From 5f68f3006f1eafaffdb13b3e85220b5d8ac0dd2a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 8 Feb 2020 15:12:26 -0500 Subject: [PATCH 001/235] replace Fix::box_change_xxx variables with Fix::box_change bitmask and add check to Domain::init() This allows a more specific tracking of whether multiple fixes are modifying the same box parameter and error out in that case. --- src/RIGID/fix_rigid_nh.cpp | 4 ++++ src/RIGID/fix_rigid_nh_small.cpp | 4 ++++ src/RIGID/fix_rigid_nph.cpp | 1 - src/RIGID/fix_rigid_nph_small.cpp | 1 - src/RIGID/fix_rigid_npt.cpp | 1 - src/RIGID/fix_rigid_npt_small.cpp | 1 - src/SHOCK/fix_msst.cpp | 15 +++++++++----- src/SRD/fix_srd.cpp | 11 ++++++---- src/USER-BOCS/fix_bocs.cpp | 8 ++++++-- src/USER-MISC/fix_npt_cauchy.cpp | 8 ++++++-- src/USER-OMP/fix_rigid_nph_omp.cpp | 1 - src/USER-OMP/fix_rigid_npt_omp.cpp | 1 - src/USER-QTB/fix_qbmsst.cpp | 12 ++++++----- src/USER-UEF/fix_nh_uef.cpp | 2 +- src/domain.cpp | 33 +++++++++++++++++++++++++++--- src/fix.cpp | 2 +- src/fix.h | 11 +++++++--- src/fix_balance.cpp | 2 +- src/fix_box_relax.cpp | 9 ++++++-- src/fix_deform.cpp | 8 ++++++-- src/fix_nh.cpp | 8 ++++++-- src/fix_press_berendsen.cpp | 6 ++++-- 22 files changed, 108 insertions(+), 41 deletions(-) diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp index 6ffb997ffa..1df7f34532 100644 --- a/src/RIGID/fix_rigid_nh.cpp +++ b/src/RIGID/fix_rigid_nh.cpp @@ -106,6 +106,10 @@ FixRigidNH::FixRigidNH(LAMMPS *lmp, int narg, char **arg) : p_period[0] != p_period[2])) error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings"); + if (p_flag[0]) box_change |= BOX_CHANGE_X; + if (p_flag[1]) box_change |= BOX_CHANGE_Y; + if (p_flag[2]) box_change |= BOX_CHANGE_Z; + if ((tstat_flag && t_period <= 0.0) || (p_flag[0] && p_period[0] <= 0.0) || (p_flag[1] && p_period[1] <= 0.0) || diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp index 136796ce18..5b75640549 100644 --- a/src/RIGID/fix_rigid_nh_small.cpp +++ b/src/RIGID/fix_rigid_nh_small.cpp @@ -120,6 +120,10 @@ FixRigidNHSmall::FixRigidNHSmall(LAMMPS *lmp, int narg, char **arg) : p_period[0] != p_period[2])) error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings"); + if (p_flag[0]) box_change |= BOX_CHANGE_X; + if (p_flag[1]) box_change |= BOX_CHANGE_Y; + if (p_flag[2]) box_change |= BOX_CHANGE_Z; + if ((tstat_flag && t_period <= 0.0) || (p_flag[0] && p_period[0] <= 0.0) || (p_flag[1] && p_period[1] <= 0.0) || diff --git a/src/RIGID/fix_rigid_nph.cpp b/src/RIGID/fix_rigid_nph.cpp index 706e08ec12..5c3b5390aa 100644 --- a/src/RIGID/fix_rigid_nph.cpp +++ b/src/RIGID/fix_rigid_nph.cpp @@ -33,7 +33,6 @@ FixRigidNPH::FixRigidNPH(LAMMPS *lmp, int narg, char **arg) : scalar_flag = 1; restart_global = 1; - box_change_size = 1; extscalar = 1; // error checks diff --git a/src/RIGID/fix_rigid_nph_small.cpp b/src/RIGID/fix_rigid_nph_small.cpp index 32ac58220d..7769ced807 100644 --- a/src/RIGID/fix_rigid_nph_small.cpp +++ b/src/RIGID/fix_rigid_nph_small.cpp @@ -33,7 +33,6 @@ FixRigidNPHSmall::FixRigidNPHSmall(LAMMPS *lmp, int narg, char **arg) : scalar_flag = 1; restart_global = 1; - box_change_size = 1; extscalar = 1; // error checks diff --git a/src/RIGID/fix_rigid_npt.cpp b/src/RIGID/fix_rigid_npt.cpp index 1f19fb4ec7..5f3fde669c 100644 --- a/src/RIGID/fix_rigid_npt.cpp +++ b/src/RIGID/fix_rigid_npt.cpp @@ -33,7 +33,6 @@ FixRigidNPT::FixRigidNPT(LAMMPS *lmp, int narg, char **arg) : scalar_flag = 1; restart_global = 1; - box_change_size = 1; extscalar = 1; // error checks diff --git a/src/RIGID/fix_rigid_npt_small.cpp b/src/RIGID/fix_rigid_npt_small.cpp index e8924be79f..d3bd5b8f57 100644 --- a/src/RIGID/fix_rigid_npt_small.cpp +++ b/src/RIGID/fix_rigid_npt_small.cpp @@ -33,7 +33,6 @@ FixRigidNPTSmall::FixRigidNPTSmall(LAMMPS *lmp, int narg, char **arg) : scalar_flag = 1; restart_global = 1; - box_change_size = 1; extscalar = 1; // error checks diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp index 2e9f751824..67b2a7fb0f 100644 --- a/src/SHOCK/fix_msst.cpp +++ b/src/SHOCK/fix_msst.cpp @@ -46,7 +46,6 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) : if (narg < 4) error->all(FLERR,"Illegal fix msst command"); restart_global = 1; - box_change_size = 1; time_integrate = 1; scalar_flag = 1; vector_flag = 1; @@ -78,10 +77,16 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) : dftb = 0; beta = 0.0; - if (strcmp(arg[3],"x") == 0) direction = 0; - else if (strcmp(arg[3],"y") == 0) direction = 1; - else if (strcmp(arg[3],"z") == 0) direction = 2; - else error->all(FLERR,"Illegal fix msst command"); + if (strcmp(arg[3],"x") == 0) { + direction = 0; + box_change |= BOX_CHANGE_X; + } else if (strcmp(arg[3],"y") == 0) { + direction = 1; + box_change |= BOX_CHANGE_Y; + } else if (strcmp(arg[3],"z") == 0) { + direction = 2; + box_change |= BOX_CHANGE_Z; + } else error->all(FLERR,"Illegal fix msst command"); velocity = force->numeric(FLERR,arg[4]); if (velocity < 0) error->all(FLERR,"Illegal fix msst command"); diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp index d5eec91f50..d87851381f 100644 --- a/src/SRD/fix_srd.cpp +++ b/src/SRD/fix_srd.cpp @@ -375,13 +375,16 @@ void FixSRD::init() change_size = change_shape = deformflag = 0; if (domain->nonperiodic == 2) change_size = 1; + + Fix **fixes = modify->fix; for (int i = 0; i < modify->nfix; i++) { - if (modify->fix[i]->box_change_size) change_size = 1; - if (modify->fix[i]->box_change_shape) change_shape = 1; - if (strcmp(modify->fix[i]->style,"deform") == 0) { + if (fixes[i]->box_change & BOX_CHANGE_SIZE) change_size = 1; + if (fixes[i]->box_change & BOX_CHANGE_SHAPE) change_shape = 1; + if (strcmp(fixes[i]->style,"deform") == 0) { deformflag = 1; FixDeform *deform = (FixDeform *) modify->fix[i]; - if (deform->box_change_shape && deform->remapflag != Domain::V_REMAP) + if ((deform->box_change & BOX_CHANGE_SHAPE) + && deform->remapflag != Domain::V_REMAP) error->all(FLERR,"Using fix srd with inconsistent " "fix deform remap option"); } diff --git a/src/USER-BOCS/fix_bocs.cpp b/src/USER-BOCS/fix_bocs.cpp index adce231bf1..3543c2f156 100644 --- a/src/USER-BOCS/fix_bocs.cpp +++ b/src/USER-BOCS/fix_bocs.cpp @@ -292,8 +292,12 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) : if (p_flag[i]) pstat_flag = 1; if (pstat_flag) { - if (p_flag[0] || p_flag[1] || p_flag[2]) box_change_size = 1; - if (p_flag[3] || p_flag[4] || p_flag[5]) box_change_shape = 1; + if (p_flag[0]) box_change |= BOX_CHANGE_X; + if (p_flag[1]) box_change |= BOX_CHANGE_Y; + if (p_flag[2]) box_change |= BOX_CHANGE_Z; + if (p_flag[3]) box_change |= BOX_CHANGE_YZ; + if (p_flag[4]) box_change |= BOX_CHANGE_XZ; + if (p_flag[5]) box_change |= BOX_CHANGE_XY; no_change_box = 1; if (allremap == 0) restart_pbc = 1; diff --git a/src/USER-MISC/fix_npt_cauchy.cpp b/src/USER-MISC/fix_npt_cauchy.cpp index 1b0deb5ae3..7a4a34bd00 100644 --- a/src/USER-MISC/fix_npt_cauchy.cpp +++ b/src/USER-MISC/fix_npt_cauchy.cpp @@ -492,8 +492,12 @@ FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) : if (p_flag[i]) pstat_flag = 1; if (pstat_flag) { - if (p_flag[0] || p_flag[1] || p_flag[2]) box_change_size = 1; - if (p_flag[3] || p_flag[4] || p_flag[5]) box_change_shape = 1; + if (p_flag[0]) box_change |= BOX_CHANGE_X; + if (p_flag[1]) box_change |= BOX_CHANGE_Y; + if (p_flag[2]) box_change |= BOX_CHANGE_Z; + if (p_flag[3]) box_change |= BOX_CHANGE_YZ; + if (p_flag[4]) box_change |= BOX_CHANGE_XZ; + if (p_flag[5]) box_change |= BOX_CHANGE_XY; no_change_box = 1; if (allremap == 0) restart_pbc = 1; diff --git a/src/USER-OMP/fix_rigid_nph_omp.cpp b/src/USER-OMP/fix_rigid_nph_omp.cpp index 31d53868c8..ff192341e4 100644 --- a/src/USER-OMP/fix_rigid_nph_omp.cpp +++ b/src/USER-OMP/fix_rigid_nph_omp.cpp @@ -33,7 +33,6 @@ FixRigidNPHOMP::FixRigidNPHOMP(LAMMPS *lmp, int narg, char **arg) : scalar_flag = 1; restart_global = 1; - box_change_size = 1; extscalar = 1; // error checks diff --git a/src/USER-OMP/fix_rigid_npt_omp.cpp b/src/USER-OMP/fix_rigid_npt_omp.cpp index 1e7c139d52..6da51e6220 100644 --- a/src/USER-OMP/fix_rigid_npt_omp.cpp +++ b/src/USER-OMP/fix_rigid_npt_omp.cpp @@ -33,7 +33,6 @@ FixRigidNPTOMP::FixRigidNPTOMP(LAMMPS *lmp, int narg, char **arg) : scalar_flag = 1; restart_global = 1; - box_change_size = 1; extscalar = 1; // error checks diff --git a/src/USER-QTB/fix_qbmsst.cpp b/src/USER-QTB/fix_qbmsst.cpp index abbf1701b8..27b1dcd4df 100644 --- a/src/USER-QTB/fix_qbmsst.cpp +++ b/src/USER-QTB/fix_qbmsst.cpp @@ -45,13 +45,16 @@ FixQBMSST::FixQBMSST(LAMMPS *lmp, int narg, char **arg) : { if (narg < 5) error->all(FLERR,"Illegal fix qbmsst command"); - if ( strcmp(arg[3],"x") == 0 ) + if ( strcmp(arg[3],"x") == 0 ) { direction = 0; - else if ( strcmp(arg[3],"y") == 0 ) + box_change |= BOX_CHANGE_X; + } else if ( strcmp(arg[3],"y") == 0 ) { direction = 1; - else if ( strcmp(arg[3],"z") == 0 ) + box_change |= BOX_CHANGE_Y; + } else if ( strcmp(arg[3],"z") == 0 ) { direction = 2; - else { + box_change |= BOX_CHANGE_Z; + } else { error->all(FLERR,"Illegal fix qbmsst command"); } velocity = atof(arg[4]); @@ -64,7 +67,6 @@ FixQBMSST::FixQBMSST(LAMMPS *lmp, int narg, char **arg) : extvector = 0; nevery = 1; restart_global = 1; - box_change_size = 1; time_integrate = 1; scalar_flag = 1; vector_flag = 1; diff --git a/src/USER-UEF/fix_nh_uef.cpp b/src/USER-UEF/fix_nh_uef.cpp index 8873688eb7..5c98a2dc85 100644 --- a/src/USER-UEF/fix_nh_uef.cpp +++ b/src/USER-UEF/fix_nh_uef.cpp @@ -163,7 +163,7 @@ FixNHUef::FixNHUef(LAMMPS *lmp, int narg, char **arg) : // flag that I change the box here (in case of nvt) - box_change_shape = 1; + box_change |= BOX_CHANGE_SHAPE; // initialize the UEFBox class which computes the box at each step diff --git a/src/domain.cpp b/src/domain.cpp index e894682556..efa2ef00cf 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -19,6 +19,7 @@ #include #include #include +#include #include "style_region.h" #include "atom.h" #include "atom_vec.h" @@ -133,13 +134,39 @@ void Domain::init() box_change_size = box_change_shape = box_change_domain = 0; + // flags for detecting, if multiple fixes try to change the + // same box size or shape parameter + + int box_change_x=0, box_change_y=0, box_change_z=0; + int box_change_yz=0, box_change_xz=0, box_change_xy=0; + Fix **fixes = modify->fix; + if (nonperiodic == 2) box_change_size = 1; for (int i = 0; i < modify->nfix; i++) { - if (modify->fix[i]->box_change_size) box_change_size = 1; - if (modify->fix[i]->box_change_shape) box_change_shape = 1; - if (modify->fix[i]->box_change_domain) box_change_domain = 1; + if (fixes[i]->box_change & Fix::BOX_CHANGE_SIZE) box_change_size = 1; + if (fixes[i]->box_change & Fix::BOX_CHANGE_SHAPE) box_change_shape = 1; + if (fixes[i]->box_change & Fix::BOX_CHANGE_DOMAIN) box_change_domain = 1; + if (fixes[i]->box_change & Fix::BOX_CHANGE_X) box_change_x++; + if (fixes[i]->box_change & Fix::BOX_CHANGE_Y) box_change_y++; + if (fixes[i]->box_change & Fix::BOX_CHANGE_Z) box_change_z++; + if (fixes[i]->box_change & Fix::BOX_CHANGE_YZ) box_change_yz++; + if (fixes[i]->box_change & Fix::BOX_CHANGE_XZ) box_change_xz++; + if (fixes[i]->box_change & Fix::BOX_CHANGE_XY) box_change_xy++; } + std::string mesg = "Must not have multiple fixes change box parameter "; + +#define CHECK_BOX_FIX_ERROR(par) \ + if (box_change_ ## par > 1) error->all(FLERR,(mesg + #par).c_str()) + + CHECK_BOX_FIX_ERROR(x); + CHECK_BOX_FIX_ERROR(y); + CHECK_BOX_FIX_ERROR(z); + CHECK_BOX_FIX_ERROR(yz); + CHECK_BOX_FIX_ERROR(xz); + CHECK_BOX_FIX_ERROR(xy); +#undef CHECK_BOX_FIX_ERROR + box_change = 0; if (box_change_size || box_change_shape || box_change_domain) box_change = 1; diff --git a/src/fix.cpp b/src/fix.cpp index d86acf0ae4..9c883a6897 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -58,7 +58,7 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) : restart_global = restart_peratom = restart_file = 0; force_reneighbor = 0; - box_change_size = box_change_shape = box_change_domain = 0; + box_change = NO_BOX_CHANGE; thermo_energy = 0; thermo_virial = 0; rigid_flag = 0; diff --git a/src/fix.h b/src/fix.h index bcab6f289e..921778ae98 100644 --- a/src/fix.h +++ b/src/fix.h @@ -30,9 +30,14 @@ class Fix : protected Pointers { int restart_file; // 1 if Fix writes own restart file, 0 if not int force_reneighbor; // 1 if Fix forces reneighboring, 0 if not - int box_change_size; // 1 if Fix changes box size, 0 if not - int box_change_shape; // 1 if Fix changes box shape, 0 if not - int box_change_domain; // 1 if Fix changes proc sub-domains, 0 if not + int box_change; // >0 if Fix changes box size, shape, or sub-domains, 0 if not + enum { + NO_BOX_CHANGE = 0, BOX_CHANGE_ANY = 1<<0, BOX_CHANGE_DOMAIN = 1<<1, + BOX_CHANGE_X = 1<<2, BOX_CHANGE_Y = 1<<3, BOX_CHANGE_Z = 1<<4, + BOX_CHANGE_YZ = 1<<5, BOX_CHANGE_XZ = 1<<6, BOX_CHANGE_XY = 1<<7, + BOX_CHANGE_SIZE = BOX_CHANGE_X | BOX_CHANGE_Y | BOX_CHANGE_Z, + BOX_CHANGE_SHAPE = BOX_CHANGE_YZ | BOX_CHANGE_XZ | BOX_CHANGE_XY + }; bigint next_reneighbor; // next timestep to force a reneighboring int thermo_energy; // 1 if fix_modify enabled ThEng, 0 if not diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp index 5ca1ec124a..b178cca83b 100644 --- a/src/fix_balance.cpp +++ b/src/fix_balance.cpp @@ -39,7 +39,7 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) : { if (narg < 6) error->all(FLERR,"Illegal fix balance command"); - box_change_domain = 1; + box_change = BOX_CHANGE_DOMAIN; scalar_flag = 1; extscalar = 0; vector_flag = 1; diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp index c19ea918b4..8d6111c0a0 100644 --- a/src/fix_box_relax.cpp +++ b/src/fix_box_relax.cpp @@ -218,8 +218,13 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal fix box/relax command"); } - if (p_flag[0] || p_flag[1] || p_flag[2]) box_change_size = 1; - if (p_flag[3] || p_flag[4] || p_flag[5]) box_change_shape = 1; + if (p_flag[0]) box_change |= BOX_CHANGE_X; + if (p_flag[1]) box_change |= BOX_CHANGE_Y; + if (p_flag[2]) box_change |= BOX_CHANGE_Z; + if (p_flag[3]) box_change |= BOX_CHANGE_YZ; + if (p_flag[4]) box_change |= BOX_CHANGE_XZ; + if (p_flag[5]) box_change |= BOX_CHANGE_XY; + if (allremap == 0) restart_pbc = 1; // error checks diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp index 9d84c4bb62..4ecfa6f433 100644 --- a/src/fix_deform.cpp +++ b/src/fix_deform.cpp @@ -211,8 +211,12 @@ rfix(NULL), irregular(NULL), set(NULL) if (set[i].style == NONE) dimflag[i] = 0; else dimflag[i] = 1; - if (dimflag[0] || dimflag[1] || dimflag[2]) box_change_size = 1; - if (dimflag[3] || dimflag[4] || dimflag[5]) box_change_shape = 1; + if (dimflag[0]) box_change |= BOX_CHANGE_X; + if (dimflag[1]) box_change |= BOX_CHANGE_Y; + if (dimflag[2]) box_change |= BOX_CHANGE_Z; + if (dimflag[3]) box_change |= BOX_CHANGE_YZ; + if (dimflag[4]) box_change |= BOX_CHANGE_XZ; + if (dimflag[5]) box_change |= BOX_CHANGE_XY; // no tensile deformation on shrink-wrapped dims // b/c shrink wrap will change box-length diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index bb3fe7559c..e397e3367a 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -476,8 +476,12 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : if (p_flag[i]) pstat_flag = 1; if (pstat_flag) { - if (p_flag[0] || p_flag[1] || p_flag[2]) box_change_size = 1; - if (p_flag[3] || p_flag[4] || p_flag[5]) box_change_shape = 1; + if (p_flag[0]) box_change |= BOX_CHANGE_X; + if (p_flag[1]) box_change |= BOX_CHANGE_Y; + if (p_flag[2]) box_change |= BOX_CHANGE_Z; + if (p_flag[3]) box_change |= BOX_CHANGE_YZ; + if (p_flag[4]) box_change |= BOX_CHANGE_XZ; + if (p_flag[5]) box_change |= BOX_CHANGE_XY; no_change_box = 1; if (allremap == 0) restart_pbc = 1; diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp index c090c554e2..184f02c440 100644 --- a/src/fix_press_berendsen.cpp +++ b/src/fix_press_berendsen.cpp @@ -40,8 +40,6 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) : { if (narg < 5) error->all(FLERR,"Illegal fix press/berendsen command"); - box_change_size = 1; - // Berendsen barostat applied every step nevery = 1; @@ -204,6 +202,10 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) : (p_flag[2] && p_period[2] <= 0.0)) error->all(FLERR,"Fix press/berendsen damping parameters must be > 0.0"); + if (p_flag[0]) box_change |= BOX_CHANGE_X; + if (p_flag[1]) box_change |= BOX_CHANGE_Y; + if (p_flag[2]) box_change |= BOX_CHANGE_Z; + // pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof // else pstyle = ANISO -> 3 dof -- GitLab From 8f3c94f33b3eb1fc2a6b4e722a3c30eece4fa831 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 8 Feb 2020 15:22:54 -0500 Subject: [PATCH 002/235] document new error message --- doc/src/Errors_messages.rst | 3 +++ src/domain.h | 4 ++++ 2 files changed, 7 insertions(+) diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index bbe84de065..f89b5f5b88 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -5815,6 +5815,9 @@ Doc page with :doc:`WARNING messages ` Cannot use the temper command with only one processor partition. Use the -partition command-line option. +*Must not have multiple fixes change box parameter ...* + Self-explanatory. + *Must read Atoms before Angles* The Atoms section of a data file must come before an Angles section. diff --git a/src/domain.h b/src/domain.h index a0bda8ae72..0ce31a8b4a 100644 --- a/src/domain.h +++ b/src/domain.h @@ -282,6 +282,10 @@ E: Both sides of boundary must be periodic Cannot specify a boundary as periodic only on the lo or hi side. Must be periodic on both sides. +E: Must not have multiple fixes change box parameter ... + +Self-explanatory. + U: Box bounds are invalid The box boundaries specified in the read_data file are invalid. The -- GitLab From f82892c45a5ca45fa01856f4e031e3e9cec855da Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 8 Feb 2020 15:28:10 -0500 Subject: [PATCH 003/235] refactor one more fix --- src/SHOCK/fix_append_atoms.cpp | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/src/SHOCK/fix_append_atoms.cpp b/src/SHOCK/fix_append_atoms.cpp index 5e85b39076..1a6b128cd5 100644 --- a/src/SHOCK/fix_append_atoms.cpp +++ b/src/SHOCK/fix_append_atoms.cpp @@ -40,7 +40,6 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) : { force_reneighbor = 1; next_reneighbor = -1; - box_change_size = 1; time_depend = 1; if (narg < 4) error->all(FLERR,"Illegal fix append/atoms command"); @@ -75,35 +74,41 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg],"xlo") == 0) { error->all(FLERR,"Only zhi currently implemented for fix append/atoms"); xloflag = 1; + box_change |= BOX_CHANGE_X; iarg++; if (domain->boundary[0][0] != 3) error->all(FLERR,"Append boundary must be shrink/minimum"); } else if (strcmp(arg[iarg],"xhi") == 0) { error->all(FLERR,"Only zhi currently implemented for fix append/atoms"); xhiflag = 1; + box_change |= BOX_CHANGE_X; iarg++; if (domain->boundary[0][1] != 3) error->all(FLERR,"Append boundary must be shrink/minimum"); } else if (strcmp(arg[iarg],"ylo") == 0) { error->all(FLERR,"Only zhi currently implemented for fix append/atoms"); yloflag = 1; + box_change |= BOX_CHANGE_Y; iarg++; if (domain->boundary[1][0] != 3) error->all(FLERR,"Append boundary must be shrink/minimum"); } else if (strcmp(arg[iarg],"yhi") == 0) { error->all(FLERR,"Only zhi currently implemented for fix append/atoms"); yhiflag = 1; + box_change |= BOX_CHANGE_Y; iarg++; if (domain->boundary[1][1] != 3) error->all(FLERR,"Append boundary must be shrink/minimum"); } else if (strcmp(arg[iarg],"zlo") == 0) { error->all(FLERR,"Only zhi currently implemented for fix append/atoms"); zloflag = 1; + box_change |= BOX_CHANGE_Z; iarg++; if (domain->boundary[2][0] != 3) error->all(FLERR,"Append boundary must be shrink/minimum"); } else if (strcmp(arg[iarg],"zhi") == 0) { zhiflag = 1; + box_change |= BOX_CHANGE_Z; iarg++; if (domain->boundary[2][1] != 3) error->all(FLERR,"Append boundary must be shrink/minimum"); -- GitLab From 1430d1cb126fa7df1bf35527a82760923e1cbb93 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 8 Feb 2020 15:30:13 -0500 Subject: [PATCH 004/235] ...and one more --- src/USER-UEF/fix_nh_uef.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-UEF/fix_nh_uef.cpp b/src/USER-UEF/fix_nh_uef.cpp index 5c98a2dc85..01e2081aca 100644 --- a/src/USER-UEF/fix_nh_uef.cpp +++ b/src/USER-UEF/fix_nh_uef.cpp @@ -244,7 +244,7 @@ void FixNHUef::init() for (int i=0; i < modify->nfix; i++) { if (strcmp(modify->fix[i]->id,id) != 0) - if (modify->fix[i]->box_change_shape != 0) + if ((modify->fix[i]->box_change & BOX_CHANGE_SHAPE) != 0) error->all(FLERR,"Can't use another fix which changes box shape with fix/nvt/npt/uef"); } -- GitLab From 994e1318dd1866201546e98f76064853edeb5731 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 17 Feb 2020 16:59:01 -0700 Subject: [PATCH 005/235] Commit JT 021720 - initial commit - added corrected Neel, new E and w calc. --- src/SPIN/pair_spin_neel.cpp | 127 +++++++++++++++++++++++++----------- src/SPIN/pair_spin_neel.h | 1 + 2 files changed, 89 insertions(+), 39 deletions(-) diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 4a5d453de2..811276cac5 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -259,7 +259,8 @@ void PairSpinNeel::compute(int eflag, int vflag) } if (eflag) { - evdwl = (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + // evdwl = (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl = compute_neel_energy(i,j,rsq,eij,spi,spj); evdwl *= 0.5*hbar; } else evdwl = 0.0; @@ -365,65 +366,69 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) /* ---------------------------------------------------------------------- */ -void PairSpinNeel::compute_neel(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3]) +void PairSpinNeel::compute_neel(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; itype = type[i]; jtype = type[j]; - double gij, q1ij, q2ij, ra; + double qr,gr,g1r,q1r,q2r,ra; double pdx, pdy, pdz; double pq1x, pq1y, pq1z; double pq2x, pq2y, pq2z; + double eij_si,eij_sj,si_sj,eij_si_2,eij_sj_3,coeff1; - // pseudo-dipolar component + // compute Neel's functions ra = rsq/g3[itype][jtype]/g3[itype][jtype]; - gij = 4.0*g1[itype][jtype]*ra; - gij *= (1.0-g2[itype][jtype]*ra); - gij *= exp(-ra); + gr = 4.0*g1[itype][jtype]*ra; + gr *= (1.0-g2[itype][jtype]*ra); + gr *= exp(-ra); - double scalar_eij_si = eij[0]*spi[0] + eij[1]*spi[1] + eij[2]*spi[2]; - double scalar_eij_sj = eij[0]*spj[0] + eij[1]*spj[1] + eij[2]*spj[2]; - double scalar_si_sj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2]; + ra = rsq/q3[itype][jtype]/q3[itype][jtype]; + qr = 4.0*q1[itype][jtype]*ra; + qr *= (1.0-q2[itype][jtype]*ra); + qr *= exp(-ra); - double gij_eij_sj = gij*scalar_eij_sj; - double gij_3 = gij/3.0; - pdx = gij_eij_sj*eij[0] - gij_3*spj[0]; - pdy = gij_eij_sj*eij[1] - gij_3*spj[1]; - pdz = gij_eij_sj*eij[2] - gij_3*spj[2]; + g1r = (gr + 12.0*qr/35.0); + q1r = 9.0*qr/5.0; + q2r = -2.0*qr/5.0; - // pseudo-quadrupolar component + // pseudo-dipolar component + + eij_si = eij[0]*spi[0] + eij[1]*spi[1] + eij[2]*spi[2]; + eij_sj = eij[0]*spj[0] + eij[1]*spj[1] + eij[2]*spj[2]; + si_sj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2]; - ra = rsq/q3[itype][jtype]/q3[itype][jtype]; - q1ij = 4.0*q1[itype][jtype]*ra; - q1ij *= (1.0-q2[itype][jtype]*ra); - q1ij *= exp(-ra); - q2ij = (-2.0*q1ij/9.0); + pdx = g1r*(eij_sj*eij[0] - spj[0]/3.0); + pdy = g1r*(eij_sj*eij[1] - spj[1]/3.0); + pdz = g1r*(eij_sj*eij[2] - spj[2]/3.0); - double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si; - pq1x = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[0]/3.0; - pq1y = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[1]/3.0; - pq1z = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[2]/3.0; + // pseudo-quadrupolar components - double pqt1 = (scalar_eij_sj*scalar_eij_sj-scalar_si_sj/3.0); - pq1x += pqt1*(2.0*scalar_eij_si*eij[0] - spj[0]/3.0); - pq1y += pqt1*(2.0*scalar_eij_si*eij[1] - spj[1]/3.0); - pq1z += pqt1*(2.0*scalar_eij_si*eij[2] - spj[2]/3.0); + eij_si_2 = eij_si*eij_si; + pq1x = -(eij_si_2 - si_sj/3.0)*spj[0]/3.0; + pq1y = -(eij_si_2 - si_sj/3.0)*spj[1]/3.0; + pq1z = -(eij_si_2 - si_sj/3.0)*spj[2]/3.0; - pq1x *= q1ij; - pq1y *= q1ij; - pq1z *= q1ij; + coeff1 = (eij_sj*eij_sj-si_sj/3.0); + pq1x += coeff1*(2.0*eij_si*eij[0] - spj[0]/3.0); + pq1y += coeff1*(2.0*eij_si*eij[1] - spj[1]/3.0); + pq1z += coeff1*(2.0*eij_si*eij[2] - spj[2]/3.0); - double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; - pq2x = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[0] + scalar_eij_sj_3*eij[0]; - pq2y = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[1] + scalar_eij_sj_3*eij[1]; - pq2z = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[2] + scalar_eij_sj_3*eij[2]; + pq1x *= q1r; + pq1y *= q1r; + pq1z *= q1r; - pq2x *= q2ij; - pq2y *= q2ij; - pq2z *= q2ij; + eij_sj_3 = eij_sj*eij_sj*eij_sj; + pq2x = 3.0*eij_si_2*eij_sj*eij[0] + eij_sj_3*eij[0]; + pq2y = 3.0*eij_si_2*eij_sj*eij[1] + eij_sj_3*eij[1]; + pq2z = 3.0*eij_si_2*eij_sj*eij[2] + eij_sj_3*eij[2]; + + pq2x *= q2r; + pq2y *= q2r; + pq2z *= q2r; // adding three contributions @@ -563,6 +568,50 @@ void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], do fi[2] = pdz + pq1z + pq2z; } +/* ---------------------------------------------------------------------- */ + +double PairSpinNeel::compute_neel_energy(int i, int j, double rsq, double eij[3], double spi[3], double spj[3]) +{ + int *type = atom->type; + int itype, jtype; + itype = type[i]; + jtype = type[j]; + + double qr,gr,g1r,q1r,q2r,ra; + double epd,epq1,epq2; + double eij_si,eij_sj,si_sj; + double eij_si_2,eij_sj_2,eij_si_3,eij_sj_3; + + // compute Neel's functions + + ra = rsq/g3[itype][jtype]/g3[itype][jtype]; + gr = 4.0*g1[itype][jtype]*ra; + gr *= (1.0-g2[itype][jtype]*ra); + gr *= exp(-ra); + + ra = rsq/q3[itype][jtype]/q3[itype][jtype]; + qr = 4.0*q1[itype][jtype]*ra; + qr *= (1.0-q2[itype][jtype]*ra); + qr *= exp(-ra); + + g1r = (gr + 12.0*qr/35.0); + q1r = 9.0*qr/5.0; + q2r = -2.0*qr/5.0; + + eij_si = eij[0]*spi[0] + eij[1]*spi[1] + eij[2]*spi[2]; + eij_sj = eij[0]*spj[0] + eij[1]*spj[1] + eij[2]*spj[2]; + si_sj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2]; + epd = g1r*(eij_si*eij_sj-si_sj/3.0); + eij_si_2 = eij_si*eij_si; + eij_sj_2 = eij_sj*eij_sj; + epq1 = q1r*(eij_si_2-si_sj/3.0)*(eij_sj_2-si_sj/3.0); + eij_si_3 = eij_si*eij_si*eij_si; + eij_sj_3 = eij_sj*eij_sj*eij_sj; + epq2 = q2r*(eij_si*eij_sj_3+eij_sj*eij_si_3); + + return (epd+epq1+epq2); +} + /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h index 5261a7f746..a39cf839c9 100644 --- a/src/SPIN/pair_spin_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -38,6 +38,7 @@ class PairSpinNeel : public PairSpin { void compute_neel(int, int, double, double *, double *, double *, double *); void compute_neel_mech(int, int, double, double *, double *, double *, double *); + double compute_neel_energy(int, int, double, double *, double *, double *); void write_restart(FILE *); void read_restart(FILE *); -- GitLab From a7878096f0e48c4fc9bce241094bc45225564462 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 17 Feb 2020 17:35:59 -0700 Subject: [PATCH 006/235] Commit2 JT 021720 - small change in energy - to do: check w and rework F --- src/SPIN/pair_spin_neel.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 811276cac5..6cf5d4843f 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -605,8 +605,8 @@ double PairSpinNeel::compute_neel_energy(int i, int j, double rsq, double eij[3] eij_si_2 = eij_si*eij_si; eij_sj_2 = eij_sj*eij_sj; epq1 = q1r*(eij_si_2-si_sj/3.0)*(eij_sj_2-si_sj/3.0); - eij_si_3 = eij_si*eij_si*eij_si; - eij_sj_3 = eij_sj*eij_sj*eij_sj; + eij_si_3 = eij_si*eij_si_2; + eij_sj_3 = eij_sj*eij_sj_2; epq2 = q2r*(eij_si*eij_sj_3+eij_sj*eij_si_3); return (epd+epq1+epq2); -- GitLab From b9a9bebd37e21692d8c732e47a2910794f9c3244 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 20 Feb 2020 12:48:44 -0700 Subject: [PATCH 007/235] delay change_box error check on per-atom restart data existing --- doc/src/change_box.rst | 40 ++++++++++++++++++++++++++++------------ src/change_box.cpp | 22 +++++++++++++++++++--- 2 files changed, 47 insertions(+), 15 deletions(-) diff --git a/doc/src/change_box.rst b/doc/src/change_box.rst index 02f06ac681..f481658849 100644 --- a/doc/src/change_box.rst +++ b/doc/src/change_box.rst @@ -147,24 +147,40 @@ new owning processors. .. note:: - The simulation box size/shape can be changed by arbitrarily - large amounts by this command. This is not a problem, except that the + The simulation box size/shape can be changed by arbitrarily large + amounts by this command. This is not a problem, except that the mapping of processors to the simulation box is not changed from its initial 3d configuration; see the :doc:`processors ` command. Thus, if the box size/shape changes dramatically, the - mapping of processors to the simulation box may not end up as optimal - as the initial mapping attempted to be. + mapping of processors to the simulation box may not end up as + optimal as the initial mapping attempted to be. You may wish to + re-balance the atoms by using the :doc:`balance ` command + if that is the case. .. note:: - Because the keywords used in this command are applied one at a - time to the simulation box and the atoms in it, care must be taken - with triclinic cells to avoid exceeding the limits on skew after each - transformation in the sequence. If skew is exceeded before the final - transformation this can be avoided by changing the order of the - sequence, or breaking the transformation into two or more smaller - transformations. For more information on the allowed limits for box - skew see the discussion on triclinic boxes on :doc:`Howto triclinic ` doc page. + You cannot use this command after reading a restart file (and + before a run is performed) if the restart file stored per-atom + information from a fix and any of the specified keywords change the + box size or shape or boundary conditions. This is because atoms + may be moved to new processors and the restart info will not + migrate with them. LAMMPS will generate an error if this could + happen. Only the *ortho* and *triclinic* keywords do not trigger + this error. One solution is to perform a "run 0" command before + using the change_box command. This clears the per-atom restart + data, whether it has been re-assigned to a new fix or not. + +.. note:: + + Because the keywords used in this command are applied one at a time + to the simulation box and the atoms in it, care must be taken with + triclinic cells to avoid exceeding the limits on skew after each + transformation in the sequence. If skew is exceeded before the + final transformation this can be avoided by changing the order of + the sequence, or breaking the transformation into two or more + smaller transformations. For more information on the allowed + limits for box skew see the discussion on triclinic boxes on + :doc:`Howto triclinic ` doc page. ---------- diff --git a/src/change_box.cpp b/src/change_box.cpp index 98119fb3bf..7ae49ca776 100644 --- a/src/change_box.cpp +++ b/src/change_box.cpp @@ -46,9 +46,6 @@ void ChangeBox::command(int narg, char **arg) if (domain->box_exist == 0) error->all(FLERR,"Change_box command before simulation box is defined"); if (narg < 2) error->all(FLERR,"Illegal change_box command"); - if (modify->nfix_restart_peratom) - error->all(FLERR,"Cannot change_box after " - "reading restart file with per-atom info"); if (comm->me == 0 && screen) fprintf(screen,"Changing box ...\n"); @@ -174,6 +171,21 @@ void ChangeBox::command(int narg, char **arg) if (nops == 0) error->all(FLERR,"Illegal change_box command"); + // move_atoms = 1 if need to move atoms to new procs after box changes + // anything other than ORTHO or TRICLINIC may cause atom movement + + int move_atoms = 0; + for (int m = 0; m < nops; m++) { + if (ops[m].style != ORTHO || ops[m].style != TRICLINIC) move_atoms = 1; + } + + // error if moving atoms and there is stored per-atom restart state + // disallowed b/c restart per-atom fix info will not move with atoms + + if (move_atoms && modify->nfix_restart_peratom) + error->all(FLERR,"Change_box parameter not allowed after " + "reading restart file with per-atom info"); + // read options from end of input line options(narg-iarg,&arg[iarg]); @@ -350,6 +362,10 @@ void ChangeBox::command(int narg, char **arg) if (domain->triclinic) domain->lamda2x(atom->nlocal); } + // done if don't need to move atoms + + if (!move_atoms) return; + // move atoms back inside simulation box and to new processors // use remap() instead of pbc() // in case box moved a long distance relative to atoms -- GitLab From 361f7bb0fd7e386d91a47436ec4dcf65a0b4eaac Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 21 Feb 2020 12:07:42 -0700 Subject: [PATCH 008/235] Commit JT 022120 - added precession_spin management in compute_spin - to do: add it for pairs - make sure users only declare 1 precession/spin --- src/SPIN/compute_spin.cpp | 70 +++++++++++++++++++++++++++++++- src/SPIN/compute_spin.h | 14 +++++++ src/SPIN/fix_precession_spin.cpp | 10 +++++ src/SPIN/fix_precession_spin.h | 4 ++ 4 files changed, 96 insertions(+), 2 deletions(-) diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 7ee2b5bcfc..0612e5720e 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -24,11 +24,15 @@ #include "compute_spin.h" #include #include +#include #include "atom.h" #include "error.h" +#include "fix_precession_spin.h" #include "force.h" #include "math_const.h" #include "memory.h" +#include "modify.h" +#include "pair_spin.h" #include "update.h" using namespace LAMMPS_NS; @@ -64,6 +68,50 @@ void ComputeSpin::init() { hbar = force->hplanck/MY_2PI; kb = force->boltz; + + // init length of vector of ptrs to Pair/Spin styles + + if (npairspin > 0) { + spin_pairs = new PairSpin*[npairspin]; + } + + // loop 2: fill vector with ptrs to Pair/Spin styles + + int count = 0; + if (npairspin == 1) { + count = 1; + spin_pairs[0] = (PairSpin *) force->pair_match("spin",0,0); + } else if (npairspin > 1) { + for (int i = 0; ipair_match("spin",0,i)) { + spin_pairs[count] = (PairSpin *) force->pair_match("spin",0,i); + count++; + } + } + } + + if (count != npairspin) + error->all(FLERR,"Incorrect number of spin pairs"); + + // set pair/spin and long/spin flags + + if (npairspin >= 1) pair_spin_flag = 1; + + for (int i = 0; ipair_match("spin/long",0,i)) { + long_spin_flag = 1; + } + } + + // ptrs FixPrecessionSpin classes + + int iforce; + for (iforce = 0; iforce < modify->nfix; iforce++) { + if (strstr(modify->fix[iforce]->style,"precession/spin")) { + precession_spin_flag = 1; + lockprecessionspin = (FixPrecessionSpin *) modify->fix[iforce]; + } + } } /* ---------------------------------------------------------------------- */ @@ -104,7 +152,24 @@ void ComputeSpin::compute_vector() mag[0] += sp[i][0]; mag[1] += sp[i][1]; mag[2] += sp[i][2]; - magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); + // magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); + + // update magnetic precession energies + + if (precession_spin_flag) { + magenergy -= lockprecessionspin->compute_zeeman_energy(sp[i]); + magenergy -= lockprecessionspin->compute_anisotropy_energy(sp[i]); + magenergy -= lockprecessionspin->compute_cubic_energy(sp[i]); + } + + // update magnetic pair interactions + + if (pair_spin_flag) { + for (int k = 0; k < npairspin; k++) { + // spin_pairs[k]->compute_single_pair(i,fmi); + } + } + tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1]; ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2]; tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0]; @@ -134,7 +199,8 @@ void ComputeSpin::compute_vector() vector[1] = magtot[1]; vector[2] = magtot[2]; vector[3] = magtot[3]; - vector[4] = magenergytot*hbar; + // vector[4] = magenergytot*hbar; + vector[4] = magenergytot; vector[5] = spintemperature; } diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h index c5d55b84cb..2ff0ba8eee 100644 --- a/src/SPIN/compute_spin.h +++ b/src/SPIN/compute_spin.h @@ -32,7 +32,21 @@ class ComputeSpin : public Compute { void compute_vector(); private: + int pair_spin_flag; // magnetic pair flags + int long_spin_flag; // magnetic long-range flag + int precession_spin_flag; // magnetic precession flags + double kb,hbar; + + // pointers to magnetic fixes + + class FixPrecessionSpin *lockprecessionspin; + + // pointers to magnetic pair styles + + int npairs, npairspin; // # of pairs, and # of spin pairs + class Pair *pair; + class PairSpin **spin_pairs; // vector of spin pairs void allocate(); }; diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 2d55de33ea..f9307d7ad0 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -302,6 +302,16 @@ void FixPrecessionSpin::compute_zeeman(int i, double fmi[3]) /* ---------------------------------------------------------------------- */ +double FixPrecessionSpin::compute_zeeman_energy(double spi[4]) +{ + double energy = 0.0; + double scalar = nhx*spi[0]+nhy*spi[1]+nhz*spi[2]; + energy = hbar*H_field*spi[3]*scalar; + return energy; +} + +/* ---------------------------------------------------------------------- */ + void FixPrecessionSpin::compute_anisotropy(double spi[3], double fmi[3]) { double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2]; diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index 6ece653ca7..3c809506c1 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -41,7 +41,11 @@ class FixPrecessionSpin : public Fix { int zeeman_flag, aniso_flag, cubic_flag; void compute_single_precession(int, double *, double *); + + // zeeman calculations + void compute_zeeman(int, double *); + double compute_zeeman_energy(double *); // uniaxial aniso calculations -- GitLab From 09d0df43e215e6ce646334b5b60c3e8e53ff85f0 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 21 Feb 2020 17:53:14 -0700 Subject: [PATCH 009/235] Commit JT 022120 - added message for only one precession/spin (+doc) - added a per pair/spin class emag table --- doc/src/fix_precession_spin.rst | 7 +++++- src/SPIN/compute_spin.cpp | 18 +++++++++++++- src/SPIN/fix_precession_spin.cpp | 9 +++++++ src/SPIN/pair_spin.cpp | 6 +++++ src/SPIN/pair_spin.h | 4 +++ src/SPIN/pair_spin_dipole_cut.cpp | 10 ++++++++ src/SPIN/pair_spin_dipole_long.cpp | 24 ++++++++++++++---- src/SPIN/pair_spin_dmi.cpp | 15 ++++++++++- src/SPIN/pair_spin_exchange.cpp | 40 ++++++++++++++++++++++++++++++ src/SPIN/pair_spin_exchange.h | 2 ++ src/SPIN/pair_spin_magelec.cpp | 14 +++++++++++ src/SPIN/pair_spin_neel.cpp | 14 +++++++++++ 12 files changed, 155 insertions(+), 8 deletions(-) diff --git a/doc/src/fix_precession_spin.rst b/doc/src/fix_precession_spin.rst index 9cd15119bd..2d23ed1037 100644 --- a/doc/src/fix_precession_spin.rst +++ b/doc/src/fix_precession_spin.rst @@ -82,6 +82,7 @@ function for the same parameters. .. image:: JPG/zeeman_langevin.jpg :align: center + :width: 600 The temperature effects are accounted for by connecting the spin :math:`i` to a thermal bath using a Langevin thermostat (see @@ -159,11 +160,15 @@ No information about this fix is written to :doc:`binary restart files Restrictions """""""""""" - The *precession/spin* style is part of the SPIN package. This style is only enabled if LAMMPS was built with this package, and if the atom\_style "spin" was declared. See the :doc:`Build package ` doc page for more info. +The *precession/spin* style can only be declared once. If more +than one precession type (for example combining an anisotropy and a Zeeman interactions) +has to be declared, they have to be chained in the same command +line (as shown in the examples above). + Related commands """""""""""""""" diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 0612e5720e..8a71be019b 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -69,6 +69,22 @@ void ComputeSpin::init() hbar = force->hplanck/MY_2PI; kb = force->boltz; + // loop 1: obtain # of Pairs, and # of Pair/Spin styles + + if (force->pair_match("spin",0,0)) { // only one Pair/Spin style + pair = force->pair_match("spin",0,0); + npairs = pair->instance_total; + npairspin = 1; + } else if (force->pair_match("spin",0,1)) { // more than one Pair/Spin style + pair = force->pair_match("spin",0,1); + npairs = pair->instance_total; + for (int i = 0; ipair_match("spin",0,i)) { + npairspin ++; + } + } + } + // init length of vector of ptrs to Pair/Spin styles if (npairspin > 0) { @@ -166,7 +182,7 @@ void ComputeSpin::compute_vector() if (pair_spin_flag) { for (int k = 0; k < npairspin; k++) { - // spin_pairs[k]->compute_single_pair(i,fmi); + magenergy += spin_pairs[k]->emag[i]; } } diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index f9307d7ad0..57e4549718 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -197,6 +197,15 @@ void FixPrecessionSpin::init() error->all(FLERR,"Illegal precession/spin command"); } + // check that fix precession/spin is only declared once + + int iprec = 0; + for (int iforce = 0; iforce < modify->nfix; iforce++) + if (strstr(modify->fix[iforce]->style,"precession/spin")) iprec++; + if (iprec > 1) + error->all(FLERR,"precession/spin command can only be declared once"); + + varflag = CONSTANT; if (magfieldstyle != CONSTANT) varflag = EQUAL; diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index f167e3455c..01b8775eab 100644 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -29,6 +29,7 @@ #include "fix.h" #include "force.h" #include "math_const.h" +#include "memory.h" #include "modify.h" #include "neighbor.h" #include "neigh_request.h" @@ -98,4 +99,9 @@ void PairSpin::init_style() if (ifix >=0) lattice_flag = ((FixNVESpin *) modify->fix[ifix])->lattice_flag; + // test emag list storing mag energies + // init. size of energy stacking lists + + nlocal_max = atom->nlocal; + memory->grow(emag,nlocal_max,"pair/spin:emag"); } diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 34f12d8d59..c8292236a3 100644 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -31,6 +31,10 @@ friend class FixNVESpin; virtual void compute(int, int) {} virtual void compute_single_pair(int, double *) {} + + // test emag list storing mag energies + int nlocal_max; // max value of nlocal (for size of lists) + double *emag; // energy list protected: double hbar; // Planck constant (eV.ps.rad-1) diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index a7372b480d..6029f8bdbb 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -64,6 +64,9 @@ PairSpinDipoleCut::~PairSpinDipoleCut() memory->destroy(setflag); memory->destroy(cut_spin_long); memory->destroy(cutsq); + + // test emag list storing mag energies + memory->destroy(emag); } } @@ -185,6 +188,13 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; + // test emag list storing mag energies + // checking size of emag + if (nlocal_max < nlocal) { // grow emag lists if necessary + nlocal_max = nlocal; + memory->grow(emag,nlocal_max,"pair/spin:emag"); + } + // computation of the exchange interaction // loop over atoms and their neighbors diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index 124522a9b9..7856035159 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -69,6 +69,9 @@ PairSpinDipoleLong::~PairSpinDipoleLong() memory->destroy(setflag); memory->destroy(cut_spin_long); memory->destroy(cutsq); + + // test emag list storing mag energies + memory->destroy(emag); } } @@ -212,6 +215,13 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; + // test emag list storing mag energies + // checking size of emag + if (nlocal_max < nlocal) { // grow emag lists if necessary + nlocal_max = nlocal; + memory->grow(emag,nlocal_max,"pair/spin:emag"); + } + pre1 = 2.0 * g_ewald / MY_PIS; pre2 = 4.0 * pow(g_ewald,3.0) / MY_PIS; pre3 = 8.0 * pow(g_ewald,5.0) / MY_PIS; @@ -221,16 +231,20 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; + itype = type[i]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; - jlist = firstneigh[i]; - jnum = numneigh[i]; spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; spi[3] = sp[i][3]; - itype = type[i]; + + // test emag list storing mag energies + emag[i] = 0.0; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; @@ -294,9 +308,9 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) if (eflag) { if (rsq <= local_cut2) { - evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] + - spi[2]*fmi[2]; + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl *= 0.5*hbar; + emag[i] += evdwl; } } else evdwl = 0.0; diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 04c2dc408d..266bc05da4 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -53,6 +53,9 @@ PairSpinDmi::~PairSpinDmi() memory->destroy(vmech_dmy); memory->destroy(vmech_dmz); memory->destroy(cutsq); + + // test emag list storing mag energies + memory->destroy(emag); } } @@ -191,6 +194,13 @@ void PairSpinDmi::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; + // test emag list storing mag energies + // checking size of emag + if (nlocal_max < nlocal) { // grow emag lists if necessary + nlocal_max = nlocal; + memory->grow(emag,nlocal_max,"pair/spin:emag"); + } + // dmi computation // loop over all atoms @@ -206,7 +216,9 @@ void PairSpinDmi::compute(int eflag, int vflag) spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; - + + // test emag list storing mag energies + emag[i] = 0.0; // loop on neighbors @@ -260,6 +272,7 @@ void PairSpinDmi::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl *= 0.5*hbar; + emag[i] += evdwl; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 6eacb04ee3..d645515506 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -50,6 +50,9 @@ PairSpinExchange::~PairSpinExchange() memory->destroy(J2); memory->destroy(J3); memory->destroy(cutsq); // to be implemented + + // test emag list storing mag energies + memory->destroy(emag); } } @@ -176,6 +179,13 @@ void PairSpinExchange::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; + // test emag list storing mag energies + // checking size of emag + if (nlocal_max < nlocal) { // grow emag lists if necessary + nlocal_max = nlocal; + memory->grow(emag,nlocal_max,"pair/spin:emag"); + } + // computation of the exchange interaction // loop over atoms and their neighbors @@ -191,6 +201,9 @@ void PairSpinExchange::compute(int eflag, int vflag) spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; + + // test emag list storing mag energies + emag[i] = 0.0; // loop on neighbors @@ -243,6 +256,10 @@ void PairSpinExchange::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl *= 0.5*hbar; + // printf("test ex energy: %g \n",evdwl); + // evdwl = -0.5*compute_energy(i,j,rsq,spi,spj); + // printf("test ex energy: %g \n",evdwl); + emag[i] += evdwl; // evdwl *= hbar; } else evdwl = 0.0; @@ -385,6 +402,29 @@ void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double ei fi[2] -= Jex_mech*eij[2]; } +/* ---------------------------------------------------------------------- + compute energy of spin pair i and j +------------------------------------------------------------------------- */ + +// double PairSpinExchange::compute_energy(int i, int j, double rsq, double spi[3], double spj[3]) +// { +// int *type = atom->type; +// int itype, jtype; +// double Jex, ra; +// double energy = 0.0; +// itype = type[i]; +// jtype = type[j]; +// +// Jex = J1_mech[itype][jtype]; +// ra = rsq/J3[itype][jtype]/J3[itype][jtype]; +// Jex = 4.0*Jex*ra; +// Jex *= (1.0-J2[itype][jtype]*ra); +// Jex *= exp(-ra); +// +// energy = Jex*(spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); +// return energy; +// } + /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index 19eafeb5ca..4e9e6bfac8 100644 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -39,6 +39,8 @@ class PairSpinExchange : public PairSpin { void compute_exchange(int, int, double, double *, double *); void compute_exchange_mech(int, int, double, double *, double *, double *, double *); + // double compute_energy(int , int , double , double *, double *); + void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index fabad4ae4d..ef91ab764a 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -51,6 +51,9 @@ PairSpinMagelec::~PairSpinMagelec() memory->destroy(v_mey); memory->destroy(v_mez); memory->destroy(cutsq); // to be deteled + + // test emag list storing mag energies + memory->destroy(emag); } } @@ -185,6 +188,13 @@ void PairSpinMagelec::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; + // test emag list storing mag energies + // checking size of emag + if (nlocal_max < nlocal) { // grow emag lists if necessary + nlocal_max = nlocal; + memory->grow(emag,nlocal_max,"pair/spin:emag"); + } + // magneto-electric computation // loop over atoms and their neighbors @@ -200,6 +210,9 @@ void PairSpinMagelec::compute(int eflag, int vflag) spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; + + // test emag list storing mag energies + emag[i] = 0.0; // loop on neighbors @@ -252,6 +265,7 @@ void PairSpinMagelec::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl *= 0.5*hbar; + emag[i] += evdwl; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 6cf5d4843f..e158906b75 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -54,6 +54,9 @@ PairSpinNeel::~PairSpinNeel() memory->destroy(q2); memory->destroy(q3); memory->destroy(cutsq); // to be deleted + + // test emag list storing mag energies + memory->destroy(emag); } } @@ -190,6 +193,13 @@ void PairSpinNeel::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; + // test emag list storing mag energies + // checking size of emag + if (nlocal_max < nlocal) { // grow emag lists if necessary + nlocal_max = nlocal; + memory->grow(emag,nlocal_max,"pair/spin:emag"); + } + // computation of the neel interaction // loop over atoms and their neighbors @@ -206,6 +216,9 @@ void PairSpinNeel::compute(int eflag, int vflag) spi[1] = sp[i][1]; spi[2] = sp[i][2]; + // test emag list storing mag energies + emag[i] = 0.0; + // loop on neighbors for (jj = 0; jj < jnum; jj++) { @@ -262,6 +275,7 @@ void PairSpinNeel::compute(int eflag, int vflag) // evdwl = (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl = compute_neel_energy(i,j,rsq,eij,spi,spj); evdwl *= 0.5*hbar; + emag[i] += evdwl; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, -- GitLab From 674781fe0e77828cbb2a946670e55103451f7c55 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Feb 2020 13:27:40 -0700 Subject: [PATCH 010/235] Add Kokkos version of compute orientorder/atom --- cmake/Modules/Packages/USER-PLUMED.cmake | 4 +- doc/Makefile | 3 + doc/lammps.1 | 11 +- doc/src/Build_extras.rst | 14 +- doc/src/Build_windows.rst | 28 +- doc/src/Eqs/centro_symmetry.jpg | Bin 4111 -> 0 bytes doc/src/Eqs/centro_symmetry.tex | 9 - doc/src/Eqs/cna_cutoff1.jpg | Bin 13431 -> 0 bytes doc/src/Eqs/cna_cutoff1.tex | 14 - doc/src/Eqs/cna_cutoff2.jpg | Bin 2518 -> 0 bytes doc/src/Eqs/cna_cutoff2.tex | 12 - doc/src/Eqs/cnp_cutoff.jpg | Bin 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src/KOKKOS/compute_orientorder_atom_kokkos.cpp create mode 100644 src/KOKKOS/compute_orientorder_atom_kokkos.h diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake index bf5c502d84..e10176f9fd 100644 --- a/cmake/Modules/Packages/USER-PLUMED.cmake +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -49,8 +49,8 @@ if(PKG_USER-PLUMED) message(STATUS "PLUMED download requested - we will build our own") include(ExternalProject) ExternalProject_Add(plumed_build - URL https://github.com/plumed/plumed2/releases/download/v2.5.3/plumed-src-2.5.3.tgz - URL_MD5 de30d6e7c2dcc0973298e24a6da24286 + URL https://github.com/plumed/plumed2/releases/download/v2.6.0/plumed-src-2.6.0.tgz + URL_MD5 204d2edae58d9b10ba3ad460cad64191 BUILD_IN_SOURCE 1 CONFIGURE_COMMAND /configure --prefix= ${CONFIGURE_REQUEST_PIC} diff --git a/doc/Makefile b/doc/Makefile index 82c099ff70..7fba611361 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -75,8 +75,11 @@ html: $(ANCHORCHECK) @rm -rf html/_sources @rm -rf html/PDF @rm -rf html/USER + @rm -rf html/JPG @cp -r src/PDF html/PDF @cp -r src/USER html/USER + @mkdir -p html/JPG + @cp `grep -A2 '\.\. image::' src/*.rst | grep ':target:' | sed -e 's,.*:target: JPG/,src/JPG/,' | sort | uniq` html/JPG/ @rm -rf html/PDF/.[sg]* @rm -rf html/USER/.[sg]* @rm -rf html/USER/*/.[sg]* diff --git a/doc/lammps.1 b/doc/lammps.1 index 492a600e9d..ee2299f4b5 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "4 February 2020" "2020-02-04" +.TH LAMMPS "18 February 2020" "2020-02-18" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. @@ -11,13 +11,18 @@ or mpirun \-np 2 .B lmp - [OPTIONS] ... +\-in [OPTIONS] ... or .B lmp \-r2data file.restart file.data +or + +.B lmp +\-h + .SH DESCRIPTION .B LAMMPS is a classical molecular dynamics code, and an acronym for \fBL\fRarge-scale @@ -249,7 +254,7 @@ the chapter on errors in the manual gives some additional information about error messages, if possible. .SH COPYRIGHT -© 2003--2019 Sandia Corporation +© 2003--2020 Sandia Corporation This package is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License version 2 as diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index d2d47f694c..e1d3b52165 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -880,6 +880,9 @@ USER-PLUMED package Before building LAMMPS with this package, you must first build PLUMED. PLUMED can be built as part of the LAMMPS build or installed separately from LAMMPS using the generic `plumed installation instructions `_. +The USER-PLUMED package has been tested to work with Plumed versions +2.4.x, 2.5.x, and 2.6.x and will error out, when trying to run calculations +with a different version of the Plumed kernel. PLUMED can be linked into MD codes in three different modes: static, @@ -1212,13 +1215,10 @@ USER-QMMM package for a QM/MM simulation. You must also build Quantum ESPRESSO and create a new executable (pwqmmm.x) which links LAMMPS and Quantum ESPRESSO together. These are steps 3 and 4 described in the - lib/qmmm/README file. Unfortunately, the Quantum ESPRESSO developers - have been breaking the interface that the QM/MM code in LAMMPS is using, - so that currently (Summer 2018) using this feature requires either - correcting the library interface feature in recent Quantum ESPRESSO - releases, or using an outdated version of QE. The last version of - Quantum ESPRESSO known to work with this QM/MM interface was version - 5.4.1 from 2016. + lib/qmmm/README file. This requires a compatible Quantum espresso + and LAMMPS version. The current interface and makefiles have + last been verified to work in February 2020 with Quantum Espresso + versions 6.3 to 6.5. **CMake build**\ : diff --git a/doc/src/Build_windows.rst b/doc/src/Build_windows.rst index fd76f3ac80..264e4bf44f 100644 --- a/doc/src/Build_windows.rst +++ b/doc/src/Build_windows.rst @@ -17,9 +17,9 @@ General remarks LAMMPS is developed and tested primarily on Linux machines. The vast majority of HPC clusters and supercomputers today runs on Linux as well. -Thus portability to other platforms is desired, but not always achieved. +While portability to other platforms is desired, it is not always achieved. The LAMMPS developers strongly rely on LAMMPS users giving feedback and -providing assistance in resolving portability issues. This particularly +providing assistance in resolving portability issues. This is particularly true for compiling LAMMPS on Windows, since this platform has significant differences with some low-level functionality. @@ -31,18 +31,20 @@ Running Linux on Windows So before trying to build LAMMPS on Windows, please consider if using the pre-compiled Windows binary packages are sufficient for your needs (as an aside, those packages themselves are build on a Linux machine -using cross-compilers). If it is necessary for your to compile LAMMPS +using cross-compilers). If it is necessary for you to compile LAMMPS on a Windows machine (e.g. because it is your main desktop), please also -consider using a virtual machine software and run a Linux virtual machine, -or - if have a recently updated Windows 10 installation - consider using -the Windows subsystem for Linux, which allows to run a bash shell from -Ubuntu and from there on, you can pretty much use that shell like you -are running on an Ubuntu Linux machine (e.g. installing software via -apt-get). For more details on that, please see :doc:`this tutorial ` +consider using a virtual machine software and compile and run LAMMPS in +a Linux virtual machine, or - if you have a recently updated Windows 10 +installation - consider using the Windows subsystem for Linux. This +optional Windows feature allows you to run the bash shell from Ubuntu +from within Windows and from there on, you can pretty much use that +shell like you are running on an Ubuntu Linux machine (e.g. installing +software via apt-get and more). For more details on that, please +see :doc:`this tutorial ` .. _gnu: -Using GNU GCC ported to Windows +Using a GNU GCC ported to Windows ----------------------------------------- One option for compiling LAMMPS on Windows natively, that has been known @@ -83,13 +85,13 @@ traditional build system, but CMake has also been successfully tested using the mingw32-cmake and mingw64-cmake wrappers that are bundled with the cross-compiler environment on Fedora machines. A CMake preset selecting all packages compatible with this cross-compilation build -is provided. You likely need to disable the GPU package unless you +is provided. You will likely need to disable the GPU package unless you download and install the contents of the pre-compiled `OpenCL ICD loader library `_ into your MinGW64 cross-compiler environment. The cross-compilation currently will only produce non-MPI serial binaries. -Please keep in mind, though, that this only applies to compiling LAMMPS. -Whether the resulting binaries do work correctly is no tested by the +Please keep in mind, though, that this only applies to **compiling** LAMMPS. +Whether the resulting binaries do work correctly is not tested by the LAMMPS developers. We instead rely on the feedback of the users of these pre-compiled LAMMPS packages for Windows. We will try to resolve issues to the best of our abilities if we become aware of them. 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J7SI3R1OQR31p)v7 diff --git a/doc/src/Eqs/compute_dpd.tex b/doc/src/Eqs/compute_dpd.tex deleted file mode 100644 index e46b0b4dd6..0000000000 --- a/doc/src/Eqs/compute_dpd.tex +++ /dev/null @@ -1,13 +0,0 @@ -\documentstyle[12pt]{article} -\pagestyle{empty} -\begin{document} - -\begin{eqnarray*} - U^{cond} = \displaystyle\sum_{i=1}^{N} u_{i}^{cond} \\ - U^{mech} = \displaystyle\sum_{i=1}^{N} u_{i}^{mech} \\ - U^{chem} = \displaystyle\sum_{i=1}^{N} u_{i}^{chem} \\ - U = \displaystyle\sum_{i=1}^{N} (u_{i}^{cond} + u_{i}^{mech} + u_{i}^{chem}) \\ - \theta_{avg} = (\frac{1}{N}\displaystyle\sum_{i=1}^{N} \frac{1}{\theta_{i}})^{-1} \\ -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/compute_fep_bar.jpg b/doc/src/Eqs/compute_fep_bar.jpg deleted file mode 100644 index 772ec9c0450a35c52b5b927cbf20e7d77e373c93..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 18106 zcmex=_85ksPA;eS`Ffj19FfeR8kK`XQPP5`i&FEFQx(E8Q_C~+(iNQZ^HMTPGV}8kGV^f7Fqztr 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b/doc/src/Eqs/compute_fep_fep.tex deleted file mode 100644 index 718aad3c40..0000000000 --- a/doc/src/Eqs/compute_fep_fep.tex +++ /dev/null @@ -1,9 +0,0 @@ -\documentstyle[12pt]{article} - -\begin{document} - -\[ \Delta_0^1 A = \sum_{i=0}^{n-1} \Delta_{\lambda_i}^{\lambda_{i+1}} A = -- kT \sum_{i=0}^{n-1} \ln \left< \exp \left( - \frac{U(\lambda_{i+1}) - - U(\lambda_i)}{kT} \right) \right>_{\lambda_i} \] - -\end{document} diff --git a/doc/src/Eqs/compute_fep_lambda.jpg b/doc/src/Eqs/compute_fep_lambda.jpg deleted file mode 100644 index 5ef9e8b9f2fbce24c23d751f23986e87f2a16445..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 10511 zcmex=_85ksPA;eS`Ffj19FfeR8kK`XQPP5`i&FEFQx(E8Q_C~+(iNQZ^HMTPGV}8kGV^f7Fqztr z+yG)i(lrAEgYc4n3?lJ*3!K{R|8YOvRb$;Pm4h6rzw^T2uy+2W3kJRt7Exeg+W+Nd`FvWd;ofT?Qit za|UY$2L@LLF9v^x5Qa#GIEG|~42E2WB8GB?8iq!OHimA72@F#iW--iXSi-Q9VI9LJ zhV2Y{7!EQVV>r!lf#E8{ZH5O7PZ?e_d|>#-@SBm5k)4s3QJ7JZQJztiQJc|-(Sp&A 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a/doc/src/Eqs/compute_fep_ti.tex +++ /dev/null @@ -1,10 +0,0 @@ -\documentstyle[12pt]{article} - -\begin{document} - -\[ \Delta_0^1 A = \int_{\lambda=0}^{\lambda=1} \left< \frac{\partial - U(\lambda)}{\partial\lambda} \right>_\lambda \mathrm{d}\lambda -\approx \sum_{i=0}^{n-1} w_i \left< \frac{U(\lambda_{i} + \delta) - - U(\lambda_i)}{\delta} \right>_{\lambda_i} \] - -\end{document} diff --git a/doc/src/Eqs/compute_fep_u.jpg b/doc/src/Eqs/compute_fep_u.jpg deleted file mode 100644 index 62df5dd0c03a6d20cca157cbc46053adb77ae90a..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 9337 zcmex=_85ksPA;eS`Ffj19FfeR8kK`XQPP5`i&FEFQx(E8Q_C~+(iNQZ^HMTPGV}8kGV^f7Fqztr z+yG)i(lrAEgYc4n3?lJ*3!K{R|8YOvRb$;Pm4h6rzw^T2uy+2W3kJRt7Exeg+W+Nd`FvWd;ofT?Qit za|UY$2L@LLF9v^x5Qa#GIEG|~42E2WB8GB?8iq!OHimA72@F#iW--iXSi-Q9VI9LJ zhV2Y{7!EQVV>r!lf#E8{ZH5O7PZ?e_d|>#-@SBm5k)4s3QJ7JZQJztiQJc|-(Sp&A z(UsAMF^DmeF@Z6iF^{p7v4*jkv72!c<1EI7j4K&8GVWwN$as?RBI8ZQhm0>7KQaDd 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b/doc/src/Eqs/fix_ehex_eom.tex deleted file mode 100644 index 344ebcef76..0000000000 --- a/doc/src/Eqs/fix_ehex_eom.tex +++ /dev/null @@ -1,8 +0,0 @@ -\documentclass[12pt]{article} -\usepackage{amsmath} -\begin{document} - \begin{align*} - \dot{\mathbf r}_i &= \mathbf v_i, \\ - \dot{\mathbf v}_i &= \frac{\mathbf f_i}{m_i} + \frac{\mathbf g_i}{m_i}. - \end{align*} -\end{document} diff --git a/doc/src/Eqs/fix_ehex_f.jpg b/doc/src/Eqs/fix_ehex_f.jpg deleted file mode 100644 index b74a28d907d1682c3a95ba59cef84f6914ae7eba..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 10352 zcmex=$<%PwSRFvdYWaQ-K{vTlA=3ppcn$O56 z$ngINgA4;B0~0gI4h9%tWn*SxXX0S|e}utJfPs;PiIItgg^7)olY^N7teS;YkWEOD zUD(i(LqsW1G*L|1D5$W}DSYCTE1Z%l&YnqalMag;nG^ z`mvdPyXT!se}7tWW6?jSa*v6RlOS8j@QyS_hhqNmEFHYb@Icb9$HqbnG%vE6<#9uy zX5`nc2eh@6z(DK1 z>QnZ|giQ+uHZ1s_d8DH~A8y)f>)B3k&Y4 z&su-x=e+z$*N>cKS2i%*crf+T&jM$T-VHm~^)6_N)$Y8%`s>ow=khPMAD8D}IPGc0 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\begin{equation*} - \mathbf g_i = - \begin{cases} \frac{m_i}{2} \frac{ F_{\Gamma_{k(\mathbf r_i)}}}{ K_{\Gamma_{k(\mathbf r_i)}}} - \left(\mathbf v_i - \mathbf v_{\Gamma_{k(\mathbf r_i)}} \right) & \mbox{$k(\mathbf r_i)> 0$ (inside a reservoir),} \\ - 0 & \mbox{otherwise, } - \end{cases} - \end{equation*} -\end{document} - diff --git a/doc/src/Eqs/fix_eos-cv.jpg b/doc/src/Eqs/fix_eos-cv.jpg deleted file mode 100644 index 37eeac8e2dfdefc78688b40a5f64393296eb5810..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 3016 zcmex=$<%PwSRFvdYWaQ-K{vTlA=3p>m)MR87 zWcYuCL56{mfr%Mp2LlYSvN5x;Gcs}fKf+)sz`(@F!pO|T%*w*W3{t?z#LU3LD##`z ztjKOCqU6Y76qr~jDyAG}Y~mc0)HrF{#VbWk6aU|0;9z8AV6bQSJKZa2%2G{SgiDd0 zchlpuS;mzbIbtt=DOGM0PHC0(T{newrh|@yYQuNa#p+g%F0MTv=jN!oN;19qq1tUZymQXXlxXd}@35_aGjry@S4xam&eiW?4{v_7GH$`=*1q3u(S>jBOnW=&3EQoY zVKwA~G({^Mm?tEI(S^Ff_!E3?4j~D*Dey(|{z~WkO zo)Oo3)t$RSw)Z~IJMiyH$6-PFALmd1yr#V`^_Xtnn%re)9PgZPQrrB3=XJr-$SKMi 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[draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N-1}\leftarrow\bm{s}_{\rm N-1}+L_{s_{\rm N-1}}.\Delta t/4$}; -\node (sN) at (6,3.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N} \leftarrow \bm{s}_{\rm N}+L_{s_{\rm N}}.\Delta t/2$ }; -\node (sN2) at (6,1.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N-1}\leftarrow\bm{s}_{\rm N-1}+L_{s_{\rm N-1}}.\Delta t/4$}; -\node (s02) at (6,0.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_0 \leftarrow \bm{s}_0+L_{s_0}.\Delta t/4$ }; - -\draw[line width=2pt,dashed, ->] (s01) -- (sN1); -\draw[line width=2pt, ->] (sN1) -- (sN); -\draw[line width=2pt, ->] (sN) -- (sN2); -\draw[line width=2pt,dashed, ->] (sN2) -- (s02); - -%from Global to Spin -\draw[line width=2pt, dashed, ->] (s1) -- (s01.west); -\draw[line width=2pt, dashed, ->] (s1) -- (s02.west); - -\end{tikzpicture} -\end{varwidth} -\end{document} diff --git a/doc/src/Eqs/fix_lb_fluid_boltzmann.jpg 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- -\begin{document} - -$$ - v(t+\frac{\Delta t}{2}) = v(t) + \frac{\Delta t}{2}\cdot a(t), -$$ - -$$ - r(t+\Delta t) = r(t) + \Delta t\cdot v(t+\frac{\Delta t}{2}), -$$ - -$$ - a(t+\Delta t) = \frac{1}{m}\cdot F\left[ r(t+\Delta t), v(t) +\lambda \cdot \Delta t\cdot a(t)\right], -$$ - -$$ - v(t+\Delta t) = v(t+\frac{\Delta t}{2}) + \frac{\Delta t}{2}\cdot a(t+\Delta t) -$$ - -\end{document} diff --git a/doc/src/Eqs/fix_nh1.jpg b/doc/src/Eqs/fix_nh1.jpg deleted file mode 100644 index af07ea3a4b3a197d6b415937d1325a7c2a5a4a00..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 68243 zcmex=_85ksPA;eS`Ffj19FfeR8kK`XQPP5`i&FEFQx(E8Q_C~+(iNQZ^HMTPGV}8kGV^f7Fqztr z+yG)i(lrAEgYc4n3?lJ*3!K{R|8YOvRb$;Pm4h6rzw^T2uy+2W3kJRt7Exeg+W+Nd`FvWd;ofT?Qit za|UY$2L@LLF9v^x5Qa#GIEG|~42E2WB8GB?8iq!OHimA72@F#iW--iXSi-Q9VI9LJ zhV2Y{7!EQVV>r!lf#E8{ZH5O7PZ?e_d|>#-@SBm5k)4s3QJ7JZQJztiQJc|-(Sp&A z(UsAMF^DmeF@Z6iF^{p7v4*jkv72!c<1EI7j4K&8GVWwN$as?RBI8ZQhm0>7KQaDd 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\omega_{Lucy}\left(r_{ij}\right) = \left( 1 + \frac{3r_{ij}}{r_c} \right) \left( 1 - \frac{r_{ij}}{r_c} \right)^3 -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/fix_rx_reaction.jpg b/doc/src/Eqs/fix_rx_reaction.jpg deleted file mode 100644 index e656cd8362ec846c0c1ebfc76f4bbe26934d4c32..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 2896 zcmex=`WYt44fi@!eT-o$`_`3ZM!>S#*A(BgYdF>R;V_EN-t-Z0>PiujL zRiBAcYf~uCqA98Tf9zKI>;Cw$-}&v_XYL!)t#|3_8fzp!-6}Ejxa-3;hTLXK8-*f2 zZx*Y#e3gU0SG4NEsk2$jUUpkYtyyrhJ$%)%4K9an2CBaIjPDZP$n&DT*iA>9FL~eU zt*=*Di8x9hy8i0sos$L{dJ=qRlf8zS|ZccsfXY;vbX{(ypw`9)qV&>1(@iY_Nsi?j;TiY&etvllEHqpqSC`l^%&nb!@NdSw`@LI!J5F7&ZIl0T9qAp~`?x39D?Q3j*gmUp zZbN%$;+t#Jb#C>(DP0`*PAAQ&@7Sy46{_d(e`FSDIyADf!4^4RT zpJCF$d7>hcJ7TtU1a2^TcyuFglUn;ruBpj-8Xdu*R;wy>S{zRVt=#&bp{4$W*o@Zh zQ`u=EGj^n|dCvM{clw!aHPfu`?0Io5@zcu|L#v3nYOmxbS=}_*#vPieH&uS#egCz~?`%4m z_v6*;MD3*~YTJUGEqV05|DG!U#5BIc|Bd)9;~$^R&aG0?2)evi^`&p6`#HJDQymj$ 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/dev/null @@ -1,19 +0,0 @@ -\documentstyle[12pt]{article} - -\begin{document} - -$$ -{R_G}^2 = \frac{1}{M}\sum_{i}^{N}{m_{i}\left( x_{i} - -\frac{1}{M}\sum_{j}^{N}{m_{j}x_{j}} \right)^{2}} -$$ - -$$ - E = K\left( R_G - R_{G0} \right)^{2} -$$ - -$$ -F_{i} = 2K\frac{m_{i}}{M}\left( 1-\frac{R_{G0}}{R_G} -\right)\left( x_{i} - \frac{1}{M}\sum_{j}^{N}{m_{j}x_{j}} \right) -$$ - -\end{document} \ No newline at end of file diff --git a/doc/src/Eqs/fix_ttm.jpg b/doc/src/Eqs/fix_ttm.jpg deleted file mode 100644 index 8d9fac3fed5340a7a37c19f213bf45f051561f2c..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 5869 zcmex=$<%PwSRFvdYWaQ-K{vTlA=3q!*{K&{C z$ngINgA4;B12ZECFu(vS8#@a#6C=m}BMhzr42&#Hj7-cdtQ;K7oD2*Mj0_--Ae)dP zyRe~%l4Br;s8M2}n6gt)SmU&-;>OOw;YpLPs1`ScCKpYdGkyWC|RY_ug~dgE8G9^G5M*t@{2wD|g)IZ}Ysdd&ioq(qGm*JlZH8 zGpRZxaOWDsy$^CHiCHdp+4$~_+t;#up2P7^E#*At9e%t?{29;MAa8?h>5iezo29Rq z+&%F!uJrX4#`_-E62HVfjw!c2{?pxJbK}t)?URbEw`o*PRW6S7GoP_2+fj=7PW|$A 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a/doc/src/Eqs/fix_ttm_ce.tex b/doc/src/Eqs/fix_ttm_ce.tex deleted file mode 100644 index f787590b8f..0000000000 --- a/doc/src/Eqs/fix_ttm_ce.tex +++ /dev/null @@ -1,13 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -$$ - C_e = C_0 + (a_0 + a_1 X + a_2 X^2 + a_3 X^3 + a_4 X^4) \exp (-(AX)^2) -$$ - -\end{document} - - - - diff --git a/doc/src/Eqs/fix_ttm_mod.jpg b/doc/src/Eqs/fix_ttm_mod.jpg deleted file mode 100644 index 7cc67200f96bae3be7633d8d0c52ed76eabd1474..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 10179 zcmex=$<%PwSRFvdYWaQ-K{vTlA=3ww)c4TA} zWcYuCL56{mfr%Mp2LlYSvN5x;Gcj`fKf>T4z`)4N!pOwJ#Kz9T&d$ofz{teR!obQV zD8#NPtYqjY638KHlvvm(rtB0Ho^(ZJ;*^Wx#-U+F#gkQ?gOjH&T+}pe}fX=RiCSP)f(Oin)GGKk;=kbnkxE}PkQDmst7C!UGn06 zl<9kgQycfx228Hn=g_e8sFRXh1*`oLrgh9$qge9eX3JZ3`v)6{o{JHAI&G`B6VtT= z)p@Gw7hUZZ)P6PWO_|0s&8Gd0ct^O|W1EPYV?!p4(1Zr|JU$UGcSHNd;4^^h*K?d!EDY*|4%Ek)azQhUYTV(m)-7tm7J<_H(f32 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-\documentclass[12pt]{article} - -\begin{document} - -$$ - C_e \rho_e \frac{\partial T_e}{\partial t} = - \bigtriangledown (\kappa_e \bigtriangledown T_e) - - g_p (T_e - T_a) + g_s T_a' + \theta (x-x_{surface})I_0 \exp(-x/l_{skin}) -$$ - -\end{document} - - - - diff --git a/doc/src/Eqs/fix_wall_colloid.jpg b/doc/src/Eqs/fix_wall_colloid.jpg deleted file mode 100644 index 8168d3a792d2e4dbf7d4df3e767771f61a57da84..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 17879 zcmex=$<%PwSRFvdYWaQ-K{vTlA=3v;!Y{AGV z$ngINgA4;B12ZECFu(vS8#@a#6C=m}BMhMe42;Yy49v{z9IPB{Y}||tj0{Z7EUavT z>_UpdhK?K}VoHIDS472)Lc=azoGsy%rSqF4SIrgaUH)0kS35y* z|Kf?yoT`1BFB$GN5nPjG`tA2R^^9FnvD#~|PB91xlJwL!v@_e;dSp`hDYtK4Q(Qlr zOgt?7beh|7X{ng+J6@RZEt&j4tp2e1$(h&pcZ$9#pLtH6&(!aOd$Q|ZsY(1LlV8uS z6a1Ddb^E(<%_%j>UNh;WF3xwKf_{FD+5CRfqNUHC@E6F&ecvH)jp^>EJ<}QP?Yq(X z=xf2w`?}Y=ZN4nJ8FV7^b&qUM=-XoE?#G$c=Vtlq{oM6?S7X2klH9T*B)F$pTW=SVB?)r!O 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--- a/doc/src/Eqs/fix_wall_colloid.tex +++ /dev/null @@ -1,14 +0,0 @@ -\documentstyle[12pt]{article} - -\begin{document} - -\begin{eqnarray} -E &=& \epsilon \left[ \frac{\sigma^{6}}{7560} - \left(\frac{6R-D}{D^{7}} + \frac{D+8R}{(D+2R)^{7}} \right) - - \frac{}{} \right. \nonumber \\ - &&\qquad \left. \frac{1}{6} \left(\frac{2R(D+R) + D(D+2R) - \left[ \ln D - \ln (D+2R) \right]}{D(D+2R)} \right) \right] -\qquad r < r_c \nonumber -\end{eqnarray} - -\end{document} diff --git a/doc/src/Eqs/fix_wall_ees.jpg b/doc/src/Eqs/fix_wall_ees.jpg deleted file mode 100644 index 0f99dae8f717cdf5456b943a3ffb7e246a1078e5..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 106786 zcmex=(ot@(Yg8bb)eOwtB85tP31Q-|?7?=bY z7;^JUih|so6e1#{6hLAyoS0l(;203#1LI@T->xz+f?8>L1BhJ| z66DOlz{JA9z`>J_#7;tDL+u4QSIM!cBr`3wLLoRmt)x7$C{>{t6cV1!&I$oV`DvLs zsUTHQOp;=#9(1ZCwW0(h=A2(pS(KTcQKEq10wV)MLk2`#d=3PMF{9WSgc!&K2u6tI zFJfS@_{zY*JOLq=G?Rg0dn*Hj#4UuF$^r%k{uTy?ZRe9qi^?FTuz)C51}+AE1`!5H 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- \qquad r < r_c -$$ - -\end{document} \ No newline at end of file diff --git a/doc/src/Eqs/fix_wall_lj93.jpg b/doc/src/Eqs/fix_wall_lj93.jpg deleted file mode 100644 index 18e502cfbfeb8b63f4b9b0df3558f8192058273f..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4883 zcmex=$<%PwSRFvdYWaQ-K{vTlA=3q!;T+GNQ z$ngINgEYu|Mi5|t0d_W4W)>!n|3?_y1sE7vm>8KEnK{_l*ti)O7#JCtm|0i_+1P~? z4TY5)IYdOw0}~5N#gvU2H*Ym|3QwAHMJ1@HdEz2f6N{9xrb$aSZn^yb76S((BLjmy z!@tumWP_M>o+mBdORkpP=Q;0aV)m*34CyjExhGyvzQ3s2v65jfQ|Wj8>(Wmw_`F@e z?|4=$Idi4VGV$|Hw{_gEH*h8vb28p4_S;+Hers1o2OR9MnLO*mJ>x8^Ig_V7DA=Z& zzNJs6%}wilwV8VXe}PJl;QpPZ8@I1adEq$W*q!xdbK5u-HpV%s6m9s)mp#iv;qSs) z4!Btz9UWbjS2>dAuh?tQRWVa1@9dr1aTgr_Gc4At;kqBTK5jEl>4GjX;Y~MgNOAtI z(K#McnG@s8>Ua5Rj!=q`LGr?RUhijF#A|PnduDvEfI*hQ?IgnlPG!S0Kh;%UUe|t< zt~jGy;XskkkqFP|v^{}0SEeOA=6+n_n;k2ut9Z89Q;wtXOQ?zKiN`Wc)0NgI-7~W0 zUo7&jO*$__FzW4x=SQFCC6wL1X-V|G@(<&lbD;6)Utp6S(dnRn6SjX!UXbPDjHz>(0q{74XbGv-V_V 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-% -\nu_i & = & \sum_s\lambda_i^{ss} -\end{eqnarray*} - -\end{document} - diff --git a/doc/src/Eqs/pair_agni.jpg b/doc/src/Eqs/pair_agni.jpg deleted file mode 100644 index e0842225c6769d15fd38205c20cf52d606f29dcd..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 15178 zcmex=oIr{vTiv|EDQ{cwTw*63@n1ILW+itY{G$w>`H|qMvW5}awt1(JSZA; z@q>zSQc)8pmzcPOq?D?fx`w8fiK&^ng{76Vi>sTvho@I?NN8AiL}XNQN@`kqMrKxV zNoiSmMP*fUOKV$uM`zch$y26In?7UatVN5LEM2yI#mZHiHgDOwZTpU$yAB;ba`f2o z6DLnyx_ss8wd*%--g@}x@sp>|p1*kc>f@)+U%r0({^RE_kiQrin8CgR5fG1|`Ad+2 ziIItgg_(sNL#FfEu$rZc*x#hF|XSfmipW(}_tk)|T7IkSbtct%i?Rdn$ z)4rc#I`+I|;^~+&M>F}xMt0_v2j6JkTDO>O;*z+maFq^Sg~}(#V^?w7pW3uXcKP|t z1@5Kw=a#RSzb$V2l0L?pUtDiB-*jat5eX9B>S=jE@&rH%~wF>~q#WIYz}OiM+eK@3kG&*5WS z(jB;UcJPkNi>H@f-BNg3i`8ChXTqK@&yx$U_ZNn(V4UbJ^I^$_T_;7lBxU`anNKKu z7wunl+vEDAyYctBYsI9U&L!`d#O}#>GUFrlOxCVSU-K!pZ^^bv{;`ZCsN&D|^ zpE75`w@A?gUs&C39snMxdHfVb&f95+@Vv}dsdaio%y;Ye-Kbn0%{@vHVGW&VR*7-iO 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a/doc/src/Eqs/pair_agni.tex +++ /dev/null @@ -1,18 +0,0 @@ -\documentclass[12pt]{article} - -\pagestyle{empty} -\begin{document} - -\begin{eqnarray*} - F_i^u & = & \sum_t^{N_t}\alpha_t \cdot \exp\left[-\frac{\left(d_{i,t}^u\right)^2}{2l^2}\right] \\ - d_{i,t}^u & = & \left|\left| V_i^u(\eta) - V_t^u(\eta) \right|\right| \\ - V_i^u(\eta) & = & \sum_{j \neq i}\frac{r^u_{ij}}{r_{ij}} \cdot e^{-\left(\frac{r_{ij}}{\eta} \right)^2} \cdot f_d\left(r_{ij}\right) \\ - f_d\left(r_{ij}\right) & = & \frac{1}{2} \left[\cos\left(\frac{\pi r_{ij}}{R_c}\right) + 1 \right] -\end{eqnarray*} - -\end{document} - -%%% Local Variables: -%%% mode: latex -%%% TeX-master: t -%%% End: diff --git a/doc/src/Eqs/pair_airebo.jpg b/doc/src/Eqs/pair_airebo.jpg deleted file mode 100644 index a3259879f1689af00465286b11d3b17145a2fd4a..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 9380 zcmex=$<%PwSRFvdYWaQ-K{vTlA=3ppdieh9G 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-\documentstyle[12pt]{article} - -\begin{document} - -\begin{eqnarray*} - F_n &=& k_n \delta_n - c_n v_n, \qquad \delta_n \le 0 \\ - &=& -k_{na} \delta_n - c_n v_n, \qquad 0 < \delta_n \le r_c \\ - &=& 0 \qquad \qquad \qquad \qquad \delta_n > r_c \\ - F_t &=& \mu k_n \delta_n - c_t v_t, \qquad \delta_n \le 0 \\ - &=& 0 \qquad \qquad \qquad \qquad \delta_n > 0 -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_coul_soft.jpg b/doc/src/Eqs/pair_coul_soft.jpg deleted file mode 100644 index dad9c745ba6bbb555427ca7b6fb448bc2853caed..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 11309 zcmex=_85ksPA;eS`Ffj19FfeR8kK`XQPP5`i&FEFQx(E8Q_C~+(iNQZ^HMTPGV}8kGV^f7Fqztr z+yG)i(lrAEgYc4n3?lJ*3!K{R|8YOvRb$;Pm4h6rzw^T2uy+2W3kJRt7Exeg+W+Nd`FvWd;ofT?Qit za|UY$2L@LLF9v^x5Qa#GIEG|~42E2WB8GB?8iq!OHimA72@F#iW--iXSi-Q9VI9LJ zhV2Y{7!EQVV>r!lf#E8{ZH5O7PZ?e_d|>#-@SBm5k)4s3QJ7JZQJztiQJc|-(Sp&A z(UsAMF^DmeF@Z6iF^{p7v4*jkv72!c<1EI7j4K&8GVWwN$as?RBI8ZQhm0>7KQaDd 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\frac{\gamma_{ij} \sigma_{ij}}{r_{ij} - a_{ij} \sigma_{ij}} \right) - \exp \left( \frac{\gamma_{ik} \sigma_{ik}}{r_{ik} - a_{ik} \sigma_{ik}} \right) -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_tersoff.jpg b/doc/src/Eqs/pair_tersoff.jpg deleted file mode 100644 index bd3e147192707ee8845611fb31abb71410e67006..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 36139 zcmex=$<%PwSRFvdYWaQ-K{vTlA=3xB5)Wpar z$ngINgA4;B0~0gI4h9%tWn*SxXJX{|e}o}UfPs;PiIJI!nVFrHlarT?9i*CtRgjHc zNKx2O$uW>aBvDjM*(kiQ(J5%+lq)L6VM#@0O$)b(o0$hsnmX;^WlmKSQ|Hj+(#adQ zUc4k>5mMZ|$i;QZrXxqM{=db*!N|zKV9)S(S_jR*md%zmVPcctJu@o#cr}81uIb9# z!VGdxrVEI#G4q<1EaEPnby^u#Cp%+a z)rHeK60g<7_Zd8Q^YOcxX?OpiTZ#HV77O{G+xz}Ar1i#J6eI-1+RBZ)4<_H8a3;Q~ z*G<+cbMCE+59Zh3;s2sxwb$dpwADse^MZTlvG+ammf3rz;8&B4sO~XKIrhnq=TCgR zv#QdoXX=GrS)1Coc-+lh(m&(I#~&+0TwGkEUZpus*^w8-zw^mD|GX(597VN+Ba7!H zD=@#@^6kyUr?=$0I$qdr=bQGiM|MqFRGYhK%hIqX<{K|xe=~8y);`|iTT=fSbnRF9 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\right)^{-\frac{1}{2n}} \\ - \zeta_{ij} & = & \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) - \exp \left[ {\lambda_3}^m (r_{ij} - r_{ik})^m \right] \\ - g(\theta) & = & \gamma_{ijk} \left( 1 + \frac{c^2}{d^2} - - \frac{c^2}{\left[ d^2 + - (\cos \theta - \cos \theta_0)^2\right]} \right) -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_tersoff_2.jpg b/doc/src/Eqs/pair_tersoff_2.jpg deleted file mode 100644 index 6cb8778a094253cc38776e110baef3e89948b75b..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 13756 zcmex=$<%PwSRFvdYWaQ-K{vTlA=3umB_`%31 z$ngINgA4;B12ZECFu(u{D;qmA6C=m}BMboo42;YyjLb~TEG%q%?3@e?j7-cd46JN| zLhOo$!j2+JfgDDOjiSmUp7d1_qyzt_s%U4v4&4Wv)Y<3PwowjJ> z)`M67-(uikWMp8lXZUw|sis%Z6p9G#$jf)#qKj!)@#jZu57tA zq5aNe(G#bGCk6Fs+I7!qD!X-UUKO|UB*#a7ul|8N7_R?n@>%n1eG`}FEz~mCp4K#l z(R#a${qG6(hOth2PQOv}QWl@hzm_X1T1#filnGo7pB%J2)IZ8ceOcuj*a9*(YYV3)*tSsDKKD&Bbj8yIV82_$*H{;$lZ@D~zt}Z;XBxl8&?{D{V 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zoo%w)g`6786x}_x>6yuS65FTda~+v!>vxqQPu>XG(0OMkby8r+H diff --git a/doc/src/Eqs/pair_tersoff_mod.tex b/doc/src/Eqs/pair_tersoff_mod.tex deleted file mode 100644 index eafc4fdeeb..0000000000 --- a/doc/src/Eqs/pair_tersoff_mod.tex +++ /dev/null @@ -1,24 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -\begin{eqnarray*} - E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} & = & f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \\ - f_C(r) & = & \left\{ \begin{array} {r@{\quad:\quad}l} - 1 & r < R - D \\ - \frac{1}{2} - \frac{9}{16} \sin \left( \frac{\pi}{2} \frac{r-R}{D} \right) - \frac{1}{16} \sin \left( \frac{3\pi}{2} \frac{r-R}{D} \right) & - R-D < r < R + D \\ - 0 & r > R + D - \end{array} \right. \\ - f_R(r) & = & A \exp (-\lambda_1 r) \\ - f_A(r) & = & -B \exp (-\lambda_2 r) \\ - b_{ij} & = & \left( 1 + {\zeta_{ij}}^\eta \right)^{-\frac{1}{2n}} \\ - \zeta_{ij} & = & \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) - \exp \left[ \alpha (r_{ij} - r_{ik})^\beta \right] \\ - g(\theta) & = & c_1 + g_o(\theta) g_a(\theta) \\ - g_o(\theta) & = & \frac{c_2 (h - \cos \theta)^2}{c_3 + (h - \cos \theta)^2} \\ - g_a(\theta) & = & 1 + c_4 \exp \left[ -c_5 (h - \cos \theta)^2 \right] \\ -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_tersoff_mod_c.jpg b/doc/src/Eqs/pair_tersoff_mod_c.jpg deleted file mode 100644 index 311ccc81ebaa809dea7da497439a7c79a405acd3..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4211 zcmex=oIr{vTivYZ;lC8CV2ag%k}P*@OcV*_8@Kj2b5{E zCr+Nabot8FYu9hwy!G(W<0ns_J%91?)yGetzkL1n{m0K=Ab&A3FoS&sA|M_^^Oqn4 z6C)D~3o{El$X|?1)W+Vi3b{j?J@ILm|lAsxcAJatm_=7RbFr7xRY>{Kfv(j z?Dz5qz3ts|ZCc@B+c(!Yt@ycoW?%}v zXD=k%&3SyS+jIFW^U8%D?K2M9PRi$-`7?UKF?WmSa$6Xax-=Frbv@hTT$!C;FXj7a z_g&SVgbsy1HXft8{Ch6XZFfEHn>zXL%EbQ+uEL@J8TO0K|I_OrdslSw!p&Cn@c@KjHWWHD}1O5 zU{_xj``S+BS}FH#Uze!J%wGpL3rc+FOzd=+zW-h(r=;b9I0j4gt?T$7uA93&V?Te6 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-\begin{document} - -\begin{eqnarray*} - V_{ij} & = & f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) + c_0 \right] -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_tersoff_zbl.jpg b/doc/src/Eqs/pair_tersoff_zbl.jpg deleted file mode 100644 index 20d60d225689e11d7f347cfec1106a6e2356da05..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 392677 zcmex=qZHWhF)%XlF>o-5FmNX(7Z*4N1o$xE1mCWKOlM%YtP3&=r!wpkf+?xR z$qWpP0SpWbNh!t2xeN@9TNoG^^pXpTN*EXzpD-{mTqrLoC}Ch=0*Q+hMMOq1Ffg59 zU|Y8ftiJYfrBS8u_&E^fm?uqfkB}xIlY8|f!lzAfx#dz zB{PqKfjfbLfx#|0BQb@6fqMZ11A|U(Za#>8hJk@WBMHfzbR>3SViMfU#Kd$s8{!wR zM>$+FiwklRE5RIU61h30$x!nc85kINQu9KC85kIZ7#J927@Qe08S)rX8FCpC859^i z7+e?_N>VFIKS4VPbQ5nQM77)eCz{SAN zAi^NYAjhE0puwQaV8md?V9nsb;L6~|;Li}k5Xlh7kj#+5kjqfSP|i@p(8$on(9JM` zVJgEchWQMO8CEc?W!S{9ona5dL55=trx`9VTxGb;@POed!)t~Q4Br@jGcq!=Gx9PD zGfFbbGpaIbGa4~kFxoM?GWswEF-9^bFs3u+F_tpcFg7!GGfrZh#ki1hCF4fMos0(= 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a/doc/src/Eqs/pair_tersoff_zbl.tex +++ /dev/null @@ -1,33 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -\begin{eqnarray*} - E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} & = & (1 - f_F(r_{ij})) V^{ZBL}_{ij} + f_F(r_{ij}) V^{Tersoff}_{ij} \\ -f_F(r_{ij}) & = & \frac{1}{1 + e^{-A_F(r_{ij} - r_C)}}\\ - \\ - \\ - V^{ZBL}_{ij} & = & \frac{1}{4\pi\epsilon_0} \frac{Z_1 Z_2 \,e^2}{r_{ij}} \phi(r_{ij}/a) \\ - a & = & \frac{0.8854\,a_0}{Z_{1}^{0.23} + Z_{2}^{0.23}}\\ - \phi(x) & = & 0.1818e^{-3.2x} + 0.5099e^{-0.9423x} + 0.2802e^{-0.4029x} + 0.02817e^{-0.2016x}\\ - \\ - \\ - V^{Tersoff}_{ij} & = & f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \\ - f_C(r) & = & \left\{ \begin{array} {r@{\quad:\quad}l} - 1 & r < R - D \\ - \frac{1}{2} - \frac{1}{2} \sin \left( \frac{\pi}{2} \frac{r-R}{D} \right) & - R-D < r < R + D \\ - 0 & r > R + D - \end{array} \right. \\ - f_R(r) & = & A \exp (-\lambda_1 r) \\ - f_A(r) & = & -B \exp (-\lambda_2 r) \\ - b_{ij} & = & \left( 1 + \beta^n {\zeta_{ij}}^n \right)^{-\frac{1}{2n}} \\ - \zeta_{ij} & = & \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) - \exp \left[ {\lambda_3}^m (r_{ij} - r_{ik})^m \right] \\ - g(\theta) & = & \gamma_{ijk} \left( 1 + \frac{c^2}{d^2} - - \frac{c^2}{\left[ d^2 + - (\cos \theta - \cos \theta_0)^2\right]} \right) -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_ufm.jpg b/doc/src/Eqs/pair_ufm.jpg deleted file mode 100644 index 40273da68063274cd6d6496d38f93ff97121df91..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 17830 zcmeAS@N?(olHy`uVBq!ia0y~yV0_8Iz%ZGEje&t-6~n_81_rK`na<7up3cq+0Y&*~ znK`Kp3?7|Rr?ZC$-;_H3{>&2bCV9GnvZl6YFw%u)(j!$d>{ zH!SQ{;9AEjAf0sZ(4rd~^iL=)Sl7*}v)~Ow|A%jTKi{){Z~y$+zjNmI|2&^Pd*|~S zW`?EB%0jA#ix`%0Tt0H}US7|M6&Y;%#2pwILl!W5$mFf+5EXgCA8__e{q+~jCel}9 zFMF=9xBnlndcNEHDH8+hLYdRvPnRvI5t2Q=Q>jpjfkVFcb;^=XwVfQPu7*(xr+%wh zCeHHrD|%xRKl>CXZ<+f~O$HXOc4a??2Ahs!k}vPDTxoZ5xEXUom?JQ4(VH_*iz_tJ 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U_{ijk}^{(3)}(r_{ij},r_{ik},\theta_{ijk}) & = & B_{ijk} - \frac{\left[ \cos \theta_{ijk} - \cos \theta_{0ijk} \right]^2} - {1+C_{ijk}\left[ \cos \theta_{ijk} - \cos \theta_{0ijk} \right]^2} \times \\ -& & \exp \left( \frac{\gamma_{ij}}{r_{ij} - r_{0,ij}} \right) - \exp \left( \frac{\gamma_{ik}}{r_{ik} - r_{0,ik}} \right), r_{ij} < r_{0,ij}, r_{ik} < r_{0,ik} -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_yukawa.jpg b/doc/src/Eqs/pair_yukawa.jpg deleted file mode 100644 index 103edc604321d02e39545dd4e55acac3884edc8c..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 2189 zcmex=$<%PwSRFvdYWaQ-K{vTlA=3t0pWMX6# zWcYuCL56{mfr%Mp2LlYSvNN-=F*0%dKf+)mz`)4D#K^?L%*M>Z4N?G7&B7|kCZxzN zZ0IN=8pt806gKT@V$wuqqo6`#r{M79#-^zYFJAe7i-CiYk%7UU;qSB#vcSfh^SHJy z-JF*3ph->qq)H!ewiMgxPTL0NeOJ`fr$02B9F%LRE3tmM+0;%gPZ=}ssJNQ#mJ6(N zv*++Hp2eA|kef7XzO~VwqbGjcR@SrSEn`a;ux+##Gpp}wYWnE*UgJ=O`-x|>{#wuM 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The "module load" command is needed once per (shell) session or shell terminal instance, unless it is automatically loaded from the shell profile. +The LAMMPS binary is built with the :ref:`KIM package ` which +results in the above command also installing the `kim-api` binaries when LAMMPS +is installed. In order to use potentials from `openkim.org `_, you +can install the `openkim-models` package + +.. parsed-literal:: + + dnf install openkim-models + Please use "lmp -help" to see which compilation options, packages, and styles are included in the binary. Thanks to Christoph Junghans (LANL) for making LAMMPS available in Fedora. +.. _openkim: https://openkim.org ---------- @@ -146,7 +156,7 @@ Thanks to Christoph Junghans (LANL) for making LAMMPS available in Fedora. Pre-built EPEL Linux executable ------------------------------------------ -Pre-built LAMMPS packages for stable releases are available +Pre-built LAMMPS (and KIM) packages for stable releases are available in the `Extra Packages for Enterprise Linux (EPEL) repository `_ for use with Red Hat Enterprise Linux (RHEL) or CentOS version 7.x and compatible Linux distributions. Names of packages, executable, @@ -187,6 +197,15 @@ is *lmp*\ . Thus to run an input in parallel on 2 CPUs you would do: Please use "lmp -help" to see which compilation options, packages, and styles are included in the binary. +The LAMMPS binary is built with the :ref:`KIM package ` which +results in the above command also installing the `kim-api` binaries when LAMMPS +is installed. In order to use potentials from `openkim.org `_, you +can install the `openkim-models` package + +.. parsed-literal:: + + zypper install openkim-models + Thanks to Christoph Junghans (LANL) for making LAMMPS available in OpenSuse. diff --git a/doc/src/Eqs/fix_integration_spin_stdecomposition.jpg b/doc/src/JPG/fix_integration_spin_stdecomposition.jpg similarity index 100% rename from doc/src/Eqs/fix_integration_spin_stdecomposition.jpg rename to doc/src/JPG/fix_integration_spin_stdecomposition.jpg diff --git a/doc/src/compute_centro_atom.rst b/doc/src/compute_centro_atom.rst index f00cc179f8..6e706d9f97 100644 --- a/doc/src/compute_centro_atom.rst +++ b/doc/src/compute_centro_atom.rst @@ -52,20 +52,23 @@ in the specified compute group. This parameter is computed using the following formula from :ref:`(Kelchner) ` -.. image:: Eqs/centro_symmetry.jpg - :align: center - -where the *N* nearest neighbors of each atom are identified and Ri and -Ri+N/2 are vectors from the central atom to a particular pair of -nearest neighbors. There are N\*(N-1)/2 possible neighbor pairs that -can contribute to this formula. The quantity in the sum is computed -for each, and the N/2 smallest are used. This will typically be for -pairs of atoms in symmetrically opposite positions with respect to the -central atom; hence the i+N/2 notation. - -*N* is an input parameter, which should be set to correspond to the -number of nearest neighbors in the underlying lattice of atoms. If -the keyword *fcc* or *bcc* is used, *N* is set to 12 and 8 +.. math:: + + CS = \sum_{i = 1}^{N/2} | \vec{R}_i + \vec{R}_{i+N/2} |^2 + + +where the :math:`N` nearest neighbors of each atom are identified and +:math:`\vec{R}_i` and :math:`\vec{R}_{i+N/2}` are vectors from the +central atom to a particular pair of nearest neighbors. There are +:math:`N (N-1)/2` possible neighbor pairs that can contribute to this +formula. The quantity in the sum is computed for each, and the +:math:`N/2` smallest are used. This will typically be for pairs of +atoms in symmetrically opposite positions with respect to the central +atom; hence the :math:`i+N/2` notation. + +:math:`N` is an input parameter, which should be set to correspond to +the number of nearest neighbors in the underlying lattice of atoms. +If the keyword *fcc* or *bcc* is used, *N* is set to 12 and 8 respectively. More generally, *N* can be set to a positive, even integer. @@ -74,9 +77,9 @@ lattice, the centro-symmetry parameter will be 0. It will be near 0 for small thermal perturbations of a perfect lattice. If a point defect exists, the symmetry is broken, and the parameter will be a larger positive value. An atom at a surface will have a large -positive parameter. If the atom does not have *N* neighbors (within -the potential cutoff), then its centro-symmetry parameter is set to -0.0. +positive parameter. If the atom does not have :math:`N` neighbors +(within the potential cutoff), then its centro-symmetry parameter is +set to 0.0. If the keyword *axes* has the setting *yes*\ , then this compute also estimates three symmetry axes for each atom's local neighborhood. The @@ -95,7 +98,7 @@ of any atom. Only atoms within the cutoff of the pairwise neighbor list are considered as possible neighbors. Atoms not in the compute group are -included in the *N* neighbors used in this calculation. +included in the :math:`N` neighbors used in this calculation. The neighbor list needed to compute this quantity is constructed each time the calculation is performed (e.g. each time a snapshot of atoms diff --git a/doc/src/compute_cna_atom.rst b/doc/src/compute_cna_atom.rst index 16ce67d7af..f270891d82 100644 --- a/doc/src/compute_cna_atom.rst +++ b/doc/src/compute_cna_atom.rst @@ -51,8 +51,12 @@ E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest neighbors for perfect BCC crystals. These formulas can be used to obtain a good cutoff distance: -.. image:: Eqs/cna_cutoff1.jpg - :align: center +.. math:: + + r_{c}^{fcc} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\ + r_{c}^{bcc} = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\ + r_{c}^{hcp} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a} + where a is the lattice constant for the crystal structure concerned and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a @@ -62,10 +66,13 @@ Also note that since the CNA calculation in LAMMPS uses the neighbors of an owned atom to find the nearest neighbors of a ghost atom, the following relation should also be satisfied: -.. image:: Eqs/cna_cutoff2.jpg - :align: center +.. math:: + + r_c + r_s > 2*{\rm cutoff} + -where Rc is the cutoff distance of the potential, Rs is the skin +where :math:`r_c` is the cutoff distance of the potential, :math:`r_s` +is the skin distance as specified by the :doc:`neighbor ` command, and cutoff is the argument used with the compute cna/atom command. LAMMPS will issue a warning if this is not the case. diff --git a/doc/src/compute_cnp_atom.rst b/doc/src/compute_cnp_atom.rst index 3290f67508..42e187ba69 100644 --- a/doc/src/compute_cnp_atom.rst +++ b/doc/src/compute_cnp_atom.rst @@ -40,13 +40,16 @@ only be performed on single component systems. This parameter is computed using the following formula from :ref:`(Tsuzuki) ` -.. image:: Eqs/cnp_eq.jpg - :align: center +.. math:: -where the index *j* goes over the *n*\ i nearest neighbors of atom -*i*\ , and the index *k* goes over the *n*\ ij common nearest neighbors -between atom *i* and atom *j*\ . Rik and Rjk are the vectors connecting atom -*k* to atoms *i* and *j*\ . The quantity in the double sum is computed + Q_{i} = \frac{1}{n_i}\sum_{j = 1}^{n_i} | \sum_{k = 1}^{n_{ij}} \vec{R}_{ik} + \vec{R}_{jk} |^2 + + +where the index *j* goes over the :math:`n_i` nearest neighbors of atom +*i*\ , and the index *k* goes over the :math:`n_{ij}` common nearest neighbors +between atom *i* and atom *j*\ . :math:`\vec{R}_{ik}` and +:math:`\vec{R}_{jk}` are the vectors connecting atom *k* to atoms *i* +and *j*\ . The quantity in the double sum is computed for each atom. The CNP calculation is sensitive to the specified cutoff value. @@ -56,8 +59,12 @@ E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest neighbors for perfect BCC crystals. These formulas can be used to obtain a good cutoff distance: -.. image:: Eqs/cnp_cutoff.jpg - :align: center +.. math:: + + r_{c}^{fcc} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\ + r_{c}^{bcc} = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\ + r_{c}^{hcp} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a} + where a is the lattice constant for the crystal structure concerned and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a @@ -67,10 +74,13 @@ Also note that since the CNP calculation in LAMMPS uses the neighbors of an owned atom to find the nearest neighbors of a ghost atom, the following relation should also be satisfied: -.. image:: Eqs/cnp_cutoff2.jpg - :align: center +.. math:: + + r_c + r_s > 2*{\rm cutoff} + -where Rc is the cutoff distance of the potential, Rs is the skin +where :math:`r_c` is the cutoff distance of the potential, :math:`r_s` is +the skin distance as specified by the :doc:`neighbor ` command, and cutoff is the argument used with the compute cnp/atom command. LAMMPS will issue a warning if this is not the case. diff --git a/doc/src/compute_dpd.rst b/doc/src/compute_dpd.rst index bca72efdcd..cb3008a73c 100644 --- a/doc/src/compute_dpd.rst +++ b/doc/src/compute_dpd.rst @@ -26,19 +26,26 @@ Description """"""""""" Define a computation that accumulates the total internal conductive -energy (U\_cond), the total internal mechanical energy (U\_mech), the -total chemical energy (U\_chem) and the *harmonic* average of the internal -temperature (dpdTheta) for the entire system of particles. See the +energy (:math:`U^{cond}`), the total internal mechanical energy +(:math:`U^{mech}`), the total chemical energy (:math:`U^{chem}`) +and the *harmonic* average of the internal temperature (:math:`\theta_{avg}`) +for the entire system of particles. See the :doc:`compute dpd/atom ` command if you want per-particle internal energies and internal temperatures. The system internal properties are computed according to the following relations: -.. image:: Eqs/compute_dpd.jpg - :align: center +.. math:: -where N is the number of particles in the system + U^{cond} = & \displaystyle\sum_{i=1}^{N} u_{i}^{cond} \\ + U^{mech} = & \displaystyle\sum_{i=1}^{N} u_{i}^{mech} \\ + U^{chem} = & \displaystyle\sum_{i=1}^{N} u_{i}^{chem} \\ + U = & \displaystyle\sum_{i=1}^{N} (u_{i}^{cond} + u_{i}^{mech} + u_{i}^{chem}) \\ + \theta_{avg} = & (\frac{1}{N}\displaystyle\sum_{i=1}^{N} \frac{1}{\theta_{i}})^{-1} \\ + + +where :math:`N` is the number of particles in the system ---------- @@ -46,8 +53,9 @@ where N is the number of particles in the system **Output info:** -This compute calculates a global vector of length 5 (U\_cond, U\_mech, -U\_chem, dpdTheta, N\_particles), which can be accessed by indices 1-5. +This compute calculates a global vector of length 5 (:math:`U^{cond}`, +:math:`U^{mech}`, :math:`U^{chem}`, :math:`\theta_{avg}`, :math:`N`), +which can be accessed by indices 1-5. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. diff --git a/doc/src/compute_dpd_atom.rst b/doc/src/compute_dpd_atom.rst index 12956cc5d6..215e16a9c9 100644 --- a/doc/src/compute_dpd_atom.rst +++ b/doc/src/compute_dpd_atom.rst @@ -23,10 +23,10 @@ Description """"""""""" Define a computation that accesses the per-particle internal -conductive energy (u\_cond), internal mechanical energy (u\_mech), -internal chemical energy (u\_chem) and -internal temperatures (dpdTheta) for each particle in a group. See -the :doc:`compute dpd ` command if you want the total +conductive energy (:math:`u^{cond}`), internal mechanical +energy (:math:`u^{mech}`), internal chemical energy (:math:`u^{chem}`) +and internal temperatures (:math:`\theta`) for each particle in a group. +See the :doc:`compute dpd ` command if you want the total internal conductive energy, the total internal mechanical energy, the total chemical energy and average internal temperature of the entire system or group of dpd @@ -34,14 +34,16 @@ particles. **Output info:** -This compute calculates a per-particle array with 4 columns (u\_cond, -u\_mech, u\_chem, dpdTheta), which can be accessed by indices 1-4 by any +This compute calculates a per-particle array with 4 columns (:math:`u^{cond}`, +:math:`u^{mech}`, :math:`u^{chem}`, :math:`\theta`), which can be accessed +by indices 1-4 by any command that uses per-particle values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -The per-particle array values will be in energy (u\_cond, u\_mech, u\_chem) -and temperature (dpdTheta) :doc:`units `. +The per-particle array values will be in energy (:math:`u^{cond}`, +:math:`u^{mech}`, :math:`u^{chem}`) +and temperature (:math:`theta`) :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_entropy_atom.rst b/doc/src/compute_entropy_atom.rst index 96d55bbb0d..9b4bb5f62b 100644 --- a/doc/src/compute_entropy_atom.rst +++ b/doc/src/compute_entropy_atom.rst @@ -53,27 +53,33 @@ information about the solid structure is required. This parameter for atom i is computed using the following formula from :ref:`(Piaggi) ` and :ref:`(Nettleton) ` , -.. image:: Eqs/pair_entropy.jpg - :align: center +.. math:: + + s_S^i=-2\pi\rho k_B \int\limits_0^{r_m} \left [ g(r) \ln g(r) - g(r) + 1 \right ] r^2 dr + where r is a distance, g(r) is the radial distribution function of atom i and rho is the density of the system. The g(r) computed for each atom i can be noisy and therefore it is smoothed using: -.. image:: Eqs/pair_entropy2.jpg - :align: center +.. math:: + + g_m^i(r) = \frac{1}{4 \pi \rho r^2} \sum\limits_{j} \frac{1}{\sqrt{2 \pi \sigma^2}} e^{-(r-r_{ij})^2/(2\sigma^2)} -where the sum in j goes through the neighbors of atom i, and sigma is a -parameter to control the smoothing. -The input parameters are *sigma* the smoothing parameter, and the -*cutoff* for the calculation of g(r). +where the sum in j goes through the neighbors of atom i, and :math:`\sigma` +is a parameter to control the smoothing. + +The input parameters are *sigma* the smoothing parameter :math:`\sigma`, +and the *cutoff* for the calculation of g(r). If the keyword *avg* has the setting *yes*\ , then this compute also averages the parameter over the neighbors of atom i according to: -.. image:: Eqs/pair_entropy3.jpg - :align: center +.. math:: + + \left< s_S^i \right> = \frac{\sum_j s_S^j + s_S^i}{N + 1} + where the sum j goes over the neighbors of atom i and N is the number of neighbors. This procedure provides a sharper distinction between diff --git a/doc/src/compute_fep.rst b/doc/src/compute_fep.rst index 1cbabef023..84b62a7f4a 100644 --- a/doc/src/compute_fep.rst +++ b/doc/src/compute_fep.rst @@ -70,14 +70,17 @@ initial interactions of the atoms that will undergo perturbation, and a term :math:`U_1` corresponding to the final interactions of these atoms: -.. image:: Eqs/compute_fep_u.jpg - :align: center +.. math:: + + U(\lambda) = U_{\mathrm{bg}} + U_1(\lambda) + U_0(\lambda) A coupling parameter :math:`\lambda` varying from 0 to 1 connects the reference and perturbed systems: -.. image:: Eqs/compute_fep_lambda.jpg - :align: center +.. math:: + + \lambda &= 0 \quad\Rightarrow\quad U = U_{\mathrm{bg}} + U_0 \\ + \lambda &= 1 \quad\Rightarrow\quad U = U_{\mathrm{bg}} + U_1 It is possible but not necessary that the coupling parameter (or a function thereof) appears as a multiplication factor of the potential @@ -89,16 +92,22 @@ This command can be combined with :doc:`fix adapt ` to perform multistage free-energy perturbation calculations along stepwise alchemical transformations during a simulation run: -.. image:: Eqs/compute_fep_fep.jpg - :align: center +.. math:: + + \Delta_0^1 A = \sum_{i=0}^{n-1} \Delta_{\lambda_i}^{\lambda_{i+1}} A = - kT + \sum_{i=0}^{n-1} \ln \left< \exp \left( - \frac{U(\lambda_{i+1}) - + U(\lambda_i)}{kT} \right) \right>_{\lambda_i} This compute is suitable for the finite-difference thermodynamic integration (FDTI) method :ref:`(Mezei) `, which is based on an evaluation of the numerical derivative of the free energy by a perturbation method using a very small :math:`\delta`: -.. image:: Eqs/compute_fep_fdti.jpg - :align: center +.. math:: + + \Delta_0^1 A = \int_{\lambda=0}^{\lambda=1} \left( \frac{\partial + A(\lambda)}{\partial\lambda} \right)_\lambda \mathrm{d}\lambda \approx + \sum_{i=0}^{n-1} w_i \frac{A(\lambda_{i} + \delta) - A(\lambda_i)}{\delta} where :math:`w_i` are weights of a numerical quadrature. The :doc:`fix adapt ` command can be used to define the stages of :math:`\lambda` at which the derivative is calculated and averaged. @@ -109,16 +118,23 @@ choosing a very small perturbation :math:`\delta` the thermodynamic integration method can be implemented using a numerical evaluation of the derivative of the potential energy with respect to :math:`\lambda`: -.. image:: Eqs/compute_fep_ti.jpg - :align: center +.. math:: + + \Delta_0^1 A = \int_{\lambda=0}^{\lambda=1} \left< \frac{\partial + U(\lambda)}{\partial\lambda} \right>_\lambda \mathrm{d}\lambda \approx + \sum_{i=0}^{n-1} w_i \left< \frac{U(\lambda_{i} + \delta) - + U(\lambda_i)}{\delta} \right>_{\lambda_i} Another technique to calculate free energy differences is the acceptance ratio method :ref:`(Bennet) `, which can be implemented by calculating the potential energy differences with :math:`\delta` = 1.0 on both the forward and reverse routes: -.. image:: Eqs/compute_fep_bar.jpg - :align: center +.. math:: + + \left< \frac{1}{1 + \exp\left[\left(U_1 - U_0 - \Delta_0^1A \right) /kT + \right]} \right>_0 = \left< \frac{1}{1 + \exp\left[\left(U_0 - U_1 + + \Delta_0^1A \right) /kT \right]} \right>_1 The value of the free energy difference is determined by numerical root finding to establish the equality. @@ -265,9 +281,11 @@ If the keyword *volume* = *yes*\ , then the Boltzmann term is multiplied by the volume so that correct ensemble averaging can be performed over trajectories during which the volume fluctuates or changes :ref:`(Allen and Tildesley) `: -.. image:: Eqs/compute_fep_vol.jpg - :align: center +.. math:: + \Delta_0^1 A = - kT \sum_{i=0}^{n-1} \ln \frac{\left< V \exp \left( - + \frac{U(\lambda_{i+1}) - U(\lambda_i)}{kT} \right) + \right>_{\lambda_i}}{\left< V \right>_{\lambda_i}} ---------- @@ -314,31 +332,21 @@ The option defaults are *tail* = *no*\ , *volume* = *no*\ . .. _Pearlman: - - **(Pearlman)** Pearlman, J Chem Phys, 98, 1487 (1994) .. _Mezei: - - **(Mezei)** Mezei, J Chem Phys, 86, 7084 (1987) .. _Bennet: - - **(Bennet)** Bennet, J Comput Phys, 22, 245 (1976) .. _BoreschKarplus: - - **(BoreschKarplus)** Boresch and Karplus, J Phys Chem A, 103, 103 (1999) .. _AllenTildesley: - - **(AllenTildesley)** Allen and Tildesley, Computer Simulation of Liquids, Oxford University Press (1987) diff --git a/doc/src/compute_gyration.rst b/doc/src/compute_gyration.rst index 6eb629c85b..fa3b6acbc5 100644 --- a/doc/src/compute_gyration.rst +++ b/doc/src/compute_gyration.rst @@ -32,24 +32,27 @@ periodic boundaries. Rg is a measure of the size of the group of atoms, and is computed as the square root of the Rg\^2 value in this formula -.. image:: Eqs/compute_gyration.jpg - :align: center - -where M is the total mass of the group, Rcm is the center-of-mass -position of the group, and the sum is over all atoms in the group. - -A Rg\^2 tensor, stored as a 6-element vector, is also calculated by -this compute. The formula for the components of the tensor is the -same as the above formula, except that (Ri - Rcm)\^2 is replaced by -(Rix - Rcmx) \* (Riy - Rcmy) for the xy component, etc. The 6 -components of the vector are ordered xx, yy, zz, xy, xz, yz. Note -that unlike the scalar Rg, each of the 6 values of the tensor is -effectively a "squared" value, since the cross-terms may be negative +.. math:: + + {R_g}^2 = \frac{1}{M} \sum_i m_i (r_i - r_{cm})^2 + + +where :math:`M` is the total mass of the group, :math:`r_{cm}` is the +center-of-mass position of the group, and the sum is over all atoms in +the group. + +A :math:`{R_g}^2` tensor, stored as a 6-element vector, is also calculated +by this compute. The formula for the components of the tensor is the +same as the above formula, except that :math:`(r_i - r_{cm})^2` is replaced +by :math:`(r_{i,x} - r_{cm,x}) \cdot (r_{i,y} - r_{cm,y})` for the xy component, +and so on. The 6 components of the vector are ordered xx, yy, zz, xy, xz, yz. +Note that unlike the scalar :math:`R_g`, each of the 6 values of the tensor +is effectively a "squared" value, since the cross-terms may be negative and taking a sqrt() would be invalid. .. note:: - The coordinates of an atom contribute to Rg in "unwrapped" form, + The coordinates of an atom contribute to :math:`R_g` in "unwrapped" form, by using the image flags associated with each atom. See the :doc:`dump custom ` command for a discussion of "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each atom. You can @@ -58,8 +61,8 @@ and taking a sqrt() would be invalid. **Output info:** -This compute calculates a global scalar (Rg) and a global vector of -length 6 (Rg\^2 tensor), which can be accessed by indices 1-6. These +This compute calculates a global scalar (:math:`R_g`) and a global vector of +length 6 (:math:`{R_g}^2` tensor), which can be accessed by indices 1-6. These values can be used by any command that uses a global scalar value or vector values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. diff --git a/doc/src/compute_gyration_chunk.rst b/doc/src/compute_gyration_chunk.rst index 4cdb6fa4d6..987cb7fa4c 100644 --- a/doc/src/compute_gyration_chunk.rst +++ b/doc/src/compute_gyration_chunk.rst @@ -52,11 +52,13 @@ boundaries. Rg is a measure of the size of a chunk, and is computed by this formula -.. image:: Eqs/compute_gyration.jpg - :align: center +.. math:: -where M is the total mass of the chunk, Rcm is the center-of-mass -position of the chunk, and the sum is over all atoms in the + {R_g}^2 = \frac{1}{M} \sum_i m_i (r_i - r_{cm})^2 + + +where :math:`M` is the total mass of the chunk, :math:`r_{cm}` is +the center-of-mass position of the chunk, and the sum is over all atoms in the chunk. Note that only atoms in the specified group contribute to the @@ -70,14 +72,16 @@ non-zero chunk IDs. If the *tensor* keyword is specified, then the scalar Rg value is not calculated, but an Rg tensor is instead calculated for each chunk. The formula for the components of the tensor is the same as the above -formula, except that (Ri - Rcm)\^2 is replaced by (Rix - Rcmx) \* (Riy - -Rcmy) for the xy component, etc. The 6 components of the tensor are +formula, except that :math:`(r_i - r_{cm})^2` is replaced by +:math:`(r_{i,x} - r_{cm,x}) \cdot (r_{i,y} - r_{cm,y})` for the xy +component, and so on. The 6 components of the tensor are ordered xx, yy, zz, xy, xz, yz. .. note:: - The coordinates of an atom contribute to Rg in "unwrapped" form, - by using the image flags associated with each atom. See the :doc:`dump custom ` command for a discussion of "unwrapped" coordinates. + The coordinates of an atom contribute to :math:`R_g` in "unwrapped" form, + by using the image flags associated with each atom. See the :doc:`dump custom ` + command for a discussion of "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each atom. You can reset the image flags (e.g. to 0) before invoking this compute by diff --git a/doc/src/compute_gyration_shape.rst b/doc/src/compute_gyration_shape.rst index 590aca59a2..96c0346926 100644 --- a/doc/src/compute_gyration_shape.rst +++ b/doc/src/compute_gyration_shape.rst @@ -33,10 +33,14 @@ due to atoms passing through periodic boundaries. The three computed shape parameters are the asphericity, b, the acylindricity, c, and the relative shape anisotropy, k: -.. image:: Eqs/compute_shape_parameters.jpg - :align: center +.. math:: -where lx <= ly <= lz are the three eigenvalues of the gyration tensor. A general description + c = & l_z - 0.5(l_y+l_x) \\ + b = & l_y - l_x \\ + k = & \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2} + + +where :math:`l_x` <= :math:`l_y` <= :math:`l_z` are the three eigenvalues of the gyration tensor. A general description of these parameters is provided in :ref:`(Mattice) ` while an application to polymer systems can be found in :ref:`(Theodorou) `. The asphericity is always non-negative and zero only when the three principal diff --git a/doc/src/compute_gyration_shape_chunk.rst b/doc/src/compute_gyration_shape_chunk.rst index 309b9d7b6d..72fec2ddc7 100644 --- a/doc/src/compute_gyration_shape_chunk.rst +++ b/doc/src/compute_gyration_shape_chunk.rst @@ -33,10 +33,14 @@ all effects due to atoms passing through periodic boundaries. The three computed shape parameters are the asphericity, b, the acylindricity, c, and the relative shape anisotropy, k: -.. image:: Eqs/compute_shape_parameters.jpg - :align: center +.. math:: -where lx <= ly <= lz are the three eigenvalues of the gyration tensor. A general description + c = & l_z - 0.5(l_y+l_x) \\ + b = & l_y - l_x \\ + k = & \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2} + + +where :math:`l_x` <= :math:`l_y` <= :math`l_z` are the three eigenvalues of the gyration tensor. A general description of these parameters is provided in :ref:`(Mattice) ` while an application to polymer systems can be found in :ref:`(Theodorou) `. The asphericity is always non-negative and zero only when the three principal moments are equal. This zero condition is met when the distribution diff --git a/doc/src/compute_hexorder_atom.rst b/doc/src/compute_hexorder_atom.rst index 66cbcf2409..45560a2aff 100644 --- a/doc/src/compute_hexorder_atom.rst +++ b/doc/src/compute_hexorder_atom.rst @@ -36,19 +36,22 @@ Examples Description """"""""""" -Define a computation that calculates *qn* the bond-orientational +Define a computation that calculates :math:`q_n` the bond-orientational order parameter for each atom in a group. The hexatic (\ *n* = 6) order parameter was introduced by :ref:`Nelson and Halperin ` as a way to detect -hexagonal symmetry in two-dimensional systems. For each atom, *qn* +hexagonal symmetry in two-dimensional systems. For each atom, :math:`q_n` is a complex number (stored as two real numbers) defined as follows: -.. image:: Eqs/hexorder.jpg - :align: center +.. math:: + + q_n = \frac{1}{nnn}\sum_{j = 1}^{nnn} e^{n i \theta({\bf r}_{ij})} + where the sum is over the *nnn* nearest neighbors -of the central atom. The angle theta -is formed by the bond vector rij and the *x* axis. theta is calculated -only using the *x* and *y* components, whereas the distance from the +of the central atom. The angle :math:`\theta` +is formed by the bond vector :math:`r_{ij}` and the *x* axis. +:math:`\theta` is calculated only using the *x* and *y* components, +whereas the distance from the central atom is calculated using all three *x*\ , *y*\ , and *z* components of the bond vector. Neighbor atoms not in the group @@ -60,22 +63,22 @@ the maximum allowable value, is the cutoff specified by the pair style. The optional keyword *nnn* defines the number of nearest -neighbors used to calculate *qn*\ . The default value is 6. +neighbors used to calculate :math:`q_n`. The default value is 6. If the value is NULL, then all neighbors up to the distance cutoff are used. The optional keyword *degree* sets the degree *n* of the order parameter. The default value is 6. For a perfect hexagonal lattice with *nnn* = 6, -*q*\ 6 = exp(6 i phi) for all atoms, where the constant 0 < phi < pi/3 +:math:`q_6 = e^{6 i \phi}` for all atoms, where the constant :math:`0 < \phi < \frac{\pi}{3}` depends only on the orientation of the lattice relative to the *x* axis. In an isotropic liquid, local neighborhoods may still exhibit weak hexagonal symmetry, but because the orientational correlation -decays quickly with distance, the value of phi will be different for -different atoms, and so when *q*\ 6 is averaged over all the atoms -in the system, \|<\ *q*\ 6>\| << 1. +decays quickly with distance, the value of :math:`\phi` will be different for +different atoms, and so when :math:`q_6` is averaged over all the atoms +in the system, :math:`| \left< q_6 \right> | << 1`. -The value of *qn* is set to zero for atoms not in the +The value of :math:`q_n` is set to zero for atoms not in the specified compute group, as well as for atoms that have less than *nnn* neighbors within the distance cutoff. @@ -102,8 +105,8 @@ too frequently. **Output info:** This compute calculates a per-atom array with 2 columns, giving the -real and imaginary parts *qn*\ , a complex number restricted to the -unit disk of the complex plane i.e. Re(\ *qn*\ )\^2 + Im(\ *qn*\ )\^2 <= 1 . +real and imaginary parts :math:`q_n`, a complex number restricted to the +unit disk of the complex plane i.e. :math:`Re(q_n)^2 + Im(q_n)^2 <= 1`. These values can be accessed by any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` doc diff --git a/doc/src/compute_msd_nongauss.rst b/doc/src/compute_msd_nongauss.rst index 180b922097..8168d25ca6 100644 --- a/doc/src/compute_msd_nongauss.rst +++ b/doc/src/compute_msd_nongauss.rst @@ -46,8 +46,10 @@ dz\*dz)\*(dx\*dx + dy\*dy + dz\*dz), summed and averaged over atoms in the group. The 3rd component is the nonGaussian diffusion parameter NGP = 3\*drfourth/(5\*drsquared\*drsquared), i.e. -.. image:: Eqs/compute_msd_nongauss.jpg - :align: center +.. math:: + + NGP(t) = 3<(r(t)-r(0))^4>/(5<(r(t)-r(0))^2>^2) - 1 + The NGP is a commonly used quantity in studies of dynamical heterogeneity. Its minimum theoretical value (-0.4) occurs when all diff --git a/doc/src/compute_orientorder_atom.rst b/doc/src/compute_orientorder_atom.rst index 401f6b46a2..b864db82a7 100644 --- a/doc/src/compute_orientorder_atom.rst +++ b/doc/src/compute_orientorder_atom.rst @@ -42,23 +42,25 @@ Description """"""""""" Define a computation that calculates a set of bond-orientational -order parameters *Ql* for each atom in a group. These order parameters +order parameters :math:`Q_l` for each atom in a group. These order parameters were introduced by :ref:`Steinhardt et al. ` as a way to characterize the local orientational order in atomic structures. -For each atom, *Ql* is a real number defined as follows: +For each atom, :math:`Q_l` is a real number defined as follows: -.. image:: Eqs/orientorder.jpg - :align: center +.. math:: + + \bar{Y}_{lm} = & \frac{1}{nnn}\sum_{j = 1}^{nnn} Y_{lm}( \theta( {\bf r}_{ij} ), \phi( {\bf r}_{ij} ) ) \\ + Q_l = & \sqrt{\frac{4 \pi}{2 l + 1} \sum_{m = -l}^{m = l} \bar{Y}_{lm} \bar{Y}^*_{lm}} The first equation defines the spherical harmonic order parameters. These are complex number components of the 3D analog of the 2D order -parameter *qn*\ , which is implemented as LAMMPS compute +parameter :math:`q_n`, which is implemented as LAMMPS compute :doc:`hexorder/atom `. The summation is over the *nnn* nearest neighbors of the central atom. The angles theta and phi are the standard spherical polar angles -defining the direction of the bond vector *rij*\ . -The second equation defines *Ql*\ , which is a +defining the direction of the bond vector :math:`r_{ij}`. +The second equation defines :math:`Q_l`, which is a rotationally invariant non-negative amplitude obtained by summing over all the components of degree *l*\ . @@ -68,42 +70,45 @@ the maximum allowable value, is the cutoff specified by the pair style. The optional keyword *nnn* defines the number of nearest -neighbors used to calculate *Ql*\ . The default value is 12. +neighbors used to calculate :math:`Q_l`. The default value is 12. If the value is NULL, then all neighbors up to the specified distance cutoff are used. The optional keyword *degrees* defines the list of order parameters to be computed. The first argument *nlvalues* is the number of order parameters. This is followed by that number of non-negative integers giving the -degree of each order parameter. Because *Q*\ 2 and all odd-degree order +degree of each order parameter. Because :math:`Q_2` and all odd-degree order parameters are zero for atoms in cubic crystals (see -:ref:`Steinhardt `), the default order parameters are *Q*\ 4, -*Q*\ 6, *Q*\ 8, *Q*\ 10, and *Q*\ 12. For the FCC crystal with *nnn* =12, *Q*\ 4 -= sqrt(7/3)/8 = 0.19094.... The numerical values of all order -parameters up to *Q*\ 12 for a range of commonly encountered -high-symmetry structures are given in Table I of :ref:`Mickel et al. `, and these can be reproduced with this compute - -The optional keyword *wl* will output the third-order invariants *Wl* +:ref:`Steinhardt `), the default order parameters are :math:`Q_4`, +:math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`. For the FCC +crystal with *nnn* =12, :math:`Q_4 = \sqrt{\frac{7}{192}} = 0.19094...`. +The numerical values of all order +parameters up to :math:`Q_12` for a range of commonly encountered +high-symmetry structures are given in Table I of :ref:`Mickel et al. `, +and these can be reproduced with this compute. + +The optional keyword *wl* will output the third-order invariants :math:`W_l` (see Eq. 1.4 in :ref:`Steinhardt `) for the same degrees as -for the *Ql* parameters. For the FCC crystal with *nnn* =12, -*W*\ 4 = -sqrt(14/143).(49/4096)/Pi\^1.5 = -0.0006722136... +for the :math:`Q_l` parameters. For the FCC crystal with *nnn* =12, +:math:`W_4` = -sqrt(14/143).(49/4096)/Pi\^1.5 = -0.0006722136... The optional keyword *wl/hat* will output the normalized third-order -invariants *Wlhat* (see Eq. 2.2 in :ref:`Steinhardt `) -for the same degrees as for the *Ql* parameters. For the FCC crystal -with *nnn* =12, *W*\ 4hat = -7/3\*sqrt(2/429) = -0.159317...The numerical -values of *Wlhat* for a range of commonly encountered high-symmetry +invariants :math:`\hat{W}_l` (see Eq. 2.2 in :ref:`Steinhardt `) +for the same degrees as for the :math:`Q_l` parameters. For the FCC crystal +with *nnn* =12, :math:`\hat{W}_4 = -\frac{7}{3} \sqrt{\frac{2}{429}} = -0.159317...` +The numerical +values of :math:`\hat{W}_l` for a range of commonly encountered high-symmetry structures are given in Table I of :ref:`Steinhardt `, and these can be reproduced with this keyword. The optional keyword *components* will output the components of the -normalized complex vector *Ybar\_lm* of degree *ldegree*\ , which must be +normalized complex vector :math:`\bar{Y}_{lm}` of degree *ldegree*\ , which must be explicitly included in the keyword *degrees*\ . This option can be used in conjunction with :doc:`compute coord\_atom ` to calculate the ten Wolde's criterion to identify crystal-like particles, as discussed in :ref:`ten Wolde `. -The value of *Ql* is set to zero for atoms not in the +The value of :math:`Q_l` is set to zero for atoms not in the specified compute group, as well as for atoms that have less than *nnn* neighbors within the distance cutoff, unless *nnn* is NULL. @@ -130,19 +135,19 @@ too frequently. **Output info:** This compute calculates a per-atom array with *nlvalues* columns, -giving the *Ql* values for each atom, which are real numbers on the -range 0 <= *Ql* <= 1. +giving the :math:`Q_l` values for each atom, which are real numbers on the +range :math:`0 <= Q_l <= 1`. -If the keyword *wl* is set to yes, then the *Wl* values for each +If the keyword *wl* is set to yes, then the :math:`W_l` values for each atom will be added to the output array, which are real numbers. -If the keyword *wl/hat* is set to yes, then the *Wl\_hat* +If the keyword *wl/hat* is set to yes, then the :math:`\hat{W}_l` values for each atom will be added to the output array, which are real numbers. If the keyword *components* is set, then the real and imaginary parts -of each component of (normalized) *Ybar\_lm* will be added to the -output array in the following order: Re(*Ybar\_-m*) Im(*Ybar\_-m*) -Re(*Ybar\_-m+1*) Im(*Ybar\_-m+1*) ... Re(*Ybar\_m*) Im(*Ybar\_m*). This +of each component of (normalized) :math:`\bar{Y}_{lm}` will be added to the +output array in the following order: :math:`Re(\bar{Y}_{-m}) Im(\bar{Y}_{-m}) +Re(\bar{Y}_{-m+1}) Im(\bar{Y}_{-m+1}) ... Re(\bar{Y}_m) Im(\bar{Y}_m)`. This way, the per-atom array will have a total of *nlvalues*\ +2\*(2\ *l*\ +1) columns. @@ -163,7 +168,7 @@ Default """"""" The option defaults are *cutoff* = pair style cutoff, *nnn* = 12, -*degrees* = 5 4 6 8 10 12 i.e. *Q*\ 4, *Q*\ 6, *Q*\ 8, *Q*\ 10, and *Q*\ 12, +*degrees* = 5 4 6 8 10 12 i.e. :math:`Q_4`, :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`, *wl* = no, *wl/hat* = no, and *components* off @@ -172,21 +177,16 @@ The option defaults are *cutoff* = pair style cutoff, *nnn* = 12, .. _Steinhardt: - - **(Steinhardt)** P. Steinhardt, D. Nelson, and M. Ronchetti, Phys. Rev. B 28, 784 (1983). .. _Mickel: - - **(Mickel)** W. Mickel, S. C. Kapfer, G. E. Schroeder-Turkand, K. Mecke, J. Chem. Phys. 138, 044501 (2013). .. _tenWolde2: - **(tenWolde)** P. R. ten Wolde, M. J. Ruiz-Montero, D. Frenkel, J. Chem. Phys. 104, 9932 (1996). diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst index c6530ed11e..ed3b90c8e1 100644 --- a/doc/src/compute_pressure.rst +++ b/doc/src/compute_pressure.rst @@ -37,8 +37,10 @@ of atoms via the :doc:`compute reduce ` command. The pressure is computed by the formula -.. image:: Eqs/pressure.jpg - :align: center +.. math:: + + P = \frac{N k_B T}{V} + \frac{\sum_{i}^{N'} r_i \bullet f_i}{dV} + where N is the number of atoms in the system (see discussion of DOF below), Kb is the Boltzmann constant, T is the temperature, d is the @@ -62,8 +64,11 @@ ordered xx, yy, zz, xy, xz, yz. The equation for the I,J components the first term uses components of the kinetic energy tensor and the second term uses components of the virial tensor: -.. image:: Eqs/pressure_tensor.jpg - :align: center +.. math:: + + P_{IJ} = \frac{\sum_{k}^{N} m_k v_{k_I} v_{k_J}}{V} + + \frac{\sum_{k}^{N'} r_{k_I} f_{k_J}}{V} + If no extra keywords are listed, the entire equations above are calculated. This includes a kinetic energy (temperature) term and the diff --git a/doc/src/compute_ptm_atom.rst b/doc/src/compute_ptm_atom.rst index e7667adae9..1b5066e473 100644 --- a/doc/src/compute_ptm_atom.rst +++ b/doc/src/compute_ptm_atom.rst @@ -62,8 +62,11 @@ to identify potential structure matches. Next, the deviation is computed betwee local structure (in the simulation) and a template of the ideal lattice structure. The deviation is calculated as: -.. image:: Eqs/ptm_rmsd.jpg - :align: center +.. math:: + + \text{RMSD}(\mathbf{u}, \mathbf{v}) = \min_{s, \mathbf{Q}} \sqrt{\frac{1}{N} \sum\limits_{i=1}^{N} + {\left|\left| s[\vec{u_i} - \overline{\mathbf{u}}] - \mathbf{Q} \vec{v_i} \right|\right|}^2} + Here, u and v contain the coordinates of the local and ideal structures respectively, s is a scale factor, and Q is a rotation. The best match is identified by the diff --git a/doc/src/compute_saed.rst b/doc/src/compute_saed.rst index 9b4067043f..2a9c05f218 100644 --- a/doc/src/compute_saed.rst +++ b/doc/src/compute_saed.rst @@ -59,14 +59,14 @@ radiation of wavelength lambda. The electron diffraction intensity I at each reciprocal lattice point is computed from the structure factor F using the equations: -.. image:: Eqs/compute_saed1.jpg - :align: center +.. math:: + + I = & \frac{F^{*}F}{N} \\ + F(\mathbf{k}) = & \sum_{j=1}^{N}f_j(\theta)exp(2\pi i \mathbf{k} \cdot \mathbf{r}_j) -.. image:: Eqs/compute_saed2.jpg - :align: center -Here, K is the location of the reciprocal lattice node, rj is the -position of each atom, fj are atomic scattering factors. +Here, K is the location of the reciprocal lattice node, :math:`r_j` is the +position of each atom, :math:`f_j` are atomic scattering factors. Diffraction intensities are calculated on a three-dimensional mesh of reciprocal lattice nodes. The mesh spacing is defined either (a) by @@ -119,33 +119,117 @@ for each atom type (type1 type2 ... typeN) and angle of diffraction. The analytic approximation is computed using the formula :ref:`(Brown) `: -.. image:: Eqs/compute_saed3.jpg - :align: center +.. math:: + + f_j\left ( \frac{sin(\theta)}{\lambda} \right )=\sum_{i}^{5} + a_i exp\left ( -b_i \frac{sin^{2}(\theta)}{\lambda^{2}} \right ) + Coefficients parameterized by :ref:`(Fox) ` are assigned for each atom type designating the chemical symbol and charge of each atom type. Valid chemical symbols for compute saed are: -H: He: Li: Be: B: -C: N: O: F: Ne: -Na: Mg: Al: Si: P: -S: Cl: Ar: K: Ca: -Sc: Ti: V: Cr: Mn: -Fe: Co: Ni: Cu: Zn: -Ga: Ge: As: Se: Br: -Kr: Rb: Sr: Y: Zr: -Nb: Mo: Tc: Ru: Rh: -Pd: Ag: Cd: In: Sn: -Sb: Te: I: Xe: Cs: -Ba: La: Ce: Pr: Nd: -Pm: Sm: Eu: Gd: Tb: -Dy: Ho: Er: Tm: Yb: -Lu: Hf: Ta: W: Re: -Os: Ir: Pt: Au: Hg: -Tl: Pb: Bi: Po: At: -Rn: Fr: Ra: Ac: Th: -Pa: U: Np: Pu: Am: -Cm: Bk: Cf:tb(c=5,s=:) +.. table_from_list:: + :columns: 20 + + * H + * He + * Li + * Be + * B + * C + * N + * O + * F + * Ne + * Na + * Mg + * Al + * Si + * P + * S + * Cl + * Ar + * K + * Ca + * Sc + * Ti + * V + * Cr + * Mn + * Fe + * Co + * Ni + * Cu + * Zn + * Ga + * Ge + * As + * Se + * Br + * Kr + * Rb + * Sr + * Y + * Zr + * Nb + * Mo + * Tc + * Ru + * Rh + * Pd + * Ag + * Cd + * In + * Sn + * Sb + * Te + * I + * Xe + * Cs + * Ba + * La + * Ce + * Pr + * Nd + * Pm + * Sm + * Eu + * Gd + * Tb + * Dy + * Ho + * Er + * Tm + * Yb + * Lu + * Hf + * Ta + * W + * Re + * Os + * Ir + * Pt + * Au + * Hg + * Tl + * Pb + * Bi + * Po + * At + * Rn + * Fr + * Ra + * Ac + * Th + * Pa + * U + * Np + * Pu + * Am + * Cm + * Bk + * Cf If the *echo* keyword is specified, compute saed will provide extra reporting information to the screen. diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index be3deaf36a..6da3ab45ea 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -82,8 +82,10 @@ onto the 3-sphere, the surface of the unit ball in a four-dimensional space. The radial distance *r* within *R\_ii'* is mapped on to a third polar angle *theta0* defined by, -.. image:: Eqs/compute_sna_atom1.jpg - :align: center +.. math:: + + \theta_0 = {\tt rfac0} \frac{r-r_{min0}}{R_{ii'}-r_{min0}} \pi + In this way, all possible neighbor positions are mapped on to a subset of the 3-sphere. Points south of the latitude *theta0max=rfac0\*Pi* @@ -101,8 +103,10 @@ radial distance. Expanding this density function as a generalized Fourier series in the basis functions, we can write each Fourier coefficient as -.. image:: Eqs/compute_sna_atom2.jpg - :align: center +.. math:: + + u^j_{m,m'} = U^j_{m,m'}(0,0,0) + \sum_{r_{ii'} < R_{ii'}}{f_c(r_{ii'}) w_{i'} U^j_{m,m'}(\theta_0,\theta,\phi)} + The *w\_i'* neighbor weights are dimensionless numbers that are chosen to distinguish atoms of different types, while the central atom is @@ -110,8 +114,11 @@ arbitrarily assigned a unit weight. The function *fc(r)* ensures that the contribution of each neighbor atom goes smoothly to zero at *R\_ii'*: -.. image:: Eqs/compute_sna_atom4.jpg - :align: center +.. math:: + + f_c(r) = & \frac{1}{2}(\cos(\pi \frac{r-r_{min0}}{R_{ii'}-r_{min0}}) + 1), r \leq R_{ii'} \\ + = & 0, r > R_{ii'} + The expansion coefficients *u\^j\_m,m'* are complex-valued and they are not directly useful as descriptors, because they are not invariant @@ -119,8 +126,15 @@ under rotation of the polar coordinate frame. However, the following scalar triple products of expansion coefficients can be shown to be real-valued and invariant under rotation :ref:`(Bartok) `. -.. image:: Eqs/compute_sna_atom3.jpg - :align: center +.. math:: + + B_{j_1,j_2,j} = + \sum_{m_1,m'_1=-j_1}^{j_1}\sum_{m_2,m'_2=-j_2}^{j_2}\sum_{m,m'=-j}^{j} (u^j_{m,m'})^* + H {\scriptscriptstyle \begin{array}{l} {j} {m} {m'} \\ + {j_1} {m_1} {m'_1} \\ + {j_2} {m_2} {m'_2} \end{array}} + u^{j_1}_{m_1,m'_1} u^{j_2}_{m_2,m'_2} + The constants *H\^jmm'\_j1m1m1'\_j2m2m2'* are coupling coefficients, analogous to Clebsch-Gordan coefficients for rotations on the @@ -138,8 +152,10 @@ atom. Compute *snad/atom* calculates the derivative of the bispectrum components summed separately for each atom type: -.. image:: Eqs/compute_sna_atom5.jpg - :align: center +.. math:: + + -\sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j} }}{\partial {\bf r}_i} + The sum is over all atoms *i'* of atom type *I*\ . For each atom *i*\ , this compute evaluates the above expression for each direction, each @@ -149,8 +165,10 @@ for a detailed explanation. Compute *snav/atom* calculates the virial contribution due to the derivatives: -.. image:: Eqs/compute_sna_atom6.jpg - :align: center +.. math:: + + -{\bf r}_i \otimes \sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j}}}{\partial {\bf r}_i} + Again, the sum is over all atoms *i'* of atom type *I*\ . For each atom *i*\ , this compute evaluates the above expression for each of the six @@ -233,7 +251,7 @@ ordered in which they are listed. file. The rerun script can use a :doc:`special_bonds ` command that includes all pairs in the neighbor list. -;line +---------- **Output info:** diff --git a/doc/src/compute_xrd.rst b/doc/src/compute_xrd.rst index b7ed547572..d95fad79e4 100644 --- a/doc/src/compute_xrd.rst +++ b/doc/src/compute_xrd.rst @@ -57,21 +57,16 @@ of wavelength lambda. The x-ray diffraction intensity, I, at each reciprocal lattice point, k, is computed from the structure factor, F, using the equations: -.. image:: Eqs/compute_xrd1.jpg - :align: center - -.. image:: Eqs/compute_xrd2.jpg - :align: center - -.. image:: Eqs/compute_xrd3.jpg - :align: center +.. math:: -.. image:: Eqs/compute_xrd4.jpg - :align: center + I = & Lp(\theta)\frac{F^{*}F}{N} \\ + F(\mathbf{k}) = & \sum_{j=1}^{N}f_j(\theta)exp(2\pi i \mathbf{k}\cdot \mathbf{r}_j) \\ + Lp(\theta) = & \frac{1+cos^{2}(2\theta)}{cos(\theta)sin^{2}(\theta)} \\ + \frac{sin(\theta)}{\lambda} = & \frac{\left | \mathbf{k} \right |}{2} -Here, K is the location of the reciprocal lattice node, rj is the -position of each atom, fj are atomic scattering factors, LP is the -Lorentz-polarization factor, and theta is the scattering angle of +Here, K is the location of the reciprocal lattice node, :math:`r_j` is the +position of each atom, :math:`f_j` are atomic scattering factors, *Lp* is the +Lorentz-polarization factor, and :math:`\theta` is the scattering angle of diffraction. The Lorentz-polarization factor can be turned off using the optional *LP* keyword. @@ -114,8 +109,10 @@ for each atom type (type1 type2 ... typeN) and angle of diffraction. The analytic approximation is computed using the formula :ref:`(Colliex) `: -.. image:: Eqs/compute_xrd5.jpg - :align: center +.. math:: + + f_j\left ( \frac{sin(\theta)}{\lambda} \right )=\sum_{i}^{4} + a_i exp\left ( -b_i \frac{sin^{2}(\theta)}{\lambda^{2}} \right )+c Coefficients parameterized by :ref:`(Peng) ` are assigned for each atom type designating the chemical symbol and charge of each atom diff --git a/doc/src/fix_ave_correlate_long.rst b/doc/src/fix_ave_correlate_long.rst index 6c9d7c076b..dd84daaa75 100644 --- a/doc/src/fix_ave_correlate_long.rst +++ b/doc/src/fix_ave_correlate_long.rst @@ -70,11 +70,12 @@ Examples Description """"""""""" -This fix is similar in spirit and syntax to the :doc:`fix ave/correlate `. However, this fix allows the -efficient calculation of time correlation functions on the fly over -extremely long time windows without too much CPU overhead, using a -multiple-tau method :ref:`(Ramirez) ` that decreases the resolution -of the stored correlation function with time. +This fix is similar in spirit and syntax to the :doc:`fix ave/correlate `. +However, this fix allows the efficient calculation of time correlation +functions on-the-fly over extremely long time windows with little +additional CPU overhead, using a multiple-tau method +:ref:`(Ramirez) ` that decreases the resolution of the stored +correlation function with time. It is not a full drop-in replacement. The group specified with this command is ignored. However, note that specified values may represent calculations performed by computes and @@ -115,11 +116,13 @@ For the meaning of the additional optional keywords, see the :doc:`fix ave/corre **Restart, fix\_modify, output, run start/stop, minimize info:** -Since this fix in intended for the calculation of time correlation -functions over very long MD simulations, the information about this -fix is written automatically to binary restart files, so that the time -correlation calculation can continue in subsequent simulations. None -of the fix\_modify options are relevant to this fix. +Contrary to doc:`fix ave/correlate `_ this fix +does **not** provide access to its internal data to various output +options. Since this fix in intended for the calculation of time +correlation functions over very long MD simulations, the information +about this fix is written automatically to binary restart files, so +that the time correlation calculation can continue in subsequent +simulations. None of the fix\_modify options are relevant to this fix. No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization. diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index ec431168b8..14d04009e7 100644 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -374,8 +374,10 @@ reacting molecules. The constraint of type 'arrhenius' imposes an additional reaction probability according to the temperature-dependent Arrhenius equation: -.. image:: Eqs/fix_bond_react.jpg - :align: center +.. math:: + + k = AT^{n}e^{\frac{-E_{a}}{k_{B}T}} + The Arrhenius constraint has the following syntax: @@ -385,8 +387,8 @@ The Arrhenius constraint has the following syntax: arrhenius *A* *n* *E_a* *seed* where 'arrhenius' is the required keyword, *A* is the pre-exponential -factor, *n* is the exponent of the temperature dependence, *E\_a* is -the activation energy (:doc:`units ` of energy), and *seed* is a +factor, *n* is the exponent of the temperature dependence, :math:`E_a` +is the activation energy (:doc:`units ` of energy), and *seed* is a random number seed. The temperature is defined as the instantaneous temperature averaged over all atoms in the reaction site, and is calculated in the same manner as for example diff --git a/doc/src/fix_box_relax.rst b/doc/src/fix_box_relax.rst index d915d1a2a0..0c4cad7ad0 100644 --- a/doc/src/fix_box_relax.rst +++ b/doc/src/fix_box_relax.rst @@ -228,23 +228,28 @@ With this fix, the potential energy used by the minimizer is augmented by an additional energy provided by the fix. The overall objective function then is: -.. image:: Eqs/fix_box_relax1.jpg - :align: center +.. math:: -where *U* is the system potential energy, *P*\ \_t is the desired -hydrostatic pressure, *V* and *V*\ \_0 are the system and reference -volumes, respectively. *E*\ \_\ *strain* is the strain energy expression + E = U + P_t \left(V-V_0 \right) + E_{strain} + + +where *U* is the system potential energy, :math:`P_t` is the desired +hydrostatic pressure, :math:`V` and :math:`V_0` are the system and reference +volumes, respectively. :math:`E_{strain}` is the strain energy expression proposed by Parrinello and Rahman :ref:`(Parrinello1981) `. Taking derivatives of *E* w.r.t. the box dimensions, and setting these to zero, we find that at the minimum of the objective function, the global system stress tensor **P** will satisfy the relation: -.. image:: Eqs/fix_box_relax2.jpg - :align: center +.. math:: + + \mathbf P = P_t \mathbf I + {\mathbf S_t} \left( \mathbf h_0^{-1} \right)^t \mathbf h_{0d} + -where **I** is the identity matrix, **h**\ \_0 is the box dimension tensor of -the reference cell, and **h**\ \_0\ *d* is the diagonal part of -**h**\ \_0. **S**\ \_\ *t* is a symmetric stress tensor that is chosen by LAMMPS +where **I** is the identity matrix, :math:`\mathbf{h_0}` is the box +dimension tensor of the reference cell, and ::math:`\mathbf{h_{0d}}` +is the diagonal part of :math:`\mathbf{h_0}`. :math:`\mathbf{S_t}` +is a symmetric stress tensor that is chosen by LAMMPS so that the upper-triangular components of **P** equal the stress tensor specified by the user. diff --git a/doc/src/fix_controller.rst b/doc/src/fix_controller.rst index 7561df6856..839c01ef5f 100644 --- a/doc/src/fix_controller.rst +++ b/doc/src/fix_controller.rst @@ -97,43 +97,49 @@ The PID controller is invoked once each *Nevery* timesteps. The PID controller is implemented as a discretized version of the following dynamic equation: -.. image:: Eqs/fix_controller1.jpg - :align: center +.. math:: + \frac{dc}{dt} = \hat{E} -\alpha (K_p e + K_i \int_0^t e \, dt + K_d \frac{de}{dt} ) + where *c* is the continuous time analog of the control variable, *e* =\ *pvar*\ -\ *setpoint* is the error in the process variable, and -*alpha*\ , *Kp*\ , *Ki*\ , and *Kd* are constants set by the corresponding +:math:`\alpha`, :math:`K_p`, :math:`K_i` , and :math:`K_d` are constants +set by the corresponding keywords described above. The discretized version of this equation is: -.. image:: Eqs/fix_controller2.jpg - :align: center +.. math:: -where *tau* = *Nevery* \* *timestep* is the time interval between updates, + c_n = \hat{E} c_{n-1} -\alpha \left( K_p \tau e_n + K_i \tau^2 \sum_{i=1}^n e_i + K_d (e_n - e_{n-1}) \right) + + +where :math:`\tau = \mathtt{Nevery} \cdot \mathtt{timestep}` is the time +interval between updates, and the subscripted variables indicate the values of *c* and *e* at successive updates. From the first equation, it is clear that if the three gain values -*Kp*\ , *Ki*\ , *Kd* are dimensionless constants, then *alpha* must have +:math:`K_p`, :math:`K_i`, :math:`K_d` are dimensionless constants, +then :math:`\alpha` must have units of [unit *cvar*\ ]/[unit *pvar*\ ]/[unit time] e.g. [ eV/K/ps ]. The advantage of this unit scheme is that the value of the constants should be invariant under a change of either the MD timestep size or the value of *Nevery*\ . Similarly, if the LAMMPS :doc:`unit style ` is changed, it should only be necessary to change -the value of *alpha* to reflect this, while leaving *Kp*\ , *Ki*\ , and -*Kd* unaltered. +the value of :math:`\alpha` to reflect this, while leaving :math:`K_p`, +:math:`K_i`, and :math:`K_d` unaltered. When choosing the values of the four constants, it is best to first -pick a value and sign for *alpha* that is consistent with the -magnitudes and signs of *pvar* and *cvar*\ . The magnitude of *Kp* -should then be tested over a large positive range keeping *Ki* = *Kd* =0. -A good value for *Kp* will produce a fast response in *pvar*\ , without -overshooting the *setpoint*\ . For many applications, proportional -feedback is sufficient, and so *Ki* = *Kd* =0 can be used. In cases where -there is a substantial lag time in the response of *pvar* to a change -in *cvar*\ , this can be counteracted by increasing *Kd*\ . In situations +pick a value and sign for :math:`\alpha` that is consistent with the +magnitudes and signs of *pvar* and *cvar*\ . The magnitude of :math:`K_p` +should then be tested over a large positive range keeping :math:`K_i = K_d =0`. +A good value for :math:`K_p` will produce a fast response in *pvar*\ , +without overshooting the *setpoint*\ . For many applications, proportional +feedback is sufficient, and so :math:`K_i` = K_d =0` can be used. In cases +where there is a substantial lag time in the response of *pvar* to a change +in *cvar*\ , this can be counteracted by increasing :math:`K_d`. In situations where *pvar* plateaus without reaching *setpoint*\ , this can be -counteracted by increasing *Ki*\ . In the language of Charles Dickens, -*Kp* represents the error of the present, *Ki* the error of the past, -and *Kd* the error yet to come. +counteracted by increasing :math:`K_i`. In the language of Charles Dickens, +:math:`K_p` represents the error of the present, :math:`K_i` the error of +the past, and :math:`K_d` the error yet to come. Because this fix updates *cvar*\ , but does not initialize its value, the initial value is that assigned by the user in the input script via @@ -141,7 +147,7 @@ the :doc:`internal-style variable ` command. This value is used (by the other LAMMPS command that used the variable) until this fix performs its first update of *cvar* after *Nevery* timesteps. On the first update, the value of the derivative term is set to zero, -because the value of *e\_n-1* is not yet defined. +because the value of :math:`e_n-1` is not yet defined. ---------- diff --git a/doc/src/fix_ehex.rst b/doc/src/fix_ehex.rst index 34445fd284..9cc02261c7 100644 --- a/doc/src/fix_ehex.rst +++ b/doc/src/fix_ehex.rst @@ -78,13 +78,20 @@ additional thermostatting force to the equations of motion, such that the time evolution of coordinates and momenta of particle :math:`i` becomes :ref:`(Wirnsberger) ` -.. image:: Eqs/fix_ehex_eom.jpg - :align: center +.. math:: + + \dot{\mathbf r}_i &= \mathbf v_i, \\ + \dot{\mathbf v}_i &= \frac{\mathbf f_i}{m_i} + \frac{\mathbf g_i}{m_i}. The thermostatting force is given by -.. image:: Eqs/fix_ehex_f.jpg - :align: center +.. math:: + + \mathbf g_i = \begin{cases} + \frac{m_i}{2} \frac{ F_{\Gamma_{k(\mathbf r_i)}}}{ K_{\Gamma_{k(\mathbf r_i)}}} + \left(\mathbf v_i - \mathbf v_{\Gamma_{k(\mathbf r_i)}} \right) & \mbox{$k(\mathbf r_i)> 0$ (inside a reservoir),} \\ + 0 & \mbox{otherwise, } + \end{cases} where :math:`m_i` is the mass and :math:`k(\mathbf r_i)` maps the particle position to the respective reservoir. The quantity diff --git a/doc/src/fix_eos_cv.rst b/doc/src/fix_eos_cv.rst index b871429ffa..da1459970f 100644 --- a/doc/src/fix_eos_cv.rst +++ b/doc/src/fix_eos_cv.rst @@ -27,17 +27,19 @@ Description """"""""""" Fix *eos/cv* applies a mesoparticle equation of state to relate the -particle internal energy (u\_i) to the particle internal temperature -(dpdTheta\_i). The *eos/cv* mesoparticle equation of state requires +particle internal energy (:math:`u_i`) to the particle internal temperature +(:math:`\theta_i`). The *eos/cv* mesoparticle equation of state requires the constant-volume heat capacity, and is defined as follows: -.. image:: Eqs/fix_eos-cv.jpg - :align: center +.. math:: -where Cv is the constant-volume heat capacity, u\_cond is the internal -conductive energy, and u\_mech is the internal mechanical energy. Note -that alternative definitions of the mesoparticle equation of state are -possible. + u_{i} = u^{mech}_{i} + u^{cond}_{i} = C_{V} \theta_{i} + + +where :math:`C_V` is the constant-volume heat capacity, :math:`u^{cond}` +is the internal conductive energy, and :math:`u^{mech}` is the internal +mechanical energy. Note that alternative definitions of the mesoparticle +equation of state are possible. ---------- diff --git a/doc/src/fix_eos_table_rx.rst b/doc/src/fix_eos_table_rx.rst index a41ac404b7..681b656b53 100644 --- a/doc/src/fix_eos_table_rx.rst +++ b/doc/src/fix_eos_table_rx.rst @@ -40,30 +40,34 @@ Description Fix *eos/table/rx* applies a tabulated mesoparticle equation of state to relate the concentration-dependent particle internal -energy (u\_i) to the particle internal temperature (dpdTheta\_i). +energy (:math:`u_i`) to the particle internal temperature (:math:`\theta_i`). -The concentration-dependent particle internal energy (u\_i) is +The concentration-dependent particle internal energy (:math:`u_i`) is computed according to the following relation: -.. image:: Eqs/fix_eos_table_rx.jpg - :align: center +.. math:: -where *m* is the number of species, *c\_i,j* is the concentration of -species *j* in particle *i*\ , *u\_j* is the internal energy of species j, -*DeltaH\_f,j* is the heat of formation of species *j*\ , N is the number of -molecules represented by the coarse-grained particle, kb is the -Boltzmann constant, and T is the temperature of the system. Additionally, -it is possible to modify the concentration-dependent particle internal + U_{i} = \displaystyle\sum_{j=1}^{m} c_{i,j}(u_{j} + \Delta H_{f,j}) + \frac{3k_{b}T}{2} + Nk_{b}T \\ + + +where *m* is the number of species, :math:`c_{i,j}` is the +concentration of species *j* in particle *i*\ , :math:`u_j` is the +internal energy of species j, :math:`\Delta H_{f,j} is the heat of +formation of species *j*\ , N is the number of molecules represented +by the coarse-grained particle, :math:`k_b` is the Boltzmann constant, +and *T* is the temperature of the system. Additionally, it is +possible to modify the concentration-dependent particle internal energy relation by adding an energy correction, temperature-dependent -correction, and/or a molecule-dependent correction. An energy correction can -be specified as a constant (in energy units). A temperature correction can be -specified by multiplying a temperature correction coefficient by the -internal temperature. A molecular correction can be specified by -by multiplying a molecule correction coefficient by the average number of -product gas particles in the coarse-grain particle. +correction, and/or a molecule-dependent correction. An energy +correction can be specified as a constant (in energy units). A +temperature correction can be specified by multiplying a temperature +correction coefficient by the internal temperature. A molecular +correction can be specified by by multiplying a molecule correction +coefficient by the average number of product gas particles in the +coarse-grain particle. Fix *eos/table/rx* creates interpolation tables of length *N* from *m* -internal energy values of each species *u\_j* listed in a file as a +internal energy values of each species :math:`u_j` listed in a file as a function of internal temperature. During a simulation, these tables are used to interpolate internal energy or temperature values as needed. The interpolation is done with the *linear* style. For the *linear* style, @@ -72,20 +76,21 @@ which an internal energy is computed by linear interpolation. A secant solver is used to determine the internal temperature from the internal energy. The first filename specifies a file containing tabulated internal -temperature and *m* internal energy values for each species *u\_j*. +temperature and *m* internal energy values for each species :math:`u_j`. The keyword specifies a section of the file. The format of this file is described below. The second filename specifies a file containing heat of formation -*DeltaH\_f,j* for each species. +:math:`\Delta H_{f,j}` for each species. In cases where the coarse-grain particle represents a single molecular -species (i.e., no reactions occur and fix *rx* is not present in the input file), -fix *eos/table/rx* can be applied in a similar manner to fix *eos/table* -within a non-reactive DPD simulation. In this case, the heat of formation -filename is replaced with the heat of formation value for the single species. -Additionally, the energy correction and temperature correction coefficients may -also be specified as fix arguments. +species (i.e., no reactions occur and fix *rx* is not present in the +input file), fix *eos/table/rx* can be applied in a similar manner to +fix *eos/table* within a non-reactive DPD simulation. In this case, +the heat of formation filename is replaced with the heat of formation +value for the single species. Additionally, the energy correction and +temperature correction coefficients may also be specified as fix +arguments. ---------- diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst index a0717dd6ae..dd06d074a4 100644 --- a/doc/src/fix_gcmc.rst +++ b/doc/src/fix_gcmc.rst @@ -248,8 +248,10 @@ two groups: the default group "all" and the fix group The chemical potential is a user-specified input parameter defined as: -.. image:: Eqs/fix_gcmc1.jpg - :align: center +.. math:: + + \mu = \mu^{id} + \mu^{ex} + The second term mu\_ex is the excess chemical potential due to energetic interactions and is formally zero for the fictitious gas @@ -260,31 +262,35 @@ quite different. The first term mu\_id is the ideal gas contribution to the chemical potential. mu\_id can be related to the density or pressure of the fictitious gas reservoir by: -.. image:: Eqs/fix_gcmc2.jpg - :align: center +.. math:: + + \mu^{id} = & k T \ln{\rho \Lambda^3} \\ + = & k T \ln{\frac{\phi P \Lambda^3}{k T}} + + +where *k* is Boltzman's constant, *T* is the user-specified +temperature, :math:`\rho` is the number density, *P* is the pressure, +and :math:`\phi` is the fugacity coefficient. The constant +:math:`\Lambda` is required for dimensional consistency. For all unit +styles except *lj* it is defined as the thermal de Broglie wavelength + +.. math:: -where k is Boltzman's constant, -T is the user-specified temperature, rho is the number density, -P is the pressure, and phi is the fugacity coefficient. -The constant Lambda is required for dimensional consistency. -For all unit styles except *lj* it is defined as the thermal -de Broglie wavelength + \Lambda = \sqrt{ \frac{h^2}{2 \pi m k T}} -.. image:: Eqs/fix_gcmc3.jpg - :align: center -where h is Planck's constant, and m is the mass of the exchanged atom -or molecule. For unit style *lj*\ , Lambda is simply set to the -unity. Note that prior to March 2017, lambda for unit style *lj* was -calculated using the above formula with h set to the rather specific +where *h* is Planck's constant, and *m* is the mass of the exchanged atom +or molecule. For unit style *lj*\ , :math:`\Lambda` is simply set to +unity. Note that prior to March 2017, :math:`\Lambda` for unit style *lj* +was calculated using the above formula with *h* set to the rather specific value of 0.18292026. Chemical potential under the old definition can be converted to an equivalent value under the new definition by -subtracting 3kTln(Lambda\_old). +subtracting :math:`3 k T \ln(\Lambda_{old})`. As an alternative to specifying mu directly, the ideal gas reservoir -can be defined by its pressure P using the *pressure* keyword, in +can be defined by its pressure *P* using the *pressure* keyword, in which case the user-specified chemical potential is ignored. The user -may also specify the fugacity coefficient phi using the +may also specify the fugacity coefficient :math:`\phi` using the *fugacity\_coeff* keyword, which defaults to unity. The *full\_energy* option means that the fix calculates the total @@ -322,7 +328,7 @@ this will ensure roughly the same behavior whether or not the *full\_energy* option is used. Inserted atoms and molecules are assigned random velocities based on -the specified temperature T. Because the relative velocity of all +the specified temperature *T*. Because the relative velocity of all atoms in the molecule is zero, this may result in inserted molecules that are systematically too cold. In addition, the intramolecular potential energy of the inserted molecule may cause the kinetic energy diff --git a/doc/src/fix_gld.rst b/doc/src/fix_gld.rst index fdc1bd3c6a..8dc2b9dd98 100644 --- a/doc/src/fix_gld.rst +++ b/doc/src/fix_gld.rst @@ -62,8 +62,12 @@ to be a Prony series. With this fix active, the force on the *j*\ th atom is given as -.. image:: Eqs/fix_gld1.jpg - :align: center +.. math:: + + {\bf F}_{j}(t) = & {\bf F}^C_j(t)-\int \limits_{0}^{t} \Gamma_j(t-s) {\bf v}_j(s)~\text{d}s + {\bf F}^R_j(t) \\ + \Gamma_j(t-s) = & \sum \limits_{k=1}^{N_k} \frac{c_k}{\tau_k} e^{-(t-s)/\tau_k} \\ + \langle{\bf F}^R_j(t),{\bf F}^R_j(s)\rangle = & \text{k$_\text{B}$T} ~\Gamma_j(t-s) + Here, the first term is representative of all conservative (pairwise, bonded, etc) forces external to this fix, the second is the temporally @@ -72,7 +76,7 @@ the colored Gaussian random force. The Prony series form of the memory kernel is chosen to enable an extended variable formalism, with a number of exemplary mathematical -features discussed in :ref:`(Baczewski) `. In particular, 3N\_k +features discussed in :ref:`(Baczewski) `. In particular, :math:`3N_k` extended variables are added to each atom, which effect the action of the memory kernel without having to explicitly evaluate the integral over time in the second term of the force. This also has the benefit diff --git a/doc/src/fix_grem.rst b/doc/src/fix_grem.rst index 4c2054e0c0..53b815ec36 100644 --- a/doc/src/fix_grem.rst +++ b/doc/src/fix_grem.rst @@ -38,17 +38,19 @@ which uses non-Boltzmann ensembles to sample over first order phase transitions. The is done by defining replicas with an enthalpy dependent effective temperature -.. image:: Eqs/fix_grem.jpg - :align: center +.. math:: -with *eta* negative and steep enough to only intersect the + T_{eff} = \lambda + \eta (H - H_0) + + +with :math:`\eta` negative and steep enough to only intersect the characteristic microcanonical temperature (Ts) of the system once, -ensuring a unimodal enthalpy distribution in that replica. *Lambda* is -the intercept and effects the generalized ensemble similar to how -temperature effects a Boltzmann ensemble. *H0* is a reference -enthalpy, and is typically set as the lowest desired sampled enthalpy. -Further explanation can be found in our recent papers -:ref:`(Malolepsza) `. +ensuring a unimodal enthalpy distribution in that replica. +:math:`\lambda` is the intercept and effects the generalized ensemble +similar to how temperature effects a Boltzmann ensemble. :math:`H_0` +is a reference enthalpy, and is typically set as the lowest desired +sampled enthalpy. Further explanation can be found in our recent +papers :ref:`(Malolepsza) `. This fix requires a Nose-Hoover thermostat fix reference passed to the grem as *thermostat-ID*\ . Two distinct temperatures exist in this @@ -59,13 +61,13 @@ algorithms can be used. The fix enforces a generalized ensemble in a single replica only. Typically, this ideology is combined with replica exchange with -replicas differing by *lambda* only for simplicity, but this is not +replicas differing by :math:`\lambda` only for simplicity, but this is not required. A multi-replica simulation can be run within the LAMMPS environment using the :doc:`temper/grem ` command. This utilizes LAMMPS partition mode and requires the number of available processors be on the order of the number of desired replicas. A 100-replica simulation would require at least 100 processors (1 per -world at minimum). If a many replicas are needed on a small number of +world at minimum). If many replicas are needed on a small number of processors, multi-replica runs can be run outside of LAMMPS. An example of this can be found in examples/USER/misc/grem and has no limit on the number of replicas per processor. However, this is very @@ -74,13 +76,13 @@ inefficient and error prone and should be avoided if possible. In general, defining the generalized ensembles is unique for every system. When starting a many-replica simulation without any knowledge of the underlying microcanonical temperature, there are several tricks -we have utilized to optimize the process. Choosing a less-steep *eta* -yields broader distributions, requiring fewer replicas to map the -microcanonical temperature. While this likely struggles from the same -sampling problems gREM was built to avoid, it provides quick insight -to Ts. Initially using an evenly-spaced *lambda* distribution -identifies regions where small changes in enthalpy lead to large -temperature changes. Replicas are easily added where needed. +we have utilized to optimize the process. Choosing a less-steep +:math:`\eta` yields broader distributions, requiring fewer replicas to +map the microcanonical temperature. While this likely struggles from +the same sampling problems gREM was built to avoid, it provides quick +insight to Ts. Initially using an evenly-spaced :math:`\lambda` +distribution identifies regions where small changes in enthalpy lead +to large temperature changes. Replicas are easily added where needed. ---------- diff --git a/doc/src/fix_hyper_global.rst b/doc/src/fix_hyper_global.rst index 809bd37981..2d0cda5970 100644 --- a/doc/src/fix_hyper_global.rst +++ b/doc/src/fix_hyper_global.rst @@ -58,65 +58,67 @@ Fichthorn as described in :ref:`(Miron) `. In LAMMPS we use a simplified version of bond-boost GHD where a single bond in the system is biased at any one timestep. -Bonds are defined between each pair of I,J atoms whose R0ij distance -is less than *cutbond*\ , when the system is in a quenched state +Bonds are defined between each pair of atoms *ij*\ , whose :math:`R^0_{ij}` +distance is less than *cutbond*\ , when the system is in a quenched state (minimum) energy. Note that these are not "bonds" in a covalent sense. A bond is simply any pair of atoms that meet the distance criterion. *Cutbond* is an argument to this fix; it is discussed -below. A bond is only formed if one or both of the I.J atoms are in +below. A bond is only formed if one or both of the *ij* atoms are in the specified group. -The current strain of bond IJ (when running dynamics) is defined as +The current strain of bond *ij* (when running dynamics) is defined as -.. parsed-literal:: +.. math:: - Eij = (Rij - R0ij) / R0ij + E_{ij} = \frac{R_{ij} - R^0_{ij}}{R^0_{ij}} -where Rij is the current distance between atoms I,J, and R0ij is the -equilibrium distance in the quenched state. +where :math:`R_{ij}` is the current distance between atoms *i* and *j*\ , +and :math:`R^0_{ij}` is the equilibrium distance in the quenched state. -The bias energy Vij of any bond IJ is defined as +The bias energy :math:`V_{ij}` of any bond between atoms *i* and *j* +is defined as -.. parsed-literal:: +.. math:: - Vij = Vmax \* (1 - (Eij/q)\^2) for abs(Eij) < qfactor - = 0 otherwise + V_{ij} = V^{max} \cdot \left( 1 - \left(\frac{E_{ij}}{q}\right)^2 \right) \textrm{ for } \left|E_{ij}\right| < qfactor \textrm{ or } 0 \textrm{ otherwise} -where the prefactor *Vmax* and the cutoff *qfactor* are arguments to +where the prefactor :math:`V^{max}` and the cutoff *qfactor* are arguments to this fix; they are discussed below. This functional form is an -inverse parabola centered at 0.0 with height Vmax and which goes to -0.0 at +/- qfactor. +inverse parabola centered at 0.0 with height :math:`V^{max}` and +which goes to 0.0 at +/- qfactor. -Let Emax = the maximum of abs(Eij) for all IJ bonds in the system on a -given timestep. On that step, Vij is added as a bias potential to -only the single bond with strain Emax, call it Vij(max). Note that -Vij(max) will be 0.0 if Emax >= qfactor on that timestep. Also note -that Vij(max) is added to the normal interatomic potential that is -computed between all atoms in the system at every step. +Let :math:`E^{max}` be the maximum of :math:`\left| E_{ij} \right|` +for all *ij* bonds in the system on a +given timestep. On that step, :math:`V_{ij}` is added as a bias potential +to only the single bond with strain :math:`E^{max}`, call it +:math:`V^{max}_{ij}`. Note that :math:`V^{max}_{ij}` will be 0.0 +if :math:`E^{max} >= \textrm{qfactor}` on that timestep. Also note +that :math:`V^{max}_{ij}` is added to the normal interatomic potential +that is computed between all atoms in the system at every step. -The derivative of Vij(max) with respect to the position of each atom -in the Emax bond gives a bias force Fij(max) acting on the bond as +The derivative of :math:`V^{max}_{ij}` with respect to the position of +each atom in the :math:`E^{max}` bond gives a bias force +:math:`F^{max}_{ij}` acting on the bond as -.. parsed-literal:: +.. math:: - Fij(max) = - dVij(max)/dEij = 2 Vmax Eij / qfactor\^2 for abs(Eij) < qfactor - = 0 otherwise + F^{max}_{ij} = - \frac{dV^{max}_{ij}}{dE_{ij}} = \frac{2 V^{max} E-{ij}}{\textrm{qfactor}^2} \textrm{ for } \left|E_{ij}\right| < \textrm{qfactor} \textrm{ or } 0 \textrm{ otherwise} which can be decomposed into an equal and opposite force acting on -only the two I,J atoms in the Emax bond. +only the two *ij* atoms in the :math:`E^{max}` bond. The time boost factor for the system is given each timestep I by -.. parsed-literal:: +.. math:: - Bi = exp(beta \* Vij(max)) + B_i = e^{\beta V^{max}_{ij}} -where beta = 1/kTequil, and *Tequil* is the temperature of the system -and an argument to this fix. Note that Bi >= 1 at every step. +where :math:`\beta = \frac{1}{kT_{equil}}`, and :math:`T_{equil}` is the temperature of the system +and an argument to this fix. Note that :math:`B_i >= 1` at every step. .. note:: @@ -125,21 +127,21 @@ and an argument to this fix. Note that Bi >= 1 at every step. constant-temperature (NVT) dynamics. LAMMPS does not check that this is done. -The elapsed time t\_hyper for a GHD simulation running for *N* +The elapsed time :math:`t_{hyper}` for a GHD simulation running for *N* timesteps is simply -.. parsed-literal:: +.. math:: - t_hyper = Sum (i = 1 to N) Bi \* dt + t_{hyper} = \sum_{i=1,N} B-i \cdot dt -where dt is the timestep size defined by the :doc:`timestep ` +where *dt* is the timestep size defined by the :doc:`timestep ` command. The effective time acceleration due to GHD is thus t\_hyper / N\*dt, where N\*dt is elapsed time for a normal MD run of N timesteps. Note that in GHD, the boost factor varies from timestep to timestep. -Likewise, which bond has Emax strain and thus which pair of atoms the -bias potential is added to, will also vary from timestep to timestep. +Likewise, which bond has :math:`E^{max}` strain and thus which pair of +atoms the bias potential is added to, will also vary from timestep to timestep. This is in contrast to local hyperdynamics (LHD) where the boost factor is an input parameter; see the :doc:`fix hyper/local ` doc page for details. @@ -150,9 +152,9 @@ factor is an input parameter; see the :doc:`fix hyper/local ` d Here is additional information on the input parameters for GHD. The *cutbond* argument is the cutoff distance for defining bonds -between pairs of nearby atoms. A pair of I,J atoms in their +between pairs of nearby atoms. A pair of *ij* atoms in their equilibrium, minimum-energy configuration, which are separated by a -distance Rij < *cutbond*\ , are flagged as a bonded pair. Setting +distance :math:`R_{ij} < cutbond`, are flagged as a bonded pair. Setting *cubond* to be ~25% larger than the nearest-neighbor distance in a crystalline lattice is a typical choice for solids, so that bonds exist only between nearest neighbor pairs. @@ -166,7 +168,7 @@ could still experience a non-zero bias force. If *qfactor* is set too large, then transitions from one energy basin to another are affected because the bias potential is non-zero at the transition state (e.g. saddle point). If *qfactor* is set too small -than little boost is achieved because the Eij strain of some bond in +than little boost is achieved because the :math:`E_{ij}` strain of some bond in the system will (nearly) always exceed *qfactor*\ . A value of 0.3 for *qfactor* is typically reasonable. @@ -220,7 +222,7 @@ scalar is the magnitude of the bias potential (energy units) applied on the current timestep. The vector stores the following quantities: * 1 = boost factor on this step (unitless) -* 2 = max strain Eij of any bond on this step (absolute value, unitless) +* 2 = max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless) * 3 = ID of first atom in the max-strain bond * 4 = ID of second atom in the max-strain bond * 5 = average # of bonds/atom on this step diff --git a/doc/src/fix_hyper_local.rst b/doc/src/fix_hyper_local.rst index 335cd10f69..d7d0f012b6 100644 --- a/doc/src/fix_hyper_local.rst +++ b/doc/src/fix_hyper_local.rst @@ -77,66 +77,66 @@ To understand this description, you should first read the description of the GHD algorithm on the :doc:`fix hyper/global ` doc page. This description of LHD builds on the GHD description. -The definition of bonds and Eij are the same for GHD and LHD. The -formulas for Vij(max) and Fij(max) are also the same except for a -pre-factor Cij, explained below. +The definition of bonds and :math:`E_{ij}` are the same for GHD and LHD. +The formulas for :math:`V^{max}_{ij}` and :math:`F^{max}_{ij}` are also +the same except for a pre-factor :math:`C_{ij}`, explained below. -The bias energy Vij applied to a bond IJ with maximum strain is +The bias energy :math:`V_{ij}` applied to a bond *ij* with maximum strain is -.. parsed-literal:: +.. math:: - Vij(max) = Cij \* Vmax \* (1 - (Eij/q)\^2) for abs(Eij) < qfactor - = 0 otherwise + V^{max}_{ij} = C_{ij} \cdot V^{max} \cdot \left(1 - \left(\frac{E_{ij}}{q}\right)^2\right) \textrm{ for } \left|E_{ij}\right| < qfactor \textrm{ or } 0 \textrm{ otherwise} -The derivative of Vij(max) with respect to the position of each atom -in the IJ bond gives a bias force Fij(max) acting on the bond as +The derivative of :math:`V^{max}_{ij}` with respect to the position of +each atom in the *ij* bond gives a bias force :math:`F^{max}_{ij}` acting +on the bond as -.. parsed-literal:: +.. math:: - Fij(max) = - dVij(max)/dEij = 2 Cij Vmax Eij / qfactor\^2 for abs(Eij) < qfactor - = 0 otherwise + F^{max}_{ij} = - \frac{dV^{max}_{ij}}{dE_{ij}} = 2 C_{ij} V^{max} \frac{E_{ij}}{qfactor^2} \textrm{ for } \left|E_{ij}\right| < qfactor \textrm{ or } 0 \textrm{ otherwise} which can be decomposed into an equal and opposite force acting on -only the two I,J atoms in the IJ bond. +only the two atoms *i* and *j* in the *ij* bond. The key difference is that in GHD a bias energy and force is added (on a particular timestep) to only one bond (pair of atoms) in the system, -which is the bond with maximum strain Emax. +which is the bond with maximum strain :math:`E^{max}`. In LHD, a bias energy and force can be added to multiple bonds -separated by the specified *Dcut* distance or more. A bond IJ is +separated by the specified *Dcut* distance or more. A bond *ij* is biased if it is the maximum strain bond within its local -"neighborhood", which is defined as the bond IJ plus any neighbor -bonds within a distance *Dcut* from IJ. The "distance" between bond -IJ and bond KL is the minimum distance between any of the IK, IL, JK, -JL pairs of atoms. +"neighborhood", which is defined as the bond *ij* plus any neighbor +bonds within a distance *Dcut* from *ij*. The "distance" between bond +*ij* and bond *kl* is the minimum distance between any of the *ik*, *il*, +*jk*, and *jl* pairs of atoms. For a large system, multiple bonds will typically meet this -requirement, and thus a bias potential Vij(max) will be applied to -many bonds on the same timestep. +requirement, and thus a bias potential :math:`V^{max}_{ij}` will be +applied to many bonds on the same timestep. -In LHD, all bonds store a Cij prefactor which appears in the Vij(max) -and Fij(max) equations above. Note that the Cij factor scales the -strength of the bias energy and forces whenever bond IJ is the maximum -strain bond in its neighborhood. +In LHD, all bonds store a :math:`C_{ij}` prefactor which appears in +the :math:`V^{max}_{ij}` and :math:`F^{max}_{ij}equations above. Note +that the :math:`C_{ij}` factor scales the strength of the bias energy +and forces whenever bond *ij* is the maximum strain bond in its neighborhood. -Cij is initialized to 1.0 when a bond between the I,J atoms is first -defined. The specified *Btarget* factor is then used to adjust the -Cij prefactors for each bond every timestep in the following manner. +:math:`C_{ij}` is initialized to 1.0 when a bond between the *ij* atoms +is first defined. The specified *Btarget* factor is then used to adjust the +:math:`C_{ij}` prefactors for each bond every timestep in the following manner. -An instantaneous boost factor Bij is computed each timestep +An instantaneous boost factor :math:`B_{ij}` is computed each timestep for each bond, as -.. parsed-literal:: +.. math:: - Bij = exp(beta \* Vkl(max)) + B_{ij} = e^{\beta V^{max}_{kl}} -where Vkl(max) is the bias energy of the maxstrain bond KL within bond -IJ's neighborhood, beta = 1/kTequil, and *Tequil* is the temperature -of the system and an argument to this fix. +where :math:`V^{max}_{kl}` is the bias energy of the maxstrain bond *kl* +within bond *ij*\ 's neighborhood, :math:`\beta = \frac{1}{kT_{equil}}`, +and :math:`T_{equil}` is the temperature of the system and an argument +to this fix. .. note:: @@ -146,28 +146,32 @@ of the system and an argument to this fix. running constant-temperature (NVT) dynamics. LAMMPS does not check that this is done. -Note that if IJ = KL, then bond IJ is a biased bond on that timestep, -otherwise it is not. But regardless, the boost factor Bij can be -thought of an estimate of time boost currently being applied within a -local region centered on bond IJ. For LHD, we want this to be the -specified *Btarget* value everywhere in the simulation domain. - -To accomplish this, if Bij < Btarget, the Cij prefactor for bond IJ is -incremented on the current timestep by an amount proportional to the -inverse of the specified *alpha* and the difference (Bij - Btarget). -Conversely if Bij > Btarget, Cij is decremented by the same amount. -This procedure is termed "boostostatting" in -:ref:`(Voter2013) `. It drives all of the individual Cij to -values such that when Vij\ *max* is applied as a bias to bond IJ, the -resulting boost factor Bij will be close to *Btarget* on average. +Note that if *ij*\ == *kl*\ , then bond *ij* is a biased bond on that +timestep, otherwise it is not. But regardless, the boost factor +:math:`B_{ij}` can be thought of an estimate of time boost currently +being applied within a local region centered on bond *ij*. For LHD, +we want this to be the specified *Btarget* value everywhere in the +simulation domain. + +To accomplish this, if :math:`B_{ij} < B_{target}`, the :math:`C_{ij}` +prefactor for bond *ij* is incremented on the current timestep by an +amount proportional to the inverse of the specified *alpha* and the +difference (:math:`B_{ij} - B_{target}`). +Conversely if :math:`B_{ij} > B_{target}`, :math:`C_{ij}` is decremented +by the same amount. +This procedure is termed "boostostatting" in :ref:`(Voter2013) `. +It drives all of the individual :math:`C_{ij}` to +values such that when :math:`V^{max}_{ij}` is applied as a bias to +bond *ij*, the resulting boost factor :math:`B_{ij}` will be close +to :math:`B_{target}` on average. Thus the LHD time acceleration factor for the overall system is effectively *Btarget*\ . -Note that in LHD, the boost factor *Btarget* is specified by the user. +Note that in LHD, the boost factor :math:`B_{target}` is specified by the user. This is in contrast to global hyperdynamics (GHD) where the boost -factor varies each timestep and is computed as a function of *Vmax*\ , -Emax, and *Tequil*\ ; see the :doc:`fix hyper/global ` -doc page for details. +factor varies each timestep and is computed as a function of :math:`V_{max}`, +:math:`E_{max}`, and :math:`T_{equil}`; see the +:doc:`fix hyper/global ` doc page for details. ---------- @@ -182,7 +186,7 @@ The *Dcut*\ , *alpha*\ , and *Btarget* parameters are unique to LHD. The *cutbond* argument is the cutoff distance for defining bonds between pairs of nearby atoms. A pair of I,J atoms in their equilibrium, minimum-energy configuration, which are separated by a -distance Rij < *cutbond*\ , are flagged as a bonded pair. Setting +distance :math:`R_{ij} < cutbond`, are flagged as a bonded pair. Setting *cubond* to be ~25% larger than the nearest-neighbor distance in a crystalline lattice is a typical choice for solids, so that bonds exist only between nearest neighbor pairs. @@ -190,37 +194,40 @@ exist only between nearest neighbor pairs. The *qfactor* argument is the limiting strain at which the bias potential goes to 0.0. It is dimensionless, so a value of 0.3 means a bond distance can be up to 30% larger or 30% smaller than the -equilibrium (quenched) R0ij distance and the two atoms in the bond +equilibrium (quenched) :math:`R^0_{ij}` distance and the two atoms in the bond could still experience a non-zero bias force. If *qfactor* is set too large, then transitions from one energy basin to another are affected because the bias potential is non-zero at the transition state (e.g. saddle point). If *qfactor* is set too small -than little boost can be achieved because the Eij strain of some bond in +than little boost can be achieved because the :math:`E_{ij}` strain of +some bond in the system will (nearly) always exceed *qfactor*\ . A value of 0.3 for *qfactor* is typically a reasonable value. The *Vmax* argument is a fixed prefactor on the bias potential. There -is a also a dynamic prefactor Cij, driven by the choice of *Btarget* -as discussed above. The product of these should be a value less than +is a also a dynamic prefactor :math:`C_{ij}`, driven by the choice of +*Btarget* as discussed above. The product of these should be a value less than the smallest barrier height for an event to occur. Otherwise the applied bias potential may be large enough (when added to the interatomic potential) to produce a local energy basin with a maxima in the center. This can produce artificial energy minima in the same -basin that trap an atom. Or if Cij\*\ *Vmax* is even larger, it may +basin that trap an atom. Or if :math:`C_{ij} \cdot V^{max}` is even +larger, it may induce an atom(s) to rapidly transition to another energy basin. Both cases are "bad dynamics" which violate the assumptions of LHD that guarantee an accelerated time-accurate trajectory of the system. .. note:: - It may seem that *Vmax* can be set to any value, and Cij will - compensate to reduce the overall prefactor if necessary. However the - Cij are initialized to 1.0 and the boostostatting procedure typically - operates slowly enough that there can be a time period of bad dynamics - if *Vmax* is set too large. A better strategy is to set *Vmax* to the + It may seem that :math:`V^{max}` can be set to any value, and + :math:`C_{ij}` will compensate to reduce the overall prefactor + if necessary. However the :math:`C_{ij}` are initialized to 1.0 + and the boostostatting procedure typically operates slowly enough + that there can be a time period of bad dynamics if :math:`V^{max}` + is set too large. A better strategy is to set :math:`V^{max}` to the slightly smaller than the lowest barrier height for an event (the same - as for GHD), so that the Cij remain near unity. + as for GHD), so that the :math:`C_{ij}` remain near unity. The *Tequil* argument is the temperature at which the system is simulated; see the comment above about the :doc:`fix langevin ` thermostatting. It is also part of the @@ -262,11 +269,11 @@ half the *cutbond* parameter as an estimate to warn if the ghost cutoff is not long enough. As described above the *alpha* argument is a pre-factor in the -boostostat update equation for each bond's Cij prefactor. *Alpha* is -specified in time units, similar to other thermostat or barostat +boostostat update equation for each bond's :math:`C_{ij}` prefactor. +*Alpha* is specified in time units, similar to other thermostat or barostat damping parameters. It is roughly the physical time it will take the -boostostat to adjust a Cij value from a too high (or too low) value to -a correct one. An *alpha* setting of a few ps is typically good for +boostostat to adjust a :math:`C_{ij}` value from a too high (or too low) +value to a correct one. An *alpha* setting of a few ps is typically good for solid-state systems. Note that the *alpha* argument here is the inverse of the alpha parameter discussed in :ref:`(Voter2013) `. @@ -276,25 +283,26 @@ that all the atoms in the system will experience. The elapsed time t\_hyper for an LHD simulation running for *N* timesteps is simply -.. parsed-literal:: +.. math:: - t_hyper = Btarget \* N\*dt + t_{hyper} = B_{target} \cdot N \cdot dt -where dt is the timestep size defined by the :doc:`timestep ` -command. The effective time acceleration due to LHD is thus t\_hyper / -N\*dt = Btarget, where N\*dt is elapsed time for a normal MD run -of N timesteps. +where *dt* is the timestep size defined by the :doc:`timestep ` +command. The effective time acceleration due to LHD is thus +:math:`\frac{t_{hyper}}{N\cdot dt} = B_{target}`, where :math:`N\cdot dt` +is the elapsed time for a normal MD run of N timesteps. You cannot choose an arbitrarily large setting for *Btarget*\ . The maximum value you should choose is -.. parsed-literal:: +.. math:: - Btarget = exp(beta \* Vsmall) + B_{target} = e^{\beta V_{small}} -where Vsmall is the smallest event barrier height in your system, beta -= 1/kTequil, and *Tequil* is the specified temperature of the system +where :math:`V_{small}` is the smallest event barrier height in your +system, :math:`\beta = \frac{1}{kT_{equil}}`, and :math:`T_{equil}` +is the specified temperature of the system (both by this fix and the Langevin thermostat). Note that if *Btarget* is set smaller than this, the LHD simulation @@ -315,41 +323,42 @@ time (t\_hyper equation above) will be shorter. Here is additional information on the optional keywords for this fix. -The *bound* keyword turns on min/max bounds for bias coefficients Cij -for all bonds. Cij is a prefactor for each bond on the bias potential -of maximum strength Vmax. Depending on the choice of *alpha* and -*Btarget* and *Vmax*\ , the boostostatting can cause individual Cij -values to fluctuate. If the fluctuations are too large Cij\*Vmax can -exceed low barrier heights and induce bad event dynamics. Bounding -the Cij values is a way to prevent this. If *Bfrac* is set to -1 or -any negative value (the default) then no bounds are enforced on Cij -values (except they must always be >= 0.0). A *Bfrac* setting >= 0.0 -sets a lower bound of 1.0 - Bfrac and upper bound of 1.0 + Bfrac on -each Cij value. Note that all Cij values are initialized to 1.0 when -a bond is created for the first time. Thus *Bfrac* limits the bias -potential height to *Vmax* +/- *Bfrac*\ \*\ *Vmax*\ . - -The *reset* keyword allow *Vmax* to be adjusted dynamically depending -on the average value of all Cij prefactors. This can be useful if you +The *bound* keyword turns on min/max bounds for bias coefficients +:math:`C_{ij}` for all bonds. :math:`C_{ij}` is a prefactor for each bond on +the bias potential of maximum strength :math:`V^{max}`. Depending on the +choice of *alpha* and *Btarget* and *Vmax*\ , the boostostatting can cause +individual :math:`C_{ij}` values to fluctuate. If the fluctuations are too +large :math:`C_{ij} \cdot V^{max}` can exceed low barrier heights and induce +bad event dynamics. Bounding the :math:`C_{ij}` values is a way to prevent +this. If *Bfrac* is set to -1 or any negative value (the default) then no +bounds are enforced on :math:`C_{ij}` values (except they must always +be >= 0.0). A *Bfrac* setting >= 0.0 +sets a lower bound of 1.0 - Bfrac and upper bound of 1.0 + Bfrac on each +:math:`C_{ij}` value. Note that all :math:`C_{ij}` values are initialized +to 1.0 when a bond is created for the first time. Thus *Bfrac* limits the +bias potential height to *Vmax* +/- *Bfrac*\ \*\ *Vmax*\ . + +The *reset* keyword allow *Vmax* to be adjusted dynamically depending on the +average value of all :math:`C_{ij}` prefactors. This can be useful if you are unsure what value of *Vmax* will match the *Btarget* boost for the -system. The Cij values will then adjust in aggregate (up or down) so -that Cij\*Vmax produces a boost of *Btarget*\ , but this may conflict -with the *bound* keyword settings. By using *bound* and *reset* -together, *Vmax* itself can be reset, and desired bounds still applied -to the Cij values. +system. The :math:`C_{ij}` values will then adjust in aggregate (up or down) +so that :math:`C_{ij} \cdot V^{max}` produces a boost of *Btarget*\ , but this +may conflict with the *bound* keyword settings. By using *bound* and *reset* +together, :math:`V^{max}` itself can be reset, and desired bounds still applied +to the :math:`C_{ij}` values. A setting for *Rfreq* of -1 (the default) means *Vmax* never changes. -A setting of 0 means *Vmax* is adjusted every time an event occurs and +A setting of 0 means :math:`V^{max}` is adjusted every time an event occurs and bond pairs are recalculated. A setting of N > 0 timesteps means -*Vmax* is adjusted on the first time an event occurs on a timestep >= -N steps after the previous adjustment. The adjustment to *Vmax* is -computed as follows. The current average of all Cij\*Vmax values is -computed and the *Vmax* is reset to that value. All Cij values are -changed to new prefactors such the new Cij\*Vmax is the same as it was -previously. If the *bound* keyword was used, those bounds are -enforced on the new Cij values. Henceforth, new bonds are assigned a -Cij = 1.0, which means their bias potential magnitude is the new -*Vmax*\ . +:math:`V^{max}` is adjusted on the first time an event occurs on a timestep >= +N steps after the previous adjustment. The adjustment to :math:`V^{max}` is +computed as follows. The current average of all :math:`C_{ij} \cdot V^{max}` +values is computed and the :math:`V^{max}` is reset to that value. All +:math:`C_{ij}` values are changed to new prefactors such the new +:math:`C_{ij} \cdot V^{max}` is the same as it was previously. If the +*bound* keyword was used, those bounds are enforced on the new :math:`C_{ij}` +values. Henceforth, new bonds are assigned a :math:`C_{ij} = 1.0`, which +means their bias potential magnitude is the new :math:`V^{max}`. The *check/ghost* keyword turns on extra computation each timestep to compute statistics about ghost atoms used to determine which bonds to @@ -390,8 +399,8 @@ vector stores the following quantities: * 1 = average boost for all bonds on this step (unitless) * 2 = # of biased bonds on this step -* 3 = max strain Eij of any bond on this step (absolute value, unitless) -* 4 = value of Vmax on this step (energy units) +* 3 = max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless) +* 4 = value of :math:`V^{max}` on this step (energy units) * 5 = average bias coeff for all bonds on this step (unitless) * 6 = min bias coeff for all bonds on this step (unitless) * 7 = max bias coeff for all bonds on this step (unitless) @@ -428,12 +437,12 @@ multiple runs (since the point in the input script the fix was defined). For value 10, each bond instantaneous boost factor is given by the -equation for Bij above. The total system boost (average across all +equation for :math:`B_{ij}` above. The total system boost (average across all bonds) fluctuates, but should average to a value close to the -specified Btarget. +specified :math:`B_{target}`. For value 12, the numerator is a count of all biased bonds on each -timestep whose bias energy = 0.0 due to Eij >= *qfactor*\ . The +timestep whose bias energy = 0.0 due to :math:`E_{ij} >= qfactor`. The denominator is the count of all biased bonds on all timesteps. For value 13, the numerator is a count of all biased bonds on each @@ -522,12 +531,12 @@ The scalar and vector values calculated by this fix are all "intensive". This fix also computes a local vector of length the number of bonds -currently in the system. The value for each bond is its Cij prefactor -(bias coefficient). These values can be can be accessed by various +currently in the system. The value for each bond is its :math:`C_{ij}` +prefactor (bias coefficient). These values can be can be accessed by various :doc:`output commands `. A particularly useful one is the :doc:`fix ave/histo ` command which can be used to histogram the Cij values to see if they are distributed reasonably -close to 1.0, which indicates a good choice of *Vmax*\ . +close to 1.0, which indicates a good choice of :math:`V^{max}`. The local values calculated by this fix are unitless. diff --git a/doc/src/fix_langevin_spin.rst b/doc/src/fix_langevin_spin.rst index bccedc8520..b229a2ae8d 100644 --- a/doc/src/fix_langevin_spin.rst +++ b/doc/src/fix_langevin_spin.rst @@ -36,16 +36,19 @@ Brownian dynamics (BD). A random torque and a transverse dissipation are applied to each spin i according to the following stochastic differential equation: -.. image:: Eqs/fix_langevin_spin_sLLG.jpg - :align: center +.. math:: -with lambda the transverse damping, and eta a random vector. + \frac{d \vec{s}_{i}}{dt} = \frac{1}{\left(1+\lambda^2 \right)} \left( \left( + \vec{\omega}_{i} +\vec{\eta} \right) \times \vec{s}_{i} + \lambda\, \vec{s}_{i} + \times\left( \vec{\omega}_{i} \times\vec{s}_{i} \right) \right) + +with :math:`\lambda` the transverse damping, and :math:`\eta` a random vector. This equation is referred to as the stochastic Landau-Lifshitz-Gilbert (sLLG) equation. -The components of eta are drawn from a Gaussian probability law. Their amplitude -is defined as a proportion of the temperature of the external thermostat T (in K -in metal units). +The components of :math:`\eta` are drawn from a Gaussian probability +law. Their amplitude is defined as a proportion of the temperature of +the external thermostat T (in K in metal units). More details about this implementation are reported in :ref:`(Tranchida) `. diff --git a/doc/src/fix_lb_fluid.rst b/doc/src/fix_lb_fluid.rst index b7ce7ffdc8..0c923d923b 100644 --- a/doc/src/fix_lb_fluid.rst +++ b/doc/src/fix_lb_fluid.rst @@ -69,33 +69,42 @@ dependent force to the fluid. The lattice-Boltzmann algorithm solves for the fluid motion governed by the Navier Stokes equations, -.. image:: Eqs/fix_lb_fluid_navierstokes.jpg - :align: center +.. math:: + + \partial_t \rho + \partial_{\beta}\left(\rho u_{\beta}\right)= & 0 \\ + \partial_t\left(\rho u_{\alpha}\right) + \partial_{\beta}\left(\rho u_{\alpha} u_{\beta}\right) = & \partial_{\beta}\sigma_{\alpha \beta} + F_{\alpha} + \partial_{\beta}\left(\eta_{\alpha \beta \gamma \nu}\partial_{\gamma} u_{\nu}\right) + with, -.. image:: Eqs/fix_lb_fluid_viscosity.jpg - :align: center +.. math:: + + \eta_{\alpha \beta \gamma \nu} = \eta\left[\delta_{\alpha \gamma}\delta_{\beta \nu} + \delta_{\alpha \nu}\delta_{\beta \gamma} - \frac{2}{3}\delta_{\alpha \beta}\delta_{\gamma \nu}\right] + \Lambda \delta_{\alpha \beta}\delta_{\gamma \nu} + + +where :math:`\rho` is the fluid density, *u* is the local +fluid velocity, :math:`\sigma` is the stress tensor, *F* is a local external +force, and :math:`\eta` and :math:`\Lambda` are the shear and bulk viscosities +respectively. Here, we have implemented -where rho is the fluid density, u is the local fluid velocity, sigma -is the stress tensor, F is a local external force, and eta and Lambda -are the shear and bulk viscosities respectively. Here, we have -implemented +.. math:: -.. image:: Eqs/fix_lb_fluid_stress.jpg - :align: center + \sigma_{\alpha \beta} = -P_{\alpha \beta} = -\rho a_0 \delta_{\alpha \beta} -with a\_0 set to 1/3 (dx/dt)\^2 by default. + +with :math:`a_0` set to :math:`\frac{1}{3} \frac{dx}{dt}^2` by default. The algorithm involves tracking the time evolution of a set of partial distribution functions which evolve according to a velocity discretized version of the Boltzmann equation, -.. image:: Eqs/fix_lb_fluid_boltzmann.jpg - :align: center +.. math:: + + \left(\partial_t + e_{i\alpha}\partial_{\alpha}\right)f_i = -\frac{1}{\tau}\left(f_i - f_i^{eq}\right) + W_i + where the first term on the right hand side represents a single time -relaxation towards the equilibrium distribution function, and tau is a +relaxation towards the equilibrium distribution function, and :math:`\tau` is a parameter physically related to the viscosity. On a technical note, we have implemented a 15 velocity model (D3Q15) as default; however, the user can switch to a 19 velocity model (D3Q19) through the use of @@ -108,8 +117,10 @@ finite difference LB integrator is used. If *LBtype* is set equal to Physical variables are then defined in terms of moments of the distribution functions, -.. image:: Eqs/fix_lb_fluid_properties.jpg - :align: center +.. math:: + + \rho = & \displaystyle\sum\limits_{i} f_i \\ + \rho u_{\alpha} = & \displaystyle\sum\limits_{i} f_i e_{i\alpha} Full details of the lattice-Boltzmann algorithm used can be found in :ref:`Mackay et al. `. @@ -119,12 +130,15 @@ through a velocity dependent force. The contribution to the fluid force on a given lattice mesh site j due to MD particle alpha is calculated as: -.. image:: Eqs/fix_lb_fluid_fluidforce.jpg - :align: center +.. math:: + + {\bf F}_{j \alpha} = \gamma \left({\bf v}_n - {\bf u}_f \right) \zeta_{j\alpha} -where v\_n is the velocity of the MD particle, u\_f is the fluid + +where :math:`\mathbf{v}_n` is the velocity of the MD particle, +:math:`\mathbf{u}_f` is the fluid velocity interpolated to the particle location, and gamma is the force -coupling constant. Zeta is a weight assigned to the grid point, +coupling constant. :math:`\zeta` is a weight assigned to the grid point, obtained by distributing the particle to the nearest lattice sites. For this, the user has the choice between a trilinear stencil, which provides a support of 8 lattice sites, or the immersed boundary method @@ -135,20 +149,25 @@ to walls, due to its smaller support. Therefore, by default, the Peskin stencil is used; however the user may switch to the trilinear stencil by specifying the keyword, *trilinear*\ . -By default, the force coupling constant, gamma, is calculated according to +By default, the force coupling constant, :math:`\gamma`, is calculated +according to + +.. math:: -.. image:: Eqs/fix_lb_fluid_gammadefault.jpg - :align: center + \gamma = \frac{2m_um_v}{m_u+m_v}\left(\frac{1}{\Delta t_{collision}}\right) -Here, m\_v is the mass of the MD particle, m\_u is a representative -fluid mass at the particle location, and dt\_collision is a collision -time, chosen such that tau/dt\_collision = 1 (see :ref:`Mackay and Denniston ` for full details). In order to calculate m\_u, the -fluid density is interpolated to the MD particle location, and -multiplied by a volume, node\_area\*dx\_lb, where node\_area represents -the portion of the surface area of the composite object associated -with a given MD particle. By default, node\_area is set equal to -dx\_lb\*dx\_lb; however specific values for given atom types can be set -using the *setArea* keyword. + +Here, :math:`m_v` is the mass of the MD particle, :math:`m_u` is a +representative fluid mass at the particle location, and :math:`\Delta +t_{collision}` is a collision time, chosen such that +:math:`\frac{\tau}{\Delta t_{collision}} = 1` (see :ref:`Mackay and +Denniston ` for full details). In order to calculate :math:`m_u`, +the fluid density is interpolated to the MD particle location, and +multiplied by a volume, node\_area\*dx\_lb, where node\_area +represents the portion of the surface area of the composite object +associated with a given MD particle. By default, node\_area is set +equal to dx\_lb\*dx\_lb; however specific values for given atom types +can be set using the *setArea* keyword. The user also has the option of specifying their own value for the force coupling constant, for all the MD particles associated with the @@ -364,8 +383,10 @@ Default By default, the force coupling constant is set according to -.. image:: Eqs/fix_lb_fluid_gammadefault.jpg - :align: center +.. math:: + + \gamma = \frac{2m_um_v}{m_u+m_v}\left(\frac{1}{\Delta t_{collision}}\right) + and an area of dx\_lb\^2 per node, used to calculate the fluid mass at the particle node location, is assumed. diff --git a/doc/src/fix_mvv_dpd.rst b/doc/src/fix_mvv_dpd.rst index 55066c8ce4..211642e7ec 100644 --- a/doc/src/fix_mvv_dpd.rst +++ b/doc/src/fix_mvv_dpd.rst @@ -50,10 +50,14 @@ The modified velocity-Verlet (MVV) algorithm aims to improve the stability of the time integrator by using an extrapolated version of the velocity for the force evaluation: -.. image:: Eqs/fix_mvv_dpd.jpg - :align: center +.. math:: -where the parameter λ depends on the + v(t+\frac{\Delta t}{2}) = & v(t) + \frac{\Delta t}{2}\cdot a(t) \\ + r(t+\Delta t) = & r(t) + \Delta t\cdot v(t+\frac{\Delta t}{2}) \\ + a(t+\Delta t) = & \frac{1}{m}\cdot F\left[ r(t+\Delta t), v(t) +\lambda \cdot \Delta t\cdot a(t)\right] \\ + v(t+\Delta t) = & v(t+\frac{\Delta t}{2}) + \frac{\Delta t}{2}\cdot a(t+\Delta t) + +where the parameter :math:`\lambda` depends on the specific choice of DPD parameters, and needs to be tuned on a case-by-case basis. Specification of a *lambda* value is optional. If specified, the setting must be from 0.0 to 1.0. If not specified, diff --git a/doc/src/fix_nh.rst b/doc/src/fix_nh.rst index 36f2d6c8f3..88ece95e95 100644 --- a/doc/src/fix_nh.rst +++ b/doc/src/fix_nh.rst @@ -511,9 +511,28 @@ with *respa*\ , LAMMPS uses an integrator constructed according to the following factorization of the Liouville propagator (for two rRESPA levels): -.. image:: Eqs/fix_nh1.jpg - :align: center - +.. math:: + + \exp \left(\mathrm{i} L \Delta t \right) = & \hat{E} + \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) \\ + &\times \left[ + \exp \left(\mathrm{i} L_{2}^{(1)} \frac{\Delta t}{2n} \right) + \exp \left(\mathrm{i} L_{\epsilon , 1} \frac{\Delta t}{2n} \right) + \exp \left(\mathrm{i} L_1 \frac{\Delta t}{n} \right) + \exp \left(\mathrm{i} L_{\epsilon , 1} \frac{\Delta t}{2n} \right) + \exp \left(\mathrm{i} L_{2}^{(1)} \frac{\Delta t}{2n} \right) + \right]^n \\ + &\times + \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) \\ + &+ \mathcal{O} \left(\Delta t^3 \right) + + This factorization differs somewhat from that of Tuckerman et al, in that the barostat is only updated at the outermost rRESPA level, whereas Tuckerman's factorization requires splitting the pressure into diff --git a/doc/src/fix_nphug.rst b/doc/src/fix_nphug.rst index 2261600f93..1d946e5f83 100644 --- a/doc/src/fix_nphug.rst +++ b/doc/src/fix_nphug.rst @@ -88,21 +88,23 @@ Essentially, a Hugoniostat simulation is an NPT simulation in which the user-specified target temperature is replaced with a time-dependent target temperature Tt obtained from the following equation: -.. image:: Eqs/fix_nphug.jpg - :align: center +.. math:: -where T and Tt are the instantaneous and target temperatures, -P and P0 are the instantaneous and reference pressures or axial stresses, + T_t - T = \frac{\left(\frac{1}{2}\left(P + P_0\right)\left(V_0 - V\right) + E_0 - E\right)}{N_{dof} k_B } = \Delta + + +where *T* and :math:`T_t` are the instantaneous and target temperatures, +*P* and :math:`P_0` are the instantaneous and reference pressures or axial stresses, depending on whether hydrostatic or uniaxial compression is being -performed, V and V0 are the instantaneous and reference volumes, -E and E0 are the instantaneous and reference internal energy (potential -plus kinetic), Ndof is the number of degrees of freedom used in the -definition of temperature, and kB is the Boltzmann constant. Delta is the +performed, *V* and :math:`V_0` are the instantaneous and reference volumes, +*E* and :math:`E_0` are the instantaneous and reference internal energy (potential +plus kinetic), :math:`N_{dof}` is the number of degrees of freedom used in the +definition of temperature, and :math:`k_B` is the Boltzmann constant. :math:`\Delta` is the negative deviation of the instantaneous temperature from the target temperature. -When the system reaches a stable equilibrium, the value of Delta should +When the system reaches a stable equilibrium, the value of :math:`\Delta` should fluctuate about zero. -The values of E0, V0, and P0 are the instantaneous values at the start of +The values of :math:`E_0`, :math:`V_0`, and :math:`P_0` are the instantaneous values at the start of the simulation. These can be overridden using the fix\_modify keywords *e0*\ , *v0*\ , and *p0* described below. @@ -179,19 +181,20 @@ instructions on how to use the accelerated styles effectively. **Restart, fix\_modify, output, run start/stop, minimize info:** -This fix writes the values of E0, V0, and P0, as well as the -state of all the thermostat and barostat -variables to :doc:`binary restart files `. See the -:doc:`read_restart ` command for info on how to re-specify -a fix in an input script that reads a restart file, so that the -operation of the fix continues in an uninterrupted fashion. - -The :doc:`fix_modify ` *e0*\ , *v0* and *p0* keywords -can be used to define the values of E0, V0, and P0. Note the -the values for *e0* and *v0* are extensive, and so must correspond -to the total energy and volume of the entire system, not energy and -volume per atom. If any of these quantities are not specified, then the -instantaneous value in the system at the start of the simulation is used. +This fix writes the values of :math:`E_0`, :math:`V_0`, and :math:`P_0`, +as well as the state of all the thermostat and barostat variables to +:doc:`binary restart files `. See the :doc:`read_restart +` command for info on how to re-specify a fix in an input +script that reads a restart file, so that the operation of the fix +continues in an uninterrupted fashion. + +The :doc:`fix_modify ` *e0*\ , *v0* and *p0* keywords can be +used to define the values of :math:`E_0`, :math:`V_0`, and +:math:`P_0`. Note the the values for *e0* and *v0* are extensive, and so +must correspond to the total energy and volume of the entire system, not +energy and volume per atom. If any of these quantities are not +specified, then the instantaneous value in the system at the start of +the simulation is used. The :doc:`fix_modify ` *temp* and *press* options are supported by these fixes. You can use them to assign a @@ -216,7 +219,7 @@ values are "intensive". The scalar is the cumulative energy change due to the fix. -The vector stores three quantities unique to this fix (Delta, Us, and up), +The vector stores three quantities unique to this fix (:math:`\Delta`, Us, and up), followed by all the internal Nose/Hoover thermostat and barostat variables defined for :doc:`fix npt `. Delta is the deviation of the temperature from the target temperature, given by the above equation. diff --git a/doc/src/fix_npt_cauchy.rst b/doc/src/fix_npt_cauchy.rst index 133305f13c..e9a98b813f 100644 --- a/doc/src/fix_npt_cauchy.rst +++ b/doc/src/fix_npt_cauchy.rst @@ -444,8 +444,26 @@ with *respa*\ , LAMMPS uses an integrator constructed according to the following factorization of the Liouville propagator (for two rRESPA levels): -.. image:: Eqs/fix_nh1.jpg - :align: center +.. math:: + + \exp \left(\mathrm{i} L \Delta t \right) = & \hat{E} + \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) \\ + &\times \left[ + \exp \left(\mathrm{i} L_{2}^{(1)} \frac{\Delta t}{2n} \right) + \exp \left(\mathrm{i} L_{\epsilon , 1} \frac{\Delta t}{2n} \right) + \exp \left(\mathrm{i} L_1 \frac{\Delta t}{n} \right) + \exp \left(\mathrm{i} L_{\epsilon , 1} \frac{\Delta t}{2n} \right) + \exp \left(\mathrm{i} L_{2}^{(1)} \frac{\Delta t}{2n} \right) + \right]^n \\ + &\times + \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) \\ + &+ \mathcal{O} \left(\Delta t^3 \right) This factorization differs somewhat from that of Tuckerman et al, in that the barostat is only updated at the outermost rRESPA level, diff --git a/doc/src/fix_nve_spin.rst b/doc/src/fix_nve_spin.rst index 6caa7cc8a6..c66d107089 100644 --- a/doc/src/fix_nve_spin.rst +++ b/doc/src/fix_nve_spin.rst @@ -47,7 +47,7 @@ By default a spin-lattice integration is performed (lattice = moving). The *nve/spin* fix applies a Suzuki-Trotter decomposition to the equations of motion of the spin lattice system, following the scheme: -.. image:: Eqs/fix_integration_spin_stdecomposition.jpg +.. image:: JPG/fix_integration_spin_stdecomposition.jpg :align: center according to the implementation reported in :ref:`(Omelyan) `. diff --git a/doc/src/fix_orient.rst b/doc/src/fix_orient.rst index 7100efc4e5..a23b98fbae 100644 --- a/doc/src/fix_orient.rst +++ b/doc/src/fix_orient.rst @@ -58,8 +58,22 @@ accounted for in measuring the grain boundary velocity. The potential energy added to atom I is given by these formulas -.. image:: Eqs/fix_orient_fcc.jpg - :align: center +.. math:: + + \xi_{i} = & \sum_{j=1}^{12} \left| \mathbf{r}_{j} - \mathbf{r}_{j}^{\rm I} \right| \qquad\qquad\left(1\right) \\ + \\ + \xi_{\rm IJ} = & \sum_{j=1}^{12} \left| \mathbf{r}_{j}^{\rm J} - \mathbf{r}_{j}^{\rm I} \right| \qquad\qquad\left(2\right)\\ + \\ + \xi_{\rm low} = & {\rm cutlo} \, \xi_{\rm IJ} \qquad\qquad\qquad\left(3\right)\\ + \xi_{\rm high} = & {\rm cuthi} \, \xi_{\rm IJ} \qquad\qquad\qquad\left(4\right) \\ + \\ + \omega_{i} = & \frac{\pi}{2} \frac{\xi_{i} - \xi_{\rm low}}{\xi_{\rm high} - \xi_{\rm low}} \qquad\qquad\left(5\right)\\ + \\ + u_{i} = & 0 \quad\quad\qquad\qquad\qquad \textrm{ for } \qquad \xi_{i} < \xi_{\rm low}\\ + = & {\rm dE}\,\frac{1 - \cos(2 \omega_{i})}{2} + \qquad \mathrm{ for }\qquad \xi_{\rm low} < \xi_{i} < \xi_{\rm high} \quad \left(6\right) \\ + = & {\rm dE} \quad\qquad\qquad\qquad\textrm{ for } \qquad \xi_{\rm high} < \xi_{i} + which are fully explained in :ref:`(Janssens) `. For fcc crystals this order parameter Xi for atom I in equation (1) is a sum over the diff --git a/doc/src/fix_pimd.rst b/doc/src/fix_pimd.rst index 436b13d9bc..d71c969acf 100644 --- a/doc/src/fix_pimd.rst +++ b/doc/src/fix_pimd.rst @@ -46,8 +46,11 @@ configurations from the canonical ensemble :ref:`(Feynman) `. The classical partition function and its components are given by the following equations: -.. image:: Eqs/fix_pimd.jpg - :align: center +.. math:: + + Z = & \int d{\bf q} d{\bf p} \cdot \textrm{exp} [ -\beta H_{eff} ] \\ + H_{eff} = & \bigg(\sum_{i=1}^P \frac{p_i^2}{2m_i}\bigg) + V_{eff} \\ + V_{eff} = & \sum_{i=1}^P \bigg[ \frac{mP}{2\beta^2 \hbar^2} (q_i - q_{i+1})^2 + \frac{1}{P} V(q_i)\bigg] The interested user is referred to any of the numerous references on this methodology, but briefly, each quantum particle in a path diff --git a/doc/src/fix_rhok.rst b/doc/src/fix_rhok.rst index ba381a37d3..9374f43798 100644 --- a/doc/src/fix_rhok.rst +++ b/doc/src/fix_rhok.rst @@ -29,8 +29,12 @@ Description The fix applies a force to atoms given by the potential -.. image:: Eqs/fix_rhok.jpg - :align: center +.. math:: + + U = & \frac{1}{2} K (|\rho_{\vec{k}}| - a)^2 \\ + \rho_{\vec{k}} = & \sum_j^N \exp(-i\vec{k} \cdot \vec{r}_j )/\sqrt{N} \\ + \vec{k} = & (2\pi n_x /L_x , 2\pi n_y /L_y , 2\pi n_z/L_z ) + as described in :ref:`(Pedersen) `. diff --git a/doc/src/fix_rx.rst b/doc/src/fix_rx.rst index ce40a58524..2f0df1ebd5 100644 --- a/doc/src/fix_rx.rst +++ b/doc/src/fix_rx.rst @@ -46,13 +46,17 @@ defined within the file associated with this command. For a general reaction such that -.. image:: Eqs/fix_rx_reaction.jpg - :align: center +.. math:: + + \nu_{A}A + \nu_{B}B \rightarrow \nu_{C}C + the reaction rate equation is defined to be of the form -.. image:: Eqs/fix_rx_reactionRate.jpg - :align: center +.. math:: + + r = k(T)[A]^{\nu_{A}}[B]^{\nu_{B}} + In the current implementation, the exponents are defined to be equal to the stoichiometric coefficients. A given reaction set consisting @@ -121,12 +125,14 @@ irreversible reaction. After specifying the reaction, the reaction rate constant is determined through the temperature dependent Arrhenius equation: -.. image:: Eqs/fix_rx.jpg - :align: center +.. math:: + + k = AT^{n}e^{\frac{-E_{a}}{k_{B}T}} + where *A* is the Arrhenius factor in time units or concentration/time units, *n* is the unitless exponent of the temperature dependence, and -*E\_a* is the activation energy in energy units. The temperature +:math:`E_a` is the activation energy in energy units. The temperature dependence can be removed by specifying the exponent as zero. The internal temperature of the coarse-grained particles can be used @@ -136,13 +142,17 @@ be specified to compute a local-average particle internal temperature for use in the reaction rate constant expressions. The local-average particle internal temperature is defined as: -.. image:: Eqs/fix_rx_localTemp.jpg - :align: center +.. math:: + + \theta_i^{-1} = \frac{\sum_{j=1}\omega_{Lucy}\left(r_{ij}\right)\theta_j^{-1}}{\sum_{j=1}\omega_{Lucy}\left(r_{ij}\right)} + where the Lucy function is expressed as: -.. image:: Eqs/fix_rx_localTemp2.jpg - :align: center +.. math:: + + \omega_{Lucy}\left(r_{ij}\right) = \left( 1 + \frac{3r_{ij}}{r_c} \right) \left( 1 - \frac{r_{ij}}{r_c} \right)^3 + The self-particle interaction is included in the above equation. diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst index bca1a55d16..624d5cf455 100644 --- a/doc/src/fix_shake.rst +++ b/doc/src/fix_shake.rst @@ -75,13 +75,18 @@ be the position and velocity of atom *i* at time *n*\ , for *i* =1,...,\ *N*\ , where *N* is the number of sites of our reference molecule. The distance vector between sites *i* and *j* is given by -.. image:: Eqs/fix_rattle_rij.jpg - :align: center +.. math:: + + \mathbf r^{n+1}_{ij} = \mathbf r^n_j - \mathbf r^n_i + The constraints can then be formulated as -.. image:: Eqs/fix_rattle_constraints.jpg - :align: center +.. math:: + + \mathbf r^{n+1}_{ij} \cdot \mathbf r^{n+1}_{ij} &= d^2_{ij} \quad \text{and} \\ + \mathbf v^{n+1}_{ij} \cdot \mathbf r^{n+1}_{ij} &= 0 + The SHAKE algorithm satisfies the first condition, i.e. the sites at time *n+1* will have the desired separations Dij immediately after the diff --git a/doc/src/fix_spring_rg.rst b/doc/src/fix_spring_rg.rst index e1463dc4e3..fd3b09754b 100644 --- a/doc/src/fix_spring_rg.rst +++ b/doc/src/fix_spring_rg.rst @@ -44,15 +44,21 @@ energy of the constraint and associated force on each atom is given by the second and third formulas, when the group is at a different RG than the target value RG0. -.. image:: Eqs/fix_spring_rg.jpg - :align: center +.. math:: -The (xi - center-of-mass) term is computed taking into account -periodic boundary conditions, m\_i is the mass of the atom, and M is -the mass of the entire group. Note that K is thus a force constant + {R_G}^2 & = \frac{1}{M}\sum_{i}^{N}{m_{i}\left( x_{i} - + \frac{1}{M}\sum_{j}^{N}{m_{j}x_{j}} \right)^{2}} \\ + E & = K\left( R_G - R_{G0} \right)^{2} \\ + F_{i} & = 2K\frac{m_{i}}{M}\left( 1-\frac{R_{G0}}{R_G} + \right)\left( x_{i} - \frac{1}{M}\sum_{j}^{N}{m_{j}x_{j}} \right) + + +The (:math:`x_i` - center-of-mass) term is computed taking into account +periodic boundary conditions, :math:`m_i` is the mass of the atom, and +*M* is the mass of the entire group. Note that K is thus a force constant for the aggregate force on the group of atoms, not a per-atom force. -If RG0 is specified as NULL, then the RG of the group is computed at +If :math:`R_{G0}` is specified as NULL, then the RG of the group is computed at the time the fix is specified, and that value is used as the target. **Restart, fix\_modify, output, run start/stop, minimize info:** diff --git a/doc/src/fix_ti_spring.rst b/doc/src/fix_ti_spring.rst index ec4599b519..152e3fbcac 100644 --- a/doc/src/fix_ti_spring.rst +++ b/doc/src/fix_ti_spring.rst @@ -48,8 +48,10 @@ The thermodynamic integration procedure is performed by rescaling the force on each atom. Given an atomic configuration the force (F) on each atom is given by -.. image:: Eqs/fix_ti_spring_force.jpg - :align: center +.. math:: + + F = \left( 1-\lambda \right) F_{\text{solid}} + \lambda F_{\text{harm}} + where F\_solid is the force that acts on an atom due to an interatomic potential (\ *e.g.* EAM potential), F\_harm is the force due to the @@ -87,15 +89,19 @@ The *function* keyword allows the use of two different lambda paths. Option *1* results in a constant rate of change of lambda with time: -.. image:: Eqs/fix_ti_spring_function_1.jpg - :align: center +.. math:: + + \lambda(\tau) = \tau + where tau is the scaled time variable *t/t\_s*. The option *2* performs the lambda switching at a rate defined by the following switching function -.. image:: Eqs/fix_ti_spring_function_2.jpg - :align: center +.. math:: + + \lambda(\tau) = \tau^5 \left( 70 \tau^4 - 315 \tau^3 + 540 \tau^2 - 420 \tau + 126 \right) + This function has zero slope as lambda approaches its extreme values (0 and 1), according to :ref:`de Koning ` this results in diff --git a/doc/src/fix_ttm.rst b/doc/src/fix_ttm.rst index eeafd8bfe0..022afc67b5 100644 --- a/doc/src/fix_ttm.rst +++ b/doc/src/fix_ttm.rst @@ -109,8 +109,12 @@ Energy transport within the electronic subsystem is solved according to the heat diffusion equation with added source terms for heat transfer between the subsystems: -.. image:: Eqs/fix_ttm.jpg - :align: center +.. math:: + + C_e \rho_e \frac{\partial T_e}{\partial t} = + \bigtriangledown (\kappa_e \bigtriangledown T_e) - + g_p (T_e - T_a) + g_s T_a' + where C\_e is the specific heat, rho\_e is the density, kappa\_e is the thermal conductivity, T is temperature, the "e" and "a" subscripts @@ -194,8 +198,12 @@ temperature controlled by another fix - e.g. :doc:`fix nvt ` or Fix ttm/mod uses the heat diffusion equation with possible external heat sources (e.g. laser heating in ablation simulations): -.. image:: Eqs/fix_ttm_mod.jpg - :align: center +.. math:: + + C_e \rho_e \frac{\partial T_e}{\partial t} = + \bigtriangledown (\kappa_e \bigtriangledown T_e) - + g_p (T_e - T_a) + g_s T_a' + \theta (x-x_{surface})I_0 \exp(-x/l_{skin}) + where theta is the Heaviside step function, I\_0 is the (absorbed) laser pulse intensity for ablation simulations, l\_skin is the depth @@ -207,8 +215,10 @@ Fix ttm/mod also allows users to specify the dependencies of C\_e and kappa\_e on the electronic temperature. The specific heat is expressed as -.. image:: Eqs/fix_ttm_ce.jpg - :align: center +.. math:: + + C_e = C_0 + (a_0 + a_1 X + a_2 X^2 + a_3 X^3 + a_4 X^4) \exp (-(AX)^2) + where *X* = T\_e/1000, and the thermal conductivity is defined as kappa\_e = D\_e\*rho\_e\*C\_e, where D\_e is the thermal diffusion @@ -219,8 +229,10 @@ for the blast force acting on ions because of electronic pressure gradient (see :ref:`(Chen) `, :ref:`(Norman) `). The total force acting on an ion is: -.. image:: Eqs/fix_ttm_blast.jpg - :align: center +.. math:: + + {\vec F}_i = - \partial U / \partial {\vec r}_i + {\vec F}_{langevin} - \nabla P_e/n_{ion} + where F\_langevin is a force from Langevin thermostat simulating electron-phonon coupling, and nabla P\_e/n\_ion is the electron blast @@ -242,8 +254,10 @@ initial borders of vacuum can be set in the *init\_file* via *lsurface* and *rsurface* parameters. In this case, electronic pressure gradient is calculated as -.. image:: Eqs/fix_ttm_blast1.jpg - :align: center +.. math:: + + \nabla_x P_e = \left[\frac{C_e{}T_e(x)\lambda}{(x+\lambda)^2} + \frac{x}{x+\lambda}\frac{(C_e{}T_e)_{x+\Delta x}-(C_e{}T_e)_{x}}{\Delta x} \right] + where lambda is the electron mean free path (see :ref:`(Norman) `, :ref:`(Pisarev) `) diff --git a/doc/src/fix_wall.rst b/doc/src/fix_wall.rst index ba37b19205..600c880f20 100644 --- a/doc/src/fix_wall.rst +++ b/doc/src/fix_wall.rst @@ -104,35 +104,58 @@ wall-particle interactions depends on the style. For style *wall/lj93*\ , the energy E is given by the 9/3 potential: -.. image:: Eqs/fix_wall_lj93.jpg - :align: center +.. math:: + + E = \epsilon \left[ \frac{2}{15} \left(\frac{\sigma}{r}\right)^{9} - + \left(\frac{\sigma}{r}\right)^3 \right] + \qquad r < r_c + For style *wall/lj126*\ , the energy E is given by the 12/6 potential: -.. image:: Eqs/pair_lj.jpg - :align: center +.. math:: + + E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c + For style *wall/lj1043*\ , the energy E is given by the 10/4/3 potential: -.. image:: Eqs/fix_wall_lj1043.jpg - :align: center +.. math:: + + E = 2 \pi \epsilon \left[ \frac{2}{5} \left(\frac{\sigma}{r}\right)^{10} - + \left(\frac{\sigma}{r}\right)^4 - + \frac{\sqrt(2)\sigma^3}{3\left(r+\left(0.61/\sqrt(2)\right)\sigma\right)^3}\right] + \qquad r < r_c + For style *wall/colloid*\ , the energy E is given by an integrated form of the :doc:`pair_style colloid ` potential: -.. image:: Eqs/fix_wall_colloid.jpg - :align: center +.. math:: + + E = & \epsilon \left[ \frac{\sigma^{6}}{7560} + \left(\frac{6R-D}{D^{7}} + \frac{D+8R}{(D+2R)^{7}} \right) \right. \\ + & \left. - \frac{1}{6} \left(\frac{2R(D+R) + D(D+2R) + \left[ \ln D - \ln (D+2R) \right]}{D(D+2R)} \right) \right] \qquad r < r_c + For style *wall/harmonic*\ , the energy E is given by a harmonic spring potential: -.. image:: Eqs/fix_wall_harmonic.jpg - :align: center +.. math:: + + E = \epsilon \quad (r - r_c)^2 \qquad r < r_c + For style *wall/morse*\ , the energy E is given by a Morse potential: -.. image:: Eqs/pair_morse.jpg - :align: center +.. math:: + + E = D_0 \left[ e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} \right] + \qquad r < r_c + In all cases, *r* is the distance from the particle to the wall at position *coord*\ , and Rc is the *cutoff* distance at which the diff --git a/doc/src/fix_wall_ees.rst b/doc/src/fix_wall_ees.rst index 6374109cc6..334228d85b 100644 --- a/doc/src/fix_wall_ees.rst +++ b/doc/src/fix_wall_ees.rst @@ -65,15 +65,16 @@ group by generating a force on the atom in a direction perpendicular to the wall and a torque parallel with the wall. The energy of wall-particle interactions E is given by: -.. image:: Eqs/fix_wall_ees.jpg - :align: center +.. math:: + + E = \epsilon \left[ \frac{2 \sigma_{LJ}^{12} \left(7 r^5+14 r^3 \sigma_{n}^2+3 r \sigma_{n}^4\right) }{945 \left(r^2-\sigma_{n}^2\right)^7} -\frac{ \sigma_{LJ}^6 \left(2 r \sigma_{n}^3+\sigma_{n}^2 \left(r^2-\sigma_{n}^2\right)\log{ \left[\frac{r-\sigma_{n}}{r+\sigma_{n}}\right]}\right) }{12 \sigma_{n}^5 \left(r^2-\sigma_{n}^2\right)} \right]\qquad \sigma_n < r < r_c + Introduced by Babadi and Ejtehadi in :ref:`(Babadi) `. Here, *r* is the distance from the particle to the wall at position *coord*\ , and Rc is the *cutoff* distance at which the particle and wall no -longer interact. Also, sigma\_n is the distance between center of -ellipsoid and the nearest point of its surface to the wall. The energy -of the wall is: +longer interact. Also, :math:`\sigma_n` is the distance between center of +ellipsoid and the nearest point of its surface to the wall as shown below. .. image:: JPG/fix_wall_ees_image.jpg :align: center @@ -82,24 +83,30 @@ Details of using this command and specifications are the same as fix/wall command. You can also find an example in USER/ees/ under examples/ directory. -The prefactor *epsilon* can be thought of as an +The prefactor :math:`\epsilon` can be thought of as an effective Hamaker constant with energy units for the strength of the -ellipsoid-wall interaction. More specifically, the *epsilon* pre-factor -= 8 \* pi\^2 \* rho\_wall \* rho\_ellipsoid \* epsilon -\* sigma\_a \* sigma\_b \* sigma\_c, where epsilon is the LJ parameters for -the constituent LJ particles and sigma\_a, sigma\_b, and sigma\_c are radii -of ellipsoidal particles. Rho\_wall and rho\_ellipsoid are the number -density of the constituent particles, in the wall and ellipsoid -respectively, in units of 1/volume. +ellipsoid-wall interaction. More specifically, the :math:`\epsilon` +pre-factor is + +.. math:: + + 8 \pi^2 \quad \rho_{wall} \quad \rho_{ellipsoid} \quad \epsilon \quad \sigma_a \quad \sigma_b \quad \sigma_c + + +where :math:`\epsilon` is the LJ energy parameter for the constituent LJ +particles and :math:`\sigma_a`, :math:`\sigma_b`, and :math:`\sigma_c` +are the radii of the ellipsoidal particles. :math:`\rho_{wall}` and +:math:`\rho_{ellipsoid}` are the number density of the constituent +particles, in the wall and ellipsoid respectively, in units of 1/volume. .. note:: - You must insure that r is always bigger than sigma\_n for + You must insure that r is always bigger than :math:`\sigma_n` for all particles in the group, or LAMMPS will generate an error. This means you cannot start your simulation with particles touching the wall - position *coord* (r = sigma\_n) or with particles penetrating the wall - (0 =< r < sigma\_n) or with particles on the wrong side of the - wall (r < 0). + position *coord* (:math:`r = \sigma_n`) or with particles penetrating + the wall (:math:`0 =< r < \sigma_n`) or with particles on the wrong + side of the wall (:math:`r < 0`). Fix *wall/region/ees* treats the surface of the geometric region defined by the *region-ID* as a bounding wall which interacts with nearby diff --git a/doc/src/fix_wall_region.rst b/doc/src/fix_wall_region.rst index 162b9d6994..a6f719e142 100644 --- a/doc/src/fix_wall_region.rst +++ b/doc/src/fix_wall_region.rst @@ -132,38 +132,62 @@ style. For style *lj93*\ , the energy E is given by the 9/3 potential: -.. image:: Eqs/fix_wall_lj93.jpg - :align: center +.. math:: + + E = \epsilon \left[ \frac{2}{15} \left(\frac{\sigma}{r}\right)^{9} - + \left(\frac{\sigma}{r}\right)^3 \right] + \qquad r < r_c + For style *lj126*\ , the energy E is given by the 12/6 potential: -.. image:: Eqs/pair_lj.jpg - :align: center +.. math:: + + E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c + For style *wall/lj1043*\ , the energy E is given by the 10/4/3 potential: -.. image:: Eqs/fix_wall_lj1043.jpg - :align: center +.. math:: + + E = 2 \pi \epsilon \left[ \frac{2}{5} \left(\frac{\sigma}{r}\right)^{10} - + \left(\frac{\sigma}{r}\right)^4 - + \frac{\sqrt(2)\sigma^3}{3\left(r+\left(0.61/\sqrt(2)\right)\sigma\right)^3}\right] + \qquad r < r_c + For style *colloid*\ , the energy E is given by an integrated form of the :doc:`pair_style colloid ` potential: -.. image:: Eqs/fix_wall_colloid.jpg - :align: center +.. math:: + + E = & \epsilon \left[ \frac{\sigma^{6}}{7560} + \left(\frac{6R-D}{D^{7}} + \frac{D+8R}{(D+2R)^{7}} \right) \right. \\ + & \left. - \frac{1}{6} \left(\frac{2R(D+R) + D(D+2R) + \left[ \ln D - \ln (D+2R) \right]}{D(D+2R)} \right) \right] \qquad r < r_c + For style *wall/harmonic*\ , the energy E is given by a harmonic spring potential (the distance parameter is ignored): -.. image:: Eqs/fix_wall_harmonic.jpg - :align: center +.. math:: + + E = \epsilon \quad (r - r_c)^2 \qquad r < r_c + For style *wall/morse*\ , the energy E is given by the Morse potential: -.. image:: Eqs/pair_morse.jpg - :align: center +.. math:: + + E = D_0 \left[ e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} \right] + \qquad r < r_c + -Unlike other styles, this requires three parameters (*D\_0*, *alpha*\ , *r\_0* -in this order) instead of two like for the other wall styles. +Unlike other styles, this requires three parameters (:math:`D_0`, +:math:`\alpha`, and :math:`r_0` in this order) instead of two like +for the other wall styles. In all cases, *r* is the distance from the particle to the region surface, and Rc is the *cutoff* distance at which the particle and diff --git a/doc/src/min_style.rst b/doc/src/min_style.rst index 5de407b6a9..dffacab8a5 100644 --- a/doc/src/min_style.rst +++ b/doc/src/min_style.rst @@ -65,21 +65,21 @@ Style *fire* is a damped dynamics method described in :ref:`(Bitzek) and alters the projection operation to maintain components of the velocity non-parallel to the current force vector. The velocity of each atom is initialized to 0.0 by this style, at the beginning of a -minimization. This style correspond to an optimized version described +minimization. This style correspond to an optimized version described in :ref:`(Guenole) ` that include different time integration -schemes and defaults parameters. The default parameters can be +schemes and defaults parameters. The default parameters can be modified with the command :doc:`min_modify `. -Style *fire/old* is the original implementation of *fire* in Lammps, -conserved for backward compatibility. The main differences regarding +Style *fire/old* is the original implementation of *fire* in Lammps, +conserved for backward compatibility. The main differences regarding the current version *fire* are: time integration by Explicit Euler only, different sequence in maintaining velocity components non-parallel to the current force vector and hard-coded minimization parameters. -A complete description of the differences between *fire/old* and *fire* -can be found in :ref:`(Guenole) ` (where the current *fire* -in lammps is named *fire2.0*). By using an appropriate set of -parameters, *fire* can behave similarly than *fire/old*, as described +A complete description of the differences between *fire/old* and *fire* +can be found in :ref:`(Guenole) ` (where the current *fire* +in LAMMPS is called *fire2.0*). By using an appropriate set of +parameters, *fire* can behave similar to *fire/old*, as described in the :doc:`min_modify ` command. Style *spin* is a damped spin dynamics with an adaptive timestep. diff --git a/doc/src/pair_adp.rst b/doc/src/pair_adp.rst index 69051f545e..43a94933ad 100644 --- a/doc/src/pair_adp.rst +++ b/doc/src/pair_adp.rst @@ -1,16 +1,16 @@ -.. index:: pair\_style adp +.. index:: pair_style adp -pair\_style adp command -======================= +pair_style adp command +====================== -pair\_style adp/omp command -=========================== +pair_style adp/omp command +========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style adp @@ -18,11 +18,11 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style adp - pair_coeff \* \* Ta.adp Ta - pair_coeff \* \* ../potentials/AlCu.adp Al Al Cu + pair_coeff * * Ta.adp Ta + pair_coeff * * ../potentials/AlCu.adp Al Al Cu Description """"""""""" @@ -32,15 +32,21 @@ using the angular dependent potential (ADP) of :ref:`(Mishin) `, which is a generalization of the :doc:`embedded atom method (EAM) potential `. The LAMMPS implementation is discussed in :ref:`(Singh) `. The total energy Ei of an atom I is given by -.. image:: Eqs/pair_adp.jpg - :align: center +.. math:: -where F is the embedding energy which is a function of the atomic -electron density rho, phi is a pair potential interaction, alpha and -beta are the element types of atoms I and J, and s and t = 1,2,3 and -refer to the cartesian coordinates. The mu and lambda terms represent -the dipole and quadruple distortions of the local atomic environment -which extend the original EAM framework by introducing angular forces. + E_i & = F_\alpha \left( \sum_{j\neq i} \rho_\beta (r_{ij}) \right) + \frac{1}{2} \sum_{j\neq i}\phi_{\alpha\beta}(r_{ij})+ \frac{1}{2} \sum_s (\mu_i^s)^2 + \frac{1}{2} \sum_{s,t} (\lambda_i^{st})^2 - \frac{1}{6} \nu_i^2 \\ + \mu_i^s & = \sum_{j\neq i}u_{\alpha\beta}(r_{ij})r_{ij}^s\\ + \lambda_i^{st} & = \sum_{j\neq i}w_{\alpha\beta}(r_{ij})r_{ij}^sr_{ij}^t\\ + \nu_i & = \sum_s\lambda_i^{ss} + + +where :math:`F` is the embedding energy which is a function of the atomic +electron density :math:`\rho`, :math:`\phi` is a pair potential interaction, +:math:`\alpha` and :math:`\beta` are the element types of atoms :math:`I` and +:math:`J`, and :math:`s` and :math:`t = 1,2,3` and refer to the cartesian +coordinates. The :math:`\mu` and :math:`\lambda` terms represent the dipole +and quadruple distortions of the local atomic environment which extend the +original EAM framework by introducing angular forces. Note that unlike for other potentials, cutoffs for ADP potentials are not set in the pair\_style or pair\_coeff command; they are specified in @@ -61,12 +67,12 @@ command to specify them. Only a single pair\_coeff command is used with the *adp* style which specifies an extended DYNAMO *setfl* file, which contains information -for M elements. These are mapped to LAMMPS atom types by specifying N +for :math:`M` elements. These are mapped to LAMMPS atom types by specifying :math:`N` additional arguments after the filename in the pair\_coeff command, -where N is the number of LAMMPS atom types: +where :math:`N` is the number of LAMMPS atom types: * filename -* N element names = mapping of extended *setfl* elements to atom types +* :math:`N` element names = mapping of extended *setfl* elements to atom types See the :doc:`pair_coeff ` doc page for alternate ways to specify the path for the potential file. @@ -79,9 +85,9 @@ and you want the 1st 3 to be Al, and the 4th to be Cu, you would use the following pair\_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* AlCu.adp Al Al Al Cu + pair_coeff * * AlCu.adp Al Al Al Cu The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three Al arguments map LAMMPS atom types 1,2,3 to the Al @@ -103,29 +109,33 @@ the tabulated pair potentials. See the :doc:`pair_eam ` command for further details on the *setfl* format. * lines 1,2,3 = comments (ignored) -* line 4: Nelements Element1 Element2 ... ElementN -* line 5: Nrho, drho, Nr, dr, cutoff +* line 4: :math:`N_{\text{elements}}` Element1 Element2 ... ElementN +* line 5: :math:`N_\rho`, :math:`d_\rho`, :math:`N_r`, :math:`d_r`, cutoff -Following the 5 header lines are Nelements sections, one for each +Following the 5 header lines are :math:`N_{\text{elements}}` sections, one for each element, each with the following format: * line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC) -* embedding function F(rho) (Nrho values) -* density function rho(r) (Nr values) - -Following the Nelements sections, Nr values for each pair potential -phi(r) array are listed for all i,j element pairs in the same format -as other arrays. Since these interactions are symmetric (i,j = j,i) -only phi arrays with i >= j are listed, in the following order: i,j = -(1,1), (2,1), (2,2), (3,1), (3,2), (3,3), (4,1), ..., (Nelements, -Nelements). The tabulated values for each phi function are listed as -r\*phi (in units of eV-Angstroms), since they are for atom pairs, the +* embedding function :math:`F(\rho)` (:math:`N_\rho` values) +* density function :math:`\rho(r)` (:math:`N_r` values) + +Following the :math:`N_{\text{elements}}` sections, :math:`N_r` values for each pair potential +:math:`\phi(r)` array are listed for all :math:`i,j` element pairs in the same format +as other arrays. Since these interactions are symmetric (:math:`i,j = j,i`) +only :math:`\phi` arrays with :math:`i \geq j` are listed, in the following order: + +.. math:: + + i,j = (1,1), (2,1), (2,2), (3,1), (3,2), (3,3), (4,1), ..., (N_{\text{elements}},N_{\text{elements}}). + +The tabulated values for each :math:`\phi` function are listed as +:math:`r*\phi` (in units of eV-Angstroms), since they are for atom pairs, the same as for :doc:`other EAM files `. -After the phi(r) arrays, each of the u(r) arrays are listed in the +After the :math:`\phi(r)` arrays, each of the :math:`u(r)` arrays are listed in the same order with the same assumptions of symmetry. Directly following -the u(r), the w(r) arrays are listed. Note that phi(r) is the only -array tabulated with a scaling by r. +the :math:`u(r)`, the :math:`w(r)` arrays are listed. Note that :math:`\phi(r)` is the only +array tabulated with a scaling by :math:`r`. ---------- diff --git a/doc/src/pair_agni.rst b/doc/src/pair_agni.rst index fc2b47b63d..bb7408f363 100644 --- a/doc/src/pair_agni.rst +++ b/doc/src/pair_agni.rst @@ -1,23 +1,26 @@ -.. index:: pair\_style agni +.. index:: pair_style agni -pair\_style agni command +pair_style agni command ======================== -pair\_style agni/omp command +pair_style agni/omp command ============================ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style agni Examples """""""" -pair\_style agni -pair\_coeff \* \* Al.agni Al + +.. code-block:: LAMMPS + + pair_style agni + pair_coeff * * Al.agni Al Description """"""""""" @@ -25,14 +28,19 @@ Description Style *agni* style computes the many-body vectorial force components for an atom as -.. image:: Eqs/pair_agni.jpg - :align: center +.. math:: + + F_i^u & = \sum_t^{N_t}\alpha_t \cdot \exp\left[-\frac{\left(d_{i,t}^u\right)^2}{2l^2}\right] \\ + d_{i,t}^u & = \left|\left| V_i^u(\eta) - V_t^u(\eta) \right|\right| \\ + V_i^u(\eta) & = \sum_{j \neq i}\frac{r^u_{ij}}{r_{ij}} \cdot e^{-\left(\frac{r_{ij}}{\eta} \right)^2} \cdot f_d\left(r_{ij}\right) \\ + f_d\left(r_{ij}\right) & = \frac{1}{2} \left[\cos\left(\frac{\pi r_{ij}}{R_c}\right) + 1 \right] + -*u* labels the individual components, i.e. x, y or z, and *V* is the -corresponding atomic fingerprint. *d* is the Euclidean distance between -any two atomic fingerprints. A total of N\_t reference atomic -environments are considered to construct the force field file. *alpha\_t* -and *l* are the weight coefficients and length scale parameter of the +:math:`u` labels the individual components, i.e. :math:`x`, :math:`y` or :math:`z`, and :math:`V` is the +corresponding atomic fingerprint. :math:`d` is the Euclidean distance between +any two atomic fingerprints. A total of :math:`N_t` reference atomic +environments are considered to construct the force field file. :math:`\alpha_t` +and :math:`l` are the weight coefficients and length scale parameter of the non-linear regression model. The method implements the recently proposed machine learning access to @@ -45,11 +53,11 @@ vectorial atomic forces. Only a single pair\_coeff command is used with the *agni* style which specifies an AGNI potential file containing the parameters of the force field for the needed elements. These are mapped to LAMMPS atom -types by specifying N additional arguments after the filename in the -pair\_coeff command, where N is the number of LAMMPS atom types: +types by specifying :math:`N` additional arguments after the filename in the +pair\_coeff command, where :math:`N` is the number of LAMMPS atom types: * filename -* N element names = mapping of AGNI elements to atom types +* :math:`N` element names = mapping of AGNI elements to atom types See the :doc:`pair_coeff ` doc page for alternate ways to specify the path for the force field file. diff --git a/doc/src/pair_airebo.rst b/doc/src/pair_airebo.rst index 0cd2a79fe8..e2ef285f91 100644 --- a/doc/src/pair_airebo.rst +++ b/doc/src/pair_airebo.rst @@ -1,61 +1,61 @@ -.. index:: pair\_style airebo +.. index:: pair_style airebo -pair\_style airebo command -========================== +pair_style airebo command +========================= -pair\_style airebo/intel command -================================ +pair_style airebo/intel command +=============================== -pair\_style airebo/omp command -============================== +pair_style airebo/omp command +============================= -pair\_style airebo/morse command -================================ +pair_style airebo/morse command +=============================== -pair\_style airebo/morse/intel command -====================================== +pair_style airebo/morse/intel command +===================================== -pair\_style airebo/morse/omp command -==================================== +pair_style airebo/morse/omp command +=================================== -pair\_style rebo command -======================== +pair_style rebo command +======================= -pair\_style rebo/intel command -============================== +pair_style rebo/intel command +============================= -pair\_style rebo/omp command -============================ +pair_style rebo/omp command +=========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style style cutoff LJ_flag TORSION_flag cutoff_min * style = *airebo* or *airebo/morse* or *rebo* -* cutoff = LJ or Morse cutoff (sigma scale factor) (AIREBO and AIREBO-M only) +* cutoff = LJ or Morse cutoff (:math:`\sigma` scale factor) (AIREBO and AIREBO-M only) * LJ\_flag = 0/1 to turn off/on the LJ or Morse term (AIREBO and AIREBO-M only, optional) * TORSION\_flag = 0/1 to turn off/on the torsion term (AIREBO and AIREBO-M only, optional) -* cutoff\_min = Start of the transition region of cutoff (sigma scale factor) (AIREBO and AIREBO-M only, optional) +* cutoff\_min = Start of the transition region of cutoff (:math:`\sigma` scale factor) (AIREBO and AIREBO-M only, optional) Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style airebo 3.0 pair_style airebo 2.5 1 0 - pair_coeff \* \* ../potentials/CH.airebo H C + pair_coeff * * ../potentials/CH.airebo H C pair_style airebo/morse 3.0 - pair_coeff \* \* ../potentials/CH.airebo-m H C + pair_coeff * * ../potentials/CH.airebo-m H C pair_style rebo - pair_coeff \* \* ../potentials/CH.rebo H C + pair_coeff * * ../potentials/CH.rebo H C Description """"""""""" @@ -82,8 +82,11 @@ with a few slightly different parameters The AIREBO potential consists of three terms: -.. image:: Eqs/pair_airebo.jpg - :align: center +.. math:: + + E & = \frac{1}{2} \sum_i \sum_{j \neq i} + \left[ E^{\text{REBO}}_{ij} + E^{\text{LJ}}_{ij} + + \sum_{k \neq i,j} \sum_{l \neq i,j,k} E^{\text{TORSION}}_{kijl} \right] \\ By default, all three terms are included. For the *airebo* style, if the first two optional flag arguments to the pair\_style command are @@ -91,73 +94,73 @@ included, the LJ and torsional terms can be turned off. Note that both or neither of the flags must be included. If both of the LJ an torsional terms are turned off, it becomes the 2nd-generation REBO potential, with a small caveat on the spline fitting procedure -mentioned below. This can be specified directly as pair\_style *rebo* +mentioned below. This can be specified directly as pair_style *rebo* with no additional arguments. The detailed formulas for this potential are given in :ref:`(Stuart) `; here we provide only a brief description. -The E\_REBO term has the same functional form as the hydrocarbon REBO +The :math:`E^{\text{REBO}}` term has the same functional form as the hydrocarbon REBO potential developed in :ref:`(Brenner) `. The coefficients for -E\_REBO in AIREBO are essentially the same as Brenner's potential, but +:math:`E^{\text{REBO}}` in AIREBO are essentially the same as Brenner's potential, but a few fitted spline values are slightly different. For most cases the -E\_REBO term in AIREBO will produce the same energies, forces and +:math:`E^{\text{REBO}}` term in AIREBO will produce the same energies, forces and statistical averages as the original REBO potential from which it was -derived. The E\_REBO term in the AIREBO potential gives the model its +derived. The :math:`E^{\text{REBO}}` term in the AIREBO potential gives the model its reactive capabilities and only describes short-ranged C-C, C-H and H-H -interactions (r < 2 Angstroms). These interactions have strong +interactions (:math:`r < 2` Angstroms). These interactions have strong coordination-dependence through a bond order parameter, which adjusts the attraction between the I,J atoms based on the position of other nearby atoms and thus has 3- and 4-body dependence. -The E\_LJ term adds longer-ranged interactions (2 < r < cutoff) using a +The :math:`E^{\text{LJ}}` term adds longer-ranged interactions (:math:`2 < r < \text{cutoff}`) using a form similar to the standard :doc:`Lennard Jones potential `. -The E\_LJ term in AIREBO contains a series of switching functions so -that the short-ranged LJ repulsion (1/r\^12) does not interfere with -the energetics captured by the E\_REBO term. The extent of the E\_LJ -interactions is determined by the *cutoff* argument to the pair\_style +The :math:`E^{\text{LJ}}` term in AIREBO contains a series of switching functions so +that the short-ranged LJ repulsion (:math:`1/r^{12}`) does not interfere with +the energetics captured by the :math:`E^{\text{REBO}}` term. The extent of the :math:`E^{\text{LJ}}` +interactions is determined by the *cutoff* argument to the pair_style command which is a scale factor. For each type pair (C-C, C-H, H-H) the cutoff is obtained by multiplying the scale factor by the sigma value defined in the potential file for that type pair. In the -standard AIREBO potential, sigma\_CC = 3.4 Angstroms, so with a scale -factor of 3.0 (the argument in pair\_style), the resulting E\_LJ cutoff +standard AIREBO potential, :math:`\sigma_{CC} = 3.4` Angstroms, so with a scale +factor of 3.0 (the argument in pair_style), the resulting :math:`E^{\text{LJ}}` cutoff would be 10.2 Angstroms. By default, the longer-ranged interaction is smoothly switched off -between 2.16 and 3.0 sigma. By specifying *cutoff\_min* in addition +between 2.16 and 3.0 :math:`\sigma`. By specifying *cutoff\_min* in addition to *cutoff*\ , the switching can be configured to take place between *cutoff\_min* and *cutoff*\ . *cutoff\_min* can only be specified if all optional arguments are given. -The E\_TORSION term is an explicit 4-body potential that describes +The :math:`E^{\text{TORSION}}` term is an explicit 4-body potential that describes various dihedral angle preferences in hydrocarbon configurations. ---------- -Only a single pair\_coeff command is used with the *airebo*\ , *airebo* +Only a single pair_coeff command is used with the *airebo*\ , *airebo* or *rebo* style which specifies an AIREBO, REBO, or AIREBO-M potential file with parameters for C and H. Note that as of LAMMPS version 15 May 2019 the *rebo* style in LAMMPS uses its own potential file (CH.rebo). These are mapped to LAMMPS atom types by specifying -N additional arguments after the filename in the pair\_coeff command, +N additional arguments after the filename in the pair_coeff command, where N is the number of LAMMPS atom types: * filename -* N element names = mapping of AIREBO elements to atom types +* :math:`N` element names = mapping of AIREBO elements to atom types See the :doc:`pair_coeff ` doc page for alternate ways to specify the path for the potential file. As an example, if your LAMMPS simulation has 4 atom types and you want the 1st 3 to be C, and the 4th to be H, you would use the following -pair\_coeff command: +pair_coeff command: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* CH.airebo C C C H + pair_coeff * * CH.airebo C C C H The 1st 2 arguments must be \* \* so as to span all LAMMPS atom types. The first three C arguments map LAMMPS atom types 1,2,3 to the C @@ -178,21 +181,21 @@ listed in the CH.airebo-m file to agree with the :ref:`(O'Connor) ` paper. Thus the parameters are specific to this potential and the way it was fit, so modifying the file should be done cautiously. The AIREBO-M Morse potentials were parameterized using a cutoff of -3.0 (sigma). Modifying this cutoff may impact simulation accuracy. +3.0 (:math:`\sigma`). Modifying this cutoff may impact simulation accuracy. This pair style tallies a breakdown of the total AIREBO potential energy into sub-categories, which can be accessed via the :doc:`compute pair ` command as a vector of values of length 3. The 3 values correspond to the following sub-categories: -1. *E\_REBO* = REBO energy -2. *E\_LJ* = Lennard-Jones energy -3. *E\_TORSION* = Torsion energy +1. :math:`E_{\text{REBO}}` = REBO energy +2. :math:`E_{\text{LJ}}` = Lennard-Jones energy +3. :math:`E_{\text{TORSION}}` = Torsion energy To print these quantities to the log file (with descriptive column headings) the following commands could be included in an input script: -.. parsed-literal:: +.. code-block:: LAMMPS compute 0 all pair airebo variable REBO equal c_0[1] @@ -232,12 +235,12 @@ These pair styles do not support the :doc:`pair_modify ` mix, shift, table, and tail options. These pair styles do not write their information to :doc:`binary restart files `, since it is stored in potential files. Thus, you -need to re-specify the pair\_style and pair\_coeff commands in an input +need to re-specify the pair_style and pair_coeff commands in an input script that reads a restart file. These pair styles can only be used via the *pair* keyword of the :doc:`run_style respa ` command. They do not support the -*inner*\ , *middle*\ , *outer* keywords. +*inner* , *middle*, *outer* keywords. Restrictions """""""""""" diff --git a/doc/src/pair_atm.rst b/doc/src/pair_atm.rst index 6118b0943f..c8c4edeb54 100644 --- a/doc/src/pair_atm.rst +++ b/doc/src/pair_atm.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style atm +.. index:: pair_style atm -pair\_style atm command -======================= +pair_style atm command +====================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style atm cutoff cutoff_triple @@ -18,13 +18,13 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style atm 4.5 2.5 - pair_coeff \* \* \* 0.072 + pair_coeff * * * 0.072 pair_style hybrid/overlay lj/cut 6.5 atm 4.5 2.5 - pair_coeff \* \* lj/cut 1.0 1.0 + pair_coeff * * lj/cut 1.0 1.0 pair_coeff 1 1 atm 1 0.064 pair_coeff 1 1 atm 2 0.080 pair_coeff 1 2 atm 2 0.100 @@ -36,91 +36,95 @@ Description The *atm* style computes a 3-body :ref:`Axilrod-Teller-Muto ` potential for the energy E of a system of atoms as -.. image:: Eqs/pair_atm.jpg - :align: center +.. math:: + + E & = \nu\frac{1+3\cos\gamma_1\cos\gamma_2\cos\gamma_3}{r_{12}^3r_{23}^3r_{31}^3} \\ + -where nu is the three-body interaction strength. The distances -between pairs of atoms r12, r23, r31 and the angles gamma1, gamma2, -gamma3 are as shown in this diagram: +where :math:`\nu` is the three-body interaction strength. The distances +between pairs of atoms :math:`r_{12}`, :math:`r_{23}`, :math:`r_{31}` and the angles :math:`\gamma_1`, :math:`\gamma_2`, +:math:`\gamma_3` are as shown in this diagram: .. image:: JPG/pair_atm_dia.jpg :align: center -Note that for the interaction between a triplet of atoms I,J,K, there +Note that for the interaction between a triplet of atoms :math:`I,J,K`, there is no "central" atom. The interaction is symmetric with respect to -permutation of the three atoms. Thus the nu value is -the same for all those permutations of the atom types of I,J,K +permutation of the three atoms. Thus the :math:`\nu` value is +the same for all those permutations of the atom types of :math:`I,J,K` and needs to be specified only once, as discussed below. The *atm* potential is typically used in combination with a two-body potential using the :doc:`pair_style hybrid/overlay ` command as in the example above. -The potential for a triplet of atom is calculated only if all 3 -distances r12, r23, r31 between the 3 atoms satisfy rIJ < cutoff. -In addition, the product of the 3 distances r12\*r23\*r31 < -cutoff\_triple\^3 is required, which excludes from calculation the -triplets with small contribution to the interaction. +The potential for a triplet of atom is calculated only if all 3 distances +:math:`r_{12}`, :math:`r_{23}`, :math:`r_{31}` between the 3 atoms satisfy +:math:`r_{IJ} < \text{cutoff}`. In addition, the product of the 3 distances +:math:`r_{12} r_{23} r_{31}` < cutoff_triple :math:`^3` is required, which +excludes from calculation the triplets with small contribution to the +interaction. The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above, or in the restart files read by the :doc:`read_restart ` commands: -* K = atom type of the third atom (1 to Ntypes) -* nu = prefactor (energy/distance\^9 units) +* :math:`K` = atom type of the third atom (1 to :math:`N_{\text{types}}`) +* :math:`\nu` = prefactor (energy/distance\^9 units) -K can be specified in one of two ways. An explicit numeric value can -be used, as in the 2nd example above. J <= K is required. LAMMPS -sets the coefficients for the other 5 symmetric interactions to the -same values. E.g. if I = 1, J = 2, K = 3, then these 6 values are set -to the specified nu: nu123, nu132, nu213, nu231, nu312, nu321. This -enforces the symmetry discussed above. +:math:`K` can be specified in one of two ways. An explicit numeric value can +be used, as in the 2nd example above. :math:`J \leq K` is required. LAMMPS +sets the coefficients for the other 5 symmetric interactions to the same +values. E.g. if :math:`I = 1`, :math:`J = 2`, :math:`K = 3`, then these 6 +values are set to the specified :math:`\nu`: :math:`\nu_{123}`, +:math:`\nu_{132}`, :math:`\nu_{213}`, :math:`\nu_{231}`, :math:`\nu_{312}`, +:math:`\nu_{321}`. This enforces the symmetry discussed above. A wildcard asterisk can be used for K to set the coefficients for multiple triplets of atom types. This takes the form "\*" or "\*n" or -"n\*" or "m\*n". If N = the number of atom types, then an asterisk with -no numeric values means all types from 1 to N. A leading asterisk -means all types from 1 to n (inclusive). A trailing asterisk means -all types from n to N (inclusive). A middle asterisk means all types -from m to n (inclusive). Note that only type triplets with J <= K are -considered; if asterisks imply type triplets where K < J, they are +"n\*" or "m\*n". If :math:`N` equals the number of atom types, then an asterisk with +no numeric values means all types from 1 to :math:`N`. A leading asterisk +means all types from 1 to :math:`n` (inclusive). A trailing asterisk means +all types from :math:`n` to :math:`N` (inclusive). A middle asterisk means all types +from :math:`m` to :math:`n` (inclusive). Note that only type triplets with :math:`J \leq K` are +considered; if asterisks imply type triplets where :math:`K < J`, they are ignored. -Note that a pair\_coeff command can override a previous setting for the -same I,J,K triplet. For example, these commands set nu for all I,J.K -triplets, then overwrite nu for just the I,J,K = 2,3,4 triplet: +Note that a pair_coeff command can override a previous setting for the +same :math:`I,J,K` triplet. For example, these commands set :math:`\nu` for all :math:`I,J.K` +triplets, then overwrite nu for just the :math:`I,J,K = 2,3,4` triplet: -.. parsed-literal:: +.. code-block:: LAMMPS - pair_coeff \* \* \* 0.25 + pair_coeff * * * 0.25 pair_coeff 2 3 4 0.1 Note that for a simulation with a single atom type, only a single entry is required, e.g. -.. parsed-literal:: +.. code-block:: LAMMPS pair_coeff 1 1 1 0.25 -For a simulation with two atom types, four pair\_coeff commands will +For a simulation with two atom types, four pair_coeff commands will specify all possible nu values: -.. parsed-literal:: +.. code-block:: LAMMPS pair_coeff 1 1 1 nu1 pair_coeff 1 1 2 nu2 pair_coeff 1 2 2 nu3 pair_coeff 2 2 2 nu4 -For a simulation with three atom types, ten pair\_coeff commands will +For a simulation with three atom types, ten pair_coeff commands will specify all possible nu values: -.. parsed-literal:: +.. code-block:: LAMMPS pair_coeff 1 1 1 nu1 pair_coeff 1 1 2 nu2 @@ -133,12 +137,12 @@ specify all possible nu values: pair_coeff 2 3 3 nu9 pair_coeff 3 3 3 nu10 -By default the nu value for all triplets is set to 0.0. Thus it is -not required to provide pair\_coeff commands that enumerate triplet -interactions for all K types. If some I,J,K combination is not +By default the :math:`\nu` value for all triplets is set to 0.0. Thus it is +not required to provide pair_coeff commands that enumerate triplet +interactions for all :math:`K` types. If some :math:`I,J,K` combination is not specified, then there will be no 3-body ATM interactions for that combination and all its permutations. However, as with all pair -styles, it is required to specify a pair\_coeff command for all I,J +styles, it is required to specify a pair_coeff command for all :math:`I,J` combinations, else an error will result. @@ -150,16 +154,16 @@ combinations, else an error will result. This pair styles do not support the :doc:`pair_modify ` mix, shift, table, and tail options. -This pair style writes its information to :doc:`binary restart files `, so pair\_style and pair\_coeff commands do not need -to be specified in an input script that reads a restart file. -However, if the *atm* potential is used in combination with other -potentials using the :doc:`pair_style hybrid/overlay ` -command then pair\_coeff commands need to be re-specified -in the restart input script. +This pair style writes its information to :doc:`binary restart files +`, so pair_style and pair_coeff commands do not need to be specified +in an input script that reads a restart file. However, if the *atm* potential +is used in combination with other potentials using the :doc:`pair_style +hybrid/overlay ` command then pair_coeff commands need to be +re-specified in the restart input script. This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the -*inner*\ , *middle*\ , *outer* keywords. +*inner* , *middle* , *outer* keywords. ---------- diff --git a/doc/src/pair_beck.rst b/doc/src/pair_beck.rst index 6a407e11a9..88abfe9798 100644 --- a/doc/src/pair_beck.rst +++ b/doc/src/pair_beck.rst @@ -1,19 +1,19 @@ -.. index:: pair\_style beck +.. index:: pair_style beck -pair\_style beck command -======================== +pair_style beck command +======================= -pair\_style beck/gpu command -============================ +pair_style beck/gpu command +=========================== -pair\_style beck/omp command -============================ +pair_style beck/omp command +=========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style beck Rc @@ -23,10 +23,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style beck 8.0 - pair_coeff \* \* 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 + pair_coeff * * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 pair_coeff 1 1 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 6.0 Description @@ -36,8 +36,10 @@ Style *beck* computes interactions based on the potential by :ref:`(Beck) `, originally designed for simulation of Helium. It includes truncation at a cutoff distance Rc. -.. image:: Eqs/pair_beck.jpg - :align: center +.. math:: + + E(r) &= A \exp\left[-\alpha r - \beta r^6\right] - \frac{B}{\left(r^2+a^2\right)^3} \left(1+\frac{2.709+3a^2}{r^2+a^2}\right) \qquad r < R_c \\ + The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples @@ -45,15 +47,15 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands. -* A (energy units) -* B (energy-distance\^6 units) -* a (distance units) -* alpha (1/distance units) -* beta (1/distance\^6 units) +* :math:`A` (energy units) +* :math:`B` (energy-distance\^6 units) +* :math:`a` (distance units) +* :math:`\alpha` (1/distance units) +* :math:`\beta` (1/distance\^6 units) * cutoff (distance units) The last coefficient is optional. If not specified, the global cutoff -Rc is used. +:math:`R_c` is used. ---------- @@ -108,7 +110,7 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/pair_body_nparticle.rst b/doc/src/pair_body_nparticle.rst index 1214890070..edfd4f3ab2 100644 --- a/doc/src/pair_body_nparticle.rst +++ b/doc/src/pair_body_nparticle.rst @@ -1,13 +1,13 @@ -.. index:: pair\_style body/nparticle +.. index:: pair_style body/nparticle -pair\_style body/nparticle command -================================== +pair_style body/nparticle command +================================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style body/nparticle cutoff @@ -17,10 +17,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style body/nparticle 3.0 - pair_coeff \* \* 1.0 1.0 + pair_coeff * * 1.0 1.0 pair_coeff 1 1 1.0 1.5 2.5 Description @@ -67,11 +67,15 @@ The interaction between two sub-particles, or a sub-particle and point particle, or between two point particles is computed as a Lennard-Jones interaction, using the standard formula -.. image:: Eqs/pair_lj.jpg - :align: center +.. math:: -where Rc is the cutoff. As explained above, an interaction involving -one or two body sub-particles may be computed even for r > Rc. + E & = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < R_c \\ + + +where :math:`R_c` is the cutoff. As explained above, an interaction involving +one or two body sub-particles may be computed even for :math:`r > R_c`. For style *body*\ , the following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in @@ -79,8 +83,8 @@ the examples above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * cutoff (distance units) The last coefficient is optional. If not specified, the global cutoff @@ -94,7 +98,7 @@ is used. For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distance for all of this pair style can be mixed. The -default mix value is *geometric*\ . See the "pair\_modify" command for +default mix value is *geometric*\ . See the :doc:`pair_modify ` command for details. This pair style does not support the :doc:`pair_modify ` diff --git a/doc/src/pair_body_rounded_polygon.rst b/doc/src/pair_body_rounded_polygon.rst index 9a042b5b5a..652c618d4a 100644 --- a/doc/src/pair_body_rounded_polygon.rst +++ b/doc/src/pair_body_rounded_polygon.rst @@ -1,16 +1,19 @@ -.. index:: pair\_style body/rounded/polygon +.. index:: pair_style body/rounded/polygon -pair\_style body/rounded/polygon command -======================================== +pair_style body/rounded/polygon command +======================================= Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style body/rounded/polygon c_n c_t mu delta_ua cutoff + +.. parsed-literal:: + c_n = normal damping coefficient c_t = tangential damping coefficient mu = normal friction coefficient during gross sliding @@ -21,10 +24,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style body/rounded/polygon 20.0 5.0 0.0 1.0 0.5 - pair_coeff \* \* 100.0 1.0 + pair_coeff * * 100.0 1.0 pair_coeff 1 1 100.0 1.0 Description @@ -33,7 +36,8 @@ Description Style *body/rounded/polygon* is for use with 2d models of body particles of style *rounded/polygon*\ . It calculates pairwise body/body interactions which can include body particles modeled as -1-vertex circular disks with a specified diameter. See the :doc:`Howto body ` doc page for more details on using body +1-vertex circular disks with a specified diameter. See the +:doc:`Howto body ` doc page for more details on using body rounded/polygon particles. This pairwise interaction between rounded polygons is described in @@ -54,34 +58,44 @@ their respective rounded surfaces, not by the separation of the vertices and edges themselves. This means that the specified cutoff in the pair\_style command is the -cutoff distance, r\_c, for the surface separation, \delta\_n (see figure +cutoff distance, :math:`r_c`, for the surface separation, :math:`\delta_n` (see figure below). This is the distance at which two particles no longer -interact. If r\_c is specified as 0.0, then it is a contact-only +interact. If :math:`r_c` is specified as 0.0, then it is a contact-only interaction. I.e. the two particles must overlap in order to exert a -repulsive force on each other. If r\_c > 0.0, then the force between +repulsive force on each other. If :math:`r_c > 0.0`, then the force between two particles will be attractive for surface separations from 0 to -r\_c, and repulsive once the particles overlap. +:math:`r_c`, and repulsive once the particles overlap. Note that unlike for other pair styles, the specified cutoff is not the distance between the centers of two particles at which they stop interacting. This center-to-center distance depends on the shape and size of the two particles and their relative orientation. LAMMPS takes that into account when computing the surface separation distance -and applying the r\_c cutoff. +and applying the :math:`r_c` cutoff. The forces between vertex-vertex, vertex-edge, and edge-edge overlaps are given by: -.. image:: Eqs/pair_body_rounded.jpg - :align: center +.. math:: + + F_n &= \begin{cases} + k_n \delta_n - c_n v_n & \delta_n \le 0 \\ + -k_{na} \delta_n - c_n v_n & 0 < \delta_n \le r_c \\ + 0 & \delta_n > r_c \\ + \end{cases} \\ + F_t &= \begin{cases} + \mu k_n \delta_n - c_t v_t & \delta_n \le 0 \\ + 0 & \delta_n > 0 + \end{cases} .. image:: JPG/pair_body_rounded.jpg :align: center -Note that F\_n and F\_t are functions of the surface separation \delta\_n -= d - (R\_i + R\_j). In this model, when (R\_i + R\_j) < d < (R\_i + R\_j) -+ r\_c, that is, 0 < \delta\_n < r\_c, the cohesive region of the two -surfaces overlap and the two surfaces are attractive to each other. +Note that :math:`F_n` and :math:`F_t` are functions of the surface separation +:math:`\delta_n = d - (R_i + R_j)`. In this model, when +:math:`(R_i + R_j) < d < (R_i + R_j) + r_c`, that is, :math:`0 < \delta_n < r_c`, +the cohesive region of the two surfaces overlap and the two surfaces are +attractive to each other. In :ref:`Fraige `, the tangential friction force between two particles that are in contact is modeled differently prior to gross @@ -98,12 +112,12 @@ The following coefficients must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the examples above, or in the data file read by the :doc:`read_data ` command: -* k\_n (energy/distance\^2 units) -* k\_na (energy/distance\^2 units) +* :math:`k_n` (energy/distance\^2 units) +* :math:`k_{na}` (energy/distance\^2 units) -Effectively, k\_n and k\_na are the slopes of the red lines in the plot -above for force versus surface separation, for \delta\_n < 0 and 0 < -\delta\_n < r\_c respectively. +Effectively, :math:`k_n` and :math:`k_{na}` are the slopes of the red lines in the plot +above for force versus surface separation, for :math:`\delta_n < 0` and +:math:`0 < \delta_n < r_c` respectively. **Mixing, shift, table, tail correction, restart, rRESPA info**\ : @@ -120,7 +134,6 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" - These pair styles are part of the BODY package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. diff --git a/doc/src/pair_body_rounded_polyhedron.rst b/doc/src/pair_body_rounded_polyhedron.rst index 23623a640e..20dbbafb13 100644 --- a/doc/src/pair_body_rounded_polyhedron.rst +++ b/doc/src/pair_body_rounded_polyhedron.rst @@ -1,16 +1,18 @@ -.. index:: pair\_style body/rounded/polyhedron +.. index:: pair_style body/rounded/polyhedron -pair\_style body/rounded/polyhedron command -=========================================== +pair_style body/rounded/polyhedron command +========================================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style body/rounded/polyhedron c_n c_t mu delta_ua cutoff +.. parsed-literal:: + c_n = normal damping coefficient c_t = tangential damping coefficient mu = normal friction coefficient during gross sliding @@ -21,10 +23,10 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS pair_style body/rounded/polyhedron 20.0 5.0 0.0 1.0 0.5 - pair_coeff \* \* 100.0 1.0 + pair_coeff * * 100.0 1.0 pair_coeff 1 1 100.0 1.0 Description @@ -33,7 +35,8 @@ Description Style *body/rounded/polygon* is for use with 3d models of body particles of style *rounded/polyhedron*\ . It calculates pairwise body/body interactions which can include body particles modeled as -1-vertex spheres with a specified diameter. See the :doc:`Howto body ` doc page for more details on using body +1-vertex spheres with a specified diameter. See the +:doc:`Howto body ` doc page for more details on using body rounded/polyhedron particles. This pairwise interaction between the rounded polyhedra is described @@ -54,26 +57,35 @@ separation of their respective rounded surfaces, not by the separation of the vertices, edges, and faces themselves. This means that the specified cutoff in the pair\_style command is the -cutoff distance, r\_c, for the surface separation, \delta\_n (see figure +cutoff distance, :math:`r_c`, for the surface separation, :math:`\delta_n` (see figure below). This is the distance at which two particles no longer -interact. If r\_c is specified as 0.0, then it is a contact-only +interact. If :math:`r_c` is specified as 0.0, then it is a contact-only interaction. I.e. the two particles must overlap in order to exert a -repulsive force on each other. If r\_c > 0.0, then the force between +repulsive force on each other. If :math:`r_c > 0.0`, then the force between two particles will be attractive for surface separations from 0 to -r\_c, and repulsive once the particles overlap. +:math:`r_c`, and repulsive once the particles overlap. Note that unlike for other pair styles, the specified cutoff is not the distance between the centers of two particles at which they stop interacting. This center-to-center distance depends on the shape and size of the two particles and their relative orientation. LAMMPS takes that into account when computing the surface separation distance -and applying the r\_c cutoff. +and applying the :math:`r_c` cutoff. The forces between vertex-vertex, vertex-edge, vertex-face, edge-edge, and edge-face overlaps are given by: -.. image:: Eqs/pair_body_rounded.jpg - :align: center +.. math:: + + F_n &= \begin{cases} + k_n \delta_n - c_n v_n, & \delta_n \le 0 \\ + -k_{na} \delta_n - c_n v_n & 0 < \delta_n \le r_c \\ + 0 & \delta_n > r_c \\ + \end{cases} \\ + F_t &= \begin{cases} + \mu k_n \delta_n - c_t v_t & \delta_n \le 0 \\ + 0 & \delta_n > 0 + \end{cases} .. image:: JPG/pair_body_rounded.jpg :align: center @@ -93,20 +105,21 @@ The following coefficients must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the examples above, or in the data file read by the :doc:`read_data ` command: -* k\_n (energy/distance\^2 units) -* k\_na (energy/distance\^2 units) +* :math:`k_n` (energy/distance\^2 units) +* :math:`k_{na}` (energy/distance\^2 units) -Effectively, k\_n and k\_na are the slopes of the red lines in the plot -above for force versus surface separation, for \delta\_n < 0 and 0 < -\delta\_n < r\_c respectively. +Effectively, :math:`k_n` and :math:`k_{na}` are the slopes of the red lines in the plot +above for force versus surface separation, for :math:`\delta_n` < 0 and +:math:`0 < \delta_n < r_c` respectively. **Mixing, shift, table, tail correction, restart, rRESPA info**\ : This pair style does not support the :doc:`pair_modify ` mix, shift, table, and tail options. -This pair style does not write its information to :doc:`binary restart files `. Thus, you need to re-specify the pair\_style and -pair\_coeff commands in an input script that reads a restart file. +This pair style does not write its information to :doc:`binary restart files `. +Thus, you need to re-specify the pair\_style and pair\_coeff +commands in an input script that reads a restart file. This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the diff --git a/doc/src/pair_fep_soft.rst b/doc/src/pair_fep_soft.rst index 20bd84a567..263b52cacf 100644 --- a/doc/src/pair_fep_soft.rst +++ b/doc/src/pair_fep_soft.rst @@ -187,8 +187,14 @@ are suited for "alchemical" free energy calculations using the :doc:`fix adapt/f The *lj/cut/soft* style and related sub-styles compute the 12-6 Lennard-Jones and Coulomb potentials modified by a soft core, with the functional form -.. image:: Eqs/pair_lj_soft.jpg - :align: center +.. math:: + + E = \lambda^n 4 \epsilon \left\{ + \frac{1}{ \left[ \alpha_{\mathrm{LJ}} (1-\lambda)^2 + + \left( \displaystyle\frac{r}{\sigma} \right)^6 \right]^2 } - + \frac{1}{ \alpha_{\mathrm{LJ}} (1-\lambda)^2 + + \left( \displaystyle\frac{r}{\sigma} \right)^6 } + \right\} \qquad r < r_c The *lj/class2/soft* style is a 9-6 potential with the exponent of the denominator of the first term in brackets taking the value 1.5 instead of 2 @@ -197,25 +203,30 @@ denominator of the first term in brackets taking the value 1.5 instead of 2 Coulomb interactions can also be damped with a soft core at short distance, -.. image:: Eqs/pair_coul_soft.jpg - :align: center +.. math:: + + E = \lambda^n \frac{ C q_i q_j}{\epsilon \left[ \alpha_{\mathrm{C}} + (1-\lambda)^2 + r^2 \right]^{1/2}} \qquad r < r_c -In the Coulomb part C is an energy-conversion constant, q\_i and q\_j -are the charges on the 2 atoms, and epsilon is the dielectric constant -which can be set by the :doc:`dielectric ` command. +In the Coulomb part :math:`C` is an energy-conversion constant, :math:`q_i` and +:math:`q_j` are the charges on the 2 atoms, and epsilon is the dielectric +constant which can be set by the :doc:`dielectric ` command. -The coefficient lambda is an activation parameter. When lambda = 1 the pair -potential is identical to a Lennard-Jones term or a Coulomb term or a -combination of both. When lambda = 0 the interactions are deactivated. The -transition between these two extrema is smoothed by a soft repulsive core in -order to avoid singularities in potential energy and forces when sites are -created or annihilated and can overlap :ref:`(Beutler) `. +The coefficient lambda is an activation parameter. When :math:`\lambda = 1` the +pair potential is identical to a Lennard-Jones term or a Coulomb term or a +combination of both. When :math:`\lambda = 0` the interactions are +deactivated. The transition between these two extrema is smoothed by a soft +repulsive core in order to avoid singularities in potential energy and forces +when sites are created or annihilated and can overlap :ref:`(Beutler) +`. -The parameters n, alpha\_LJ and alpha\_C are set in the -:doc:`pair_style ` command, before the cutoffs. Usual choices for the -exponent are n = 2 or n = 1. For the remaining coefficients alpha\_LJ = 0.5 and -alpha\_C = 10 Angstrom\^2 are appropriate choices. Plots of the 12/6 LJ and -Coulomb terms are shown below, for lambda ranging from 1 to 0 every 0.1. +The parameters :math:`n`, :math:`\alpha_\mathrm{LJ}` and +:math:`\alpha_\mathrm{C}` are set in the :doc:`pair_style ` command, +before the cutoffs. Usual choices for the exponent are :math:`n = 2` or +:math:`n = 1`. For the remaining coefficients :math:`\alpha_\mathrm{LJ} = 0.5` +and :math:`\alpha_\mathrm{C} = 10~\text{A}^2` are appropriate choices. Plots of +the 12-6 LJ and Coulomb terms are shown below, for lambda ranging from 1 to 0 +every 0.1. .. image:: JPG/lj_soft.jpg .. image:: JPG/coul_soft.jpg @@ -225,12 +236,12 @@ For the *lj/cut/coul/cut/soft* or *lj/cut/coul/long/soft* pair styles, as well as for the equivalent *class2* versions, the following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above, or in the data file or restart files read by -the :doc:`read_data ` or :doc:`read_restart ` commands, or -by mixing as described below: +the :doc:`read_data ` or :doc:`read_restart ` commands, +or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) -* lambda (activation parameter, between 0 and 1) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* :math:`\lambda` (activation parameter, between 0 and 1) * cutoff1 (distance units) * cutoff2 (distance units) @@ -245,61 +256,62 @@ since it has no Coulombic terms. For the *coul/cut/soft* and specified. Style *lj/cut/tip4p/long/soft* implements a soft-core version of the TIP4P water -model. The usage of the TIP4P pair style is documented in the -:doc:`pair_lj ` styles. In the soft version the parameters n, alpha\_LJ -and alpha\_C are set in the :doc:`pair_style ` command, after the -specific parameters of the TIP4P water model and before the cutoffs. The -activation parameter lambda is supplied as an argument of the -:doc:`pair_coeff ` command, after epsilon and sigma and before the -optional cutoffs. +model. The usage of the TIP4P pair style is documented in the :doc:`pair_lj +` styles. In the soft version the parameters :math:`n`, +:math:`\alpha_\mathrm{LJ}` and :math:`\alpha_\mathrm {C}` are set in the +:doc:`pair_style ` command, after the specific parameters of the +TIP4P water model and before the cutoffs. The activation parameter lambda is +supplied as an argument of the :doc:`pair_coeff ` command, after +epsilon and sigma and before the optional cutoffs. Style *lj/charmm/coul/long/soft* implements a soft-core version of the modified -12-6 LJ potential used in CHARMM and documented in the -:doc:`pair_style lj/charmm/coul/long ` style. In the soft version the parameters n, -alpha\_LJ and alpha\_C are set in the :doc:`pair_style ` command, before -the global cutoffs. The activation parameter lambda is introduced as an argument -of the :doc:`pair_coeff ` command, after epsilon and sigma and -before the optional eps14 and sigma14. +12-6 LJ potential used in CHARMM and documented in the :doc:`pair_style +lj/charmm/coul/long ` style. In the soft version the parameters +:math:`n`, :math:`\alpha_\mathrm{LJ}` and :math:`\alpha_\mathrm{C}` are set in +the :doc:`pair_style ` command, before the global cutoffs. The +activation parameter lambda is introduced as an argument of the :doc:`pair_coeff +` command, after :math:`\epsilon` and :math:`\sigma` and before the +optional eps14 and sigma14. Style *lj/class2/soft* implements a soft-core version of the 9-6 potential in -:doc:`pair_style lj/class2 `. In the soft version the parameters n, alpha\_LJ -and alpha\_C are set in the :doc:`pair_style ` command, before the -global cutoffs. The activation parameter lambda is introduced as an argument of -the the :doc:`pair_coeff ` command, after epsilon and sigma and before -the optional cutoffs. - -The *coul/cut/soft*\ , *coul/long/soft* and *tip4p/long/soft* sub-styles -are designed to be combined with other pair potentials via the -:doc:`pair_style hybrid/overlay ` command. This is because -they have no repulsive core. Hence, if used by themselves, there will -be no repulsion to keep two oppositely charged particles from -overlapping each other. In this case, if lambda = 1, a singularity may -occur. These sub-styles are suitable to represent charges embedded in -the Lennard-Jones radius of another site (for example hydrogen atoms -in several water models). +:doc:`pair_style lj/class2 `. In the soft version the parameters +:math:`n`, :math:`\alpha_\mathrm{LJ}` and :math:`\alpha_\mathrm{C}` are set in the +:doc:`pair_style ` command, before the global cutoffs. The +activation parameter lambda is introduced as an argument of the the +:doc:`pair_coeff ` command, after :math:`\epsilon` and +:math:`\sigma` and before the optional cutoffs. + +The *coul/cut/soft*\ , *coul/long/soft* and *tip4p/long/soft* sub-styles are +designed to be combined with other pair potentials via the :doc:`pair_style +hybrid/overlay ` command. This is because they have no repulsive +core. Hence, if used by themselves, there will be no repulsion to keep two +oppositely charged particles from overlapping each other. In this case, if +:math:`\lambda = 1`, a singularity may occur. These sub-styles are suitable to +represent charges embedded in the Lennard-Jones radius of another site (for +example hydrogen atoms in several water models). .. note:: - When using the soft-core Coulomb potentials with long-range - solvers (\ *coul/long/soft*\ , *lj/cut/coul/long/soft*\ , etc.) in a free - energy calculation in which sites holding electrostatic charges are - being created or annihilated (using :doc:`fix adapt/fep ` - and :doc:`compute fep `) it is important to adapt both the - lambda activation parameter (from 0 to 1, or the reverse) and the - value of the charge (from 0 to its final value, or the reverse). This - ensures that long-range electrostatic terms (kspace) are correct. It - is not necessary to use soft-core Coulomb potentials if the van der - Waals site is present during the free-energy route, thus avoiding - overlap of the charges. Examples are provided in the LAMMPS source - directory tree, under examples/USER/fep. + When using the soft-core Coulomb potentials with long-range solvers (\ + *coul/long/soft*\ , *lj/cut/coul/long/soft*\ , etc.) in a free energy + calculation in which sites holding electrostatic charges are being created or + annihilated (using :doc:`fix adapt/fep ` and :doc:`compute fep + `) it is important to adapt both the :math:`\lambda` activation + parameter (from 0 to 1, or the reverse) and the value of the charge (from 0 + to its final value, or the reverse). This ensures that long-range + electrostatic terms (kspace) are correct. It is not necessary to use + soft-core Coulomb potentials if the van der Waals site is present during the + free-energy route, thus avoiding overlap of the charges. Examples are + provided in the LAMMPS source directory tree, under examples/USER/fep. .. note:: - To avoid division by zero do not set sigma = 0 in the *lj/cut/soft* and - related styles; use the lambda parameter instead to activate/deactivate - interactions, or use epsilon = 0 and sigma = 1. Alternatively, when sites do not - interact though the Lennard-Jones term the *coul/long/soft* or similar sub-style - can be used via the :doc:`pair_style hybrid/overlay ` command. + To avoid division by zero do not set :math:`\sigma = 0` in the *lj/cut/soft* + and related styles; use the lambda parameter instead to activate/deactivate + interactions, or use :math:`\epsilon = 0` and :math:`\sigma = 1`. + Alternatively, when sites do not interact though the Lennard-Jones term + the *coul/long/soft* or similar sub-style can be used via the + :doc:`pair_style hybrid/overlay ` command. ---------- @@ -309,15 +321,25 @@ The *morse/soft* variant modifies the :doc:`pair_morse ` style at short range to have a soft core. The functional form differs from that of the *lj/soft* styles, and is instead given by: -.. image:: Eqs/pair_morse_soft.jpg - :align: center +.. math:: + + \begin{split} + s(\lambda) =& (1 - \lambda) / (1 - \lambda_f), \qquad B = -2D e^{-2 \alpha + r_0} (e^{\alpha r_0} - 1) / 3 \\ + E =& D_0 \left[ e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} \right] + + s(\lambda) B e^{-3\alpha(r-r_0)}, \qquad \hspace{2.85em}\lambda \geq + \lambda_f,\quad r < r_c \\ + E =& \left( D_0 \left[ e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} + \right] + B e^{-3\alpha(r-r_0)} \right)(\lambda/\lambda_f)^n, \qquad \lambda + < \lambda_f,\quad r < r_c + \end{split} The *morse/soft* style requires the following pair coefficients: -* D0 (energy units) -* alpha (1/distance units) -* r0 (distance units) -* lambda (unitless, between 0.0 and 1.0) +* :math:`D_0` (energy units) +* :math:`\alpha` (1/distance units) +* :math:`r_0` (distance units) +* :math:`\lambda` (unitless, between 0.0 and 1.0) * cutoff (distance units) The last coefficient is optional. If not specified, the global morse cutoff is @@ -338,9 +360,10 @@ These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, USER-OMP and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. -You can specify the accelerated styles explicitly in your input script -by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the -:doc:`suffix ` command in your input script. +You can specify the accelerated styles explicitly in your input script by +including their suffix, or you can use the :doc:`-suffix command-line switch +` when you invoke LAMMPS, or you can use the :doc:`suffix ` +command in your input script. See the :doc:`Speed packages ` doc page for more instructions on how to use the accelerated styles effectively. @@ -351,16 +374,16 @@ instructions on how to use the accelerated styles effectively. **Mixing, shift, tail correction, restart info**\ : -The different versions of the *lj/cut/soft* pair styles support mixing. For atom -type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff -distance for these pair style can be mixed. The default mix value is -*geometric* for 12-6 styles. +The different versions of the *lj/cut/soft* pair styles support mixing. For +atom type pairs I,J and I != J, the :math:`\epsilon` and :math:`\sigma` +coefficients and cutoff distance for these pair style can be mixed. The default +mix value is *geometric* for 12-6 styles. -The mixing rule for epsilon and sigma for *lj/class2/soft* 9-6 potentials is to use the -*sixthpower* formulas. The :doc:`pair_modify mix ` setting is thus -ignored for class2 potentials for epsilon and sigma. However it is still -followed for mixing the cutoff distance. See the :doc:`pair_modify ` -command for details. +The mixing rule for epsilon and sigma for *lj/class2/soft* 9-6 potentials is to +use the *sixthpower* formulas. The :doc:`pair_modify mix ` setting +is thus ignored for class2 potentials for :math:`\epsilon` and +:math:`\sigma`. However it is still followed for mixing the cutoff distance. See +the :doc:`pair_modify ` command for details. The *morse/soft* pair style does not support mixing. Thus, coefficients for all LJ pairs must be specified explicitly. @@ -376,22 +399,25 @@ interaction. .. note:: - The analytical form of the tail corrections for energy and pressure used - in the *lj/cut/soft* potentials are approximate, being identical to that of the - corresponding non-soft potentials scaled by a factor lambda\^n. The errors due to - this approximation should be negligible. For example, for a cutoff of 2.5 sigma - this approximation leads to maximum relative errors in tail corrections of the - order of 1e-4 for energy and virial (alpha\_LJ = 0.5, n = 2). The error vanishes - when lambda approaches 0 or 1. Note that these are the errors affecting the - long-range tail (itself a correction to the interaction energy) which includes - other approximations, namely that the system is homogeneous (local density equal + The analytical form of the tail corrections for energy and pressure used in + the *lj/cut/soft* potentials are approximate, being identical to that of the + corresponding non-soft potentials scaled by a factor :math:`\lambda^n`. The + errors due to this approximation should be negligible. For example, for a + cutoff of :math:`2.5\sigma` this approximation leads to maximum relative + errors in tail corrections of the order of 1e-4 for energy and virial + (:math:`\alpha_\mathrm{LJ} = 0.5, n = 2`). The error vanishes when lambda + approaches 0 or 1. Note that these are the errors affecting the long-range + tail (itself a correction to the interaction energy) which includes other + approximations, namely that the system is homogeneous (local density equal the average density) beyond the cutoff. -The *morse/soft* pair style does not support the :doc:`pair_modify ` -tail option for adding long-range tail corrections to energy and pressure. +The *morse/soft* pair style does not support the :doc:`pair_modify +` tail option for adding long-range tail corrections to energy and +pressure. -All of these pair styles write information to :doc:`binary restart files `, so pair\_style and pair\_coeff commands do not need to be -specified in an input script that reads a restart file. +All of these pair styles write information to :doc:`binary restart files +`, so pair\_style and pair\_coeff commands do not need to be specified +in an input script that reads a restart file. ---------- diff --git a/doc/src/pair_nm.rst b/doc/src/pair_nm.rst index f8ae4f7a91..6d319c6d06 100644 --- a/doc/src/pair_nm.rst +++ b/doc/src/pair_nm.rst @@ -68,22 +68,25 @@ by :ref:`Clarke `, mainly used for ionic liquids. A site can represent a single atom or a united-atom site. The energy of an interaction has the following form: -.. image:: Eqs/pair_nm.jpg - :align: center +.. math:: -Rc is the cutoff. + E = \frac{E_0}{(n-m)} \left[ m \left(\frac{r_0}{r}\right)^n - n + \left(\frac{r_0}{r}\right)^m \right] \qquad r < r_c + +where :math:`r_c` is the cutoff. Style *nm/cut/coul/cut* adds a Coulombic pairwise interaction given by -.. image:: Eqs/pair_coulomb.jpg - :align: center +.. math:: + + E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c -where C is an energy-conversion constant, Qi and Qj are the charges on -the 2 atoms, and epsilon is the dielectric constant which can be set -by the :doc:`dielectric ` command. If one cutoff is -specified in the pair\_style command, it is used for both the NM and -Coulombic terms. If two cutoffs are specified, they are used as -cutoffs for the NM and Coulombic terms respectively. +where :math:`C` is an energy-conversion constant, :math:`q_i` and :math:`q_j` +are the charges on the 2 atoms, and epsilon is the dielectric constant which can +be set by the :doc:`dielectric ` command. If one cutoff is +specified in the pair\_style command, it is used for both the N-M and Coulombic +terms. If two cutoffs are specified, they are used as cutoffs for the N-M and +Coulombic terms respectively. Styles *nm/cut/coul/long* compute the same Coulombic interactions as style *nm/cut/coul/cut* except that an @@ -101,22 +104,22 @@ examples above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands. -* E0 (energy units) -* r0 (distance units) -* n (unitless) -* m (unitless) +* :math:`E_0` (energy units) +* :math:`r_0` (distance units) +* :math:`n` (unitless) +* :math:`m` (unitless) * cutoff1 (distance units) * cutoff2 (distance units) The latter 2 coefficients are optional. If not specified, the global -NM and Coulombic cutoffs specified in the pair\_style command are used. -If only one cutoff is specified, it is used as the cutoff for both NM +N-M and Coulombic cutoffs specified in the pair\_style command are used. +If only one cutoff is specified, it is used as the cutoff for both N-M and Coulombic interactions for this type pair. If both coefficients -are specified, they are used as the NM and Coulombic cutoffs for this +are specified, they are used as the N-M and Coulombic cutoffs for this type pair. You cannot specify 2 cutoffs for style *nm*\ , since it has no Coulombic terms. -For *nm/cut/coul/long* only the NM cutoff can be specified since a +For *nm/cut/coul/long* only the N-M cutoff can be specified since a Coulombic cutoff cannot be specified for an individual I,J type pair. All type pairs use the same global Coulombic cutoff specified in the pair\_style command. @@ -140,7 +143,7 @@ the short-range portion of the long-range Coulombic interaction. All of the *nm* pair styles support the :doc:`pair_modify ` tail option for adding a long-range tail correction to the energy and -pressure for the NM portion of the pair interaction. +pressure for the N-M portion of the pair interaction. All of the *nm* pair styles write their information to :doc:`binary restart files `, so pair\_style and pair\_coeff commands do not need to be specified in an input script that reads a restart file. diff --git a/doc/src/pair_srp.rst b/doc/src/pair_srp.rst index a1138db382..822bd0dddb 100644 --- a/doc/src/pair_srp.rst +++ b/doc/src/pair_srp.rst @@ -56,19 +56,25 @@ Bonds of specified type *btype* interact with one another through a bond-pairwise potential, such that the force on bond *i* due to bond *j* is as follows -.. image:: Eqs/pair_srp1.jpg - :align: center +.. math:: -where *r* and *rij* are the distance and unit vector between the two -bonds. Note that *btype* can be specified as an asterisk "\*", which -case the interaction is applied to all bond types. The *mid* option -computes *r* and *rij* from the midpoint distance between bonds. The -*min* option computes *r* and *rij* from the minimum distance between -bonds. The force acting on a bond is mapped onto the two bond atoms -according to the lever rule, + F^{SRP}_{ij} & = C(1-r/r_c)\hat{r}_{ij} \qquad r < r_c + + +where *r* and :math:`\hat{r}_{ij}` are the distance and unit vector +between the two bonds. Note that *btype* can be specified as an +asterisk "\*", which case the interaction is applied to all bond types. +The *mid* option computes *r* and :math:`\hat{r}_{ij}` from the midpoint +distance between bonds. The *min* option computes *r* and +:math:`\hat{r}_{ij}` from the minimum distance between bonds. The force +acting on a bond is mapped onto the two bond atoms according to the +lever rule, + +.. math:: + + F_{i1}^{SRP} & = F^{SRP}_{ij}(L) \\ + F_{i2}^{SRP} & = F^{SRP}_{ij}(1-L) -.. image:: Eqs/pair_srp2.jpg - :align: center where *L* is the normalized distance from the atom to the point of closest approach of bond *i* and *j*\ . The *mid* option takes *L* as @@ -80,7 +86,7 @@ the data file or restart file read by the :doc:`read_data ` or :doc:`read_restart ` commands: * *C* (force units) -* *rc* (distance units) +* :math:`r_c` (distance units) The last coefficient is optional. If not specified, the global cutoff is used. @@ -114,7 +120,7 @@ Pair style *srp* turns off normalization of thermodynamic properties by particle number, as if the command :doc:`thermo_modify norm no ` had been issued. The pairwise energy associated with style *srp* is shifted to be zero -at the cutoff distance *rc*\ . +at the cutoff distance :math:`r_c`. ---------- @@ -127,7 +133,7 @@ This pair styles does not support mixing. This pair style does not support the :doc:`pair_modify ` shift option for the energy of the pair interaction. Note that as discussed above, the energy term is already shifted to be 0.0 at the -cutoff distance *rc*\ . +cutoff distance :math:`r_c`. The :doc:`pair_modify ` table option is not relevant for this pair style. diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst index 425dcf1f16..2df9958ba1 100644 --- a/doc/src/pair_sw.rst +++ b/doc/src/pair_sw.rst @@ -39,12 +39,23 @@ Description The *sw* style computes a 3-body :ref:`Stillinger-Weber ` potential for the energy E of a system of atoms as -.. image:: Eqs/pair_sw.jpg - :align: center +.. math:: -where phi2 is a two-body term and phi3 is a three-body term. The -summations in the formula are over all neighbors J and K of atom I -within a cutoff distance = a\*sigma. + E & = \sum_i \sum_{j > i} \phi_2 (r_{ij}) + + \sum_i \sum_{j \neq i} \sum_{k > j} + \phi_3 (r_{ij}, r_{ik}, \theta_{ijk}) \\ + \phi_2(r_{ij}) & = A_{ij} \epsilon_{ij} \left[ B_{ij} (\frac{\sigma_{ij}}{r_{ij}})^{p_{ij}} - + (\frac{\sigma_{ij}}{r_{ij}})^{q_{ij}} \right] + \exp \left( \frac{\sigma_{ij}}{r_{ij} - a_{ij} \sigma_{ij}} \right) \\ + \phi_3(r_{ij},r_{ik},\theta_{ijk}) & = \lambda_{ijk} \epsilon_{ijk} \left[ \cos \theta_{ijk} - + \cos \theta_{0ijk} \right]^2 + \exp \left( \frac{\gamma_{ij} \sigma_{ij}}{r_{ij} - a_{ij} \sigma_{ij}} \right) + \exp \left( \frac{\gamma_{ik} \sigma_{ik}}{r_{ik} - a_{ik} \sigma_{ik}} \right) + + +where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a +three-body term. The summations in the formula are over all neighbors J +and K of atom I within a cutoff distance :math:`a `\sigma`. Only a single pair\_coeff command is used with the *sw* style which specifies a Stillinger-Weber potential file with parameters for all @@ -86,24 +97,25 @@ and three-body coefficients in the formula above: * element 1 (the center atom in a 3-body interaction) * element 2 * element 3 -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * a -* lambda -* gamma -* costheta0 +* :math:`\lambda` +* :math:`\gamma` +* :math:`\cos\theta_0` * A * B * p * q * tol -The A, B, p, and q parameters are used only for two-body -interactions. The lambda and costheta0 parameters are used only for -three-body interactions. The epsilon, sigma and a parameters are used -for both two-body and three-body interactions. gamma is used only in the -three-body interactions, but is defined for pairs of atoms. -The non-annotated parameters are unitless. +The A, B, p, and q parameters are used only for two-body interactions. +The :math:`\lambda` and :math:`\cos\theta_0` parameters are used only +for three-body interactions. The :math:`\epsilon`, :math:`\sigma` and +*a* parameters are used for both two-body and three-body +interactions. :math:`\gamma` is used only in the three-body +interactions, but is defined for pairs of atoms. The non-annotated +parameters are unitless. LAMMPS introduces an additional performance-optimization parameter tol that is used for both two-body and three-body interactions. In the @@ -141,9 +153,9 @@ are usually defined by simple formulas involving two sets of pair-wise parameters, corresponding to the ij and ik pairs, where i is the center atom. The user must ensure that the correct combining rule is used to calculate the values of the three-body parameters for -alloys. Note also that the function phi3 contains two exponential +alloys. Note also that the function :math:`\phi_3` contains two exponential screening factors with parameter values from the ij pair and ik -pairs. So phi3 for a C atom bonded to a Si atom and a second C atom +pairs. So :math:`\phi_3` for a C atom bonded to a Si atom and a second C atom will depend on the three-body parameters for the CSiC entry, and also on the two-body parameters for the CCC and CSiSi entries. Since the order of the two neighbors is arbitrary, the three-body parameters for @@ -152,8 +164,8 @@ parameters for entries SiCC and CSiSi should also be the same. The parameters used only for two-body interactions (A, B, p, and q) in entries whose 2nd and 3rd element are different (e.g. SiCSi) are not used for anything and can be set to 0.0 if desired. -This is also true for the parameters in phi3 that are -taken from the ij and ik pairs (sigma, a, gamma) +This is also true for the parameters in :math:`\phi_3` that are +taken from the ij and ik pairs (:math:`\sigma`, *a*\ , :math:`\gamma`) ---------- diff --git a/doc/src/pair_tersoff.rst b/doc/src/pair_tersoff.rst index ab9d714499..f2e44d0362 100644 --- a/doc/src/pair_tersoff.rst +++ b/doc/src/pair_tersoff.rst @@ -50,12 +50,28 @@ Description The *tersoff* style computes a 3-body Tersoff potential :ref:`(Tersoff\_1) ` for the energy E of a system of atoms as -.. image:: Eqs/pair_tersoff_1.jpg - :align: center - -where f\_R is a two-body term and f\_A includes three-body interactions. -The summations in the formula are over all neighbors J and K of atom I -within a cutoff distance = R + D. +.. math:: + + E & = \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} & = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \\ + f_C(r) & = \left\{ \begin{array} {r@{\quad:\quad}l} + 1 & r < R - D \\ + \frac{1}{2} - \frac{1}{2} \sin \left( \frac{\pi}{2} \frac{r-R}{D} \right) & + R-D < r < R + D \\ + 0 & r > R + D + \end{array} \right. \\ + f_R(r) & = A \exp (-\lambda_1 r) \\ + f_A(r) & = -B \exp (-\lambda_2 r) \\ + b_{ij} & = \left( 1 + \beta^n {\zeta_{ij}}^n \right)^{-\frac{1}{2n}} \\ + \zeta_{ij} & = \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) + \exp \left[ {\lambda_3}^m (r_{ij} - r_{ik})^m \right] \\ + g(\theta) & = \gamma_{ijk} \left( 1 + \frac{c^2}{d^2} - + \frac{c^2}{\left[ d^2 + (\cos \theta - \cos \theta_0)^2\right]} \right) + + +where :math:`f_R` is a two-body term and :math:`f_A` includes three-body +interactions. The summations in the formula are over all neighbors +J and K of atom I within a cutoff distance = R + D. The *tersoff/table* style uses tabulated forms for the two-body, environment and angular functions. Linear interpolation is performed @@ -104,22 +120,24 @@ above: * element 2 (the atom bonded to the center atom) * element 3 (the atom influencing the 1-2 bond in a bond-order sense) * m -* gamma -* lambda3 (1/distance units) +* :math:`\gamma` +* :math:`\lambda_3` (1/distance units) * c * d -* costheta0 (can be a value < -1 or > 1) +* :math:`\cos\theta_0` (can be a value < -1 or > 1) * n -* beta -* lambda2 (1/distance units) +* :math:`\beta` +* :math:`\lambda_2` (1/distance units) * B (energy units) * R (distance units) * D (distance units) -* lambda1 (1/distance units) +* :math:`\lambda_1` (1/distance units) * A (energy units) -The n, beta, lambda2, B, lambda1, and A parameters are only used for -two-body interactions. The m, gamma, lambda3, c, d, and costheta0 +The n, :math:`\beta`, :math:`\lambda_2`, B, :math:`\lambda_1`, and A +parameters are only used for +two-body interactions. The m, :math:`\gamma`, :math:`\lambda_3`, c, d, +and :math:`\cos\theta_0` parameters are only used for three-body interactions. The R and D parameters are used for both two-body and three-body interactions. The non-annotated parameters are unitless. The value of m must be 3 or 1. @@ -149,7 +167,8 @@ SiCC entry. The parameters used for a particular three-body interaction come from the entry with the corresponding three elements. The parameters used only for two-body interactions -(n, beta, lambda2, B, lambda1, and A) in entries whose 2nd and 3rd +(n, :math:`\beta`, :math:`\lambda_2`, B, :math:`\lambda_1`, and A) +in entries whose 2nd and 3rd element are different (e.g. SiCSi) are not used for anything and can be set to 0.0 if desired. @@ -165,16 +184,24 @@ it reduces to the form of :ref:`Albe et al. ` when beta = 1 and m = 1. Note that in the current Tersoff implementation in LAMMPS, m must be specified as either 3 or 1. Tersoff used a slightly different but equivalent form for alloys, which we will refer to as Tersoff\_2 -potential :ref:`(Tersoff\_2) `. The *tersoff/table* style implements +potential :ref:`(Tersoff\_2) `. +The *tersoff/table* style implements Tersoff\_2 parameterization only. LAMMPS parameter values for Tersoff\_2 can be obtained as follows: -gamma\_ijk = omega\_ik, lambda3 = 0 and the value of +:math:`\gamma_{ijk} = \omega_{ik}`, :math:`\lambda_3 = 0` and the value of m has no effect. The parameters for species i and j can be calculated using the Tersoff\_2 mixing rules: -.. image:: Eqs/pair_tersoff_2.jpg - :align: center +.. math:: + + \lambda_1^{i,j} & = \frac{1}{2}(\lambda_1^i + \lambda_1^j)\\ + \lambda_2^{i,j} & = \frac{1}{2}(\lambda_2^i + \lambda_2^j)\\ + A_{i,j} & = (A_{i}A_{j})^{1/2}\\ + B_{i,j} & = \chi_{ij}(B_{i}B_{j})^{1/2}\\ + R_{i,j} & = (R_{i}R_{j})^{1/2}\\ + S_{i,j} & = (S_{i}S_{j})^{1/2} + Tersoff\_2 parameters R and S must be converted to the LAMMPS parameters R and D (R is different in both forms), using the following diff --git a/doc/src/pair_tersoff_mod.rst b/doc/src/pair_tersoff_mod.rst index dbe0b4d95b..94cc9300ed 100644 --- a/doc/src/pair_tersoff_mod.rst +++ b/doc/src/pair_tersoff_mod.rst @@ -49,21 +49,40 @@ potential :ref:`(Tersoff\_1) `, :ref:`(Tersoff\_2) ` wit modified cutoff function and angular-dependent term, giving the energy E of a system of atoms as -.. image:: Eqs/pair_tersoff_mod.jpg - :align: center - -where f\_R is a two-body term and f\_A includes three-body interactions. +.. math:: + + E & = \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} & = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \\ + f_C(r) & = \left\{ \begin{array} {r@{\quad:\quad}l} + 1 & r < R - D \\ + \frac{1}{2} - \frac{9}{16} \sin \left( \frac{\pi}{2} \frac{r-R}{D} \right) - \frac{1}{16} \sin \left( \frac{3\pi}{2} \frac{r-R}{D} \right) & + R-D < r < R + D \\ + 0 & r > R + D + \end{array} \right. \\ + f_R(r) & = A \exp (-\lambda_1 r) \\ + f_A(r) & = -B \exp (-\lambda_2 r) \\ + b_{ij} & = \left( 1 + {\zeta_{ij}}^\eta \right)^{-\frac{1}{2n}} \\ + \zeta_{ij} & = \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) + \exp \left[ \alpha (r_{ij} - r_{ik})^\beta \right] \\ + g(\theta) & = c_1 + g_o(\theta) g_a(\theta) \\ + g_o(\theta) & = \frac{c_2 (h - \cos \theta)^2}{c_3 + (h - \cos \theta)^2} \\ + g_a(\theta) & = 1 + c_4 \exp \left[ -c_5 (h - \cos \theta)^2 \right] \\ + + +where :math:`f_R` is a two-body term and :math:`f_A` includes three-body interactions. The summations in the formula are over all neighbors J and K of atom I within a cutoff distance = R + D. The *tersoff/mod/c* style differs from *tersoff/mod* only in the formulation of the V\_ij term, where it contains an additional c0 term. -.. image:: Eqs/pair_tersoff_mod_c.jpg - :align: center +.. math:: + + V_{ij} & = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) + c_0 \right] + -The modified cutoff function f\_C proposed by :ref:`(Murty) ` and +The modified cutoff function :math:`f_C` proposed by :ref:`(Murty) ` and having a continuous second-order differential is employed. The -angular-dependent term g(theta) was modified to increase the +angular-dependent term :math:`g(\theta)` was modified to increase the flexibility of the potential. The *tersoff/mod* potential is fitted to both the elastic constants @@ -105,30 +124,30 @@ not blank or comments (starting with #) define parameters for a triplet of elements. The parameters in a single entry correspond to coefficients in the formulae above: -element 1 (the center atom in a 3-body interaction) -element 2 (the atom bonded to the center atom) -element 3 (the atom influencing the 1-2 bond in a bond-order sense) -beta -alpha -h -eta -beta\_ters = 1 (dummy parameter) -lambda2 (1/distance units) -B (energy units) -R (distance units) -D (distance units) -lambda1 (1/distance units) -A (energy units) -n -c1 -c2 -c3 -c4 -c5 -c0 (energy units, tersoff/mod/c only):ul - -The n, eta, lambda2, B, lambda1, and A parameters are only used for -two-body interactions. The beta, alpha, c1, c2, c3, c4, c5, h +* element 1 (the center atom in a 3-body interaction) +* element 2 (the atom bonded to the center atom) +* element 3 (the atom influencing the 1-2 bond in a bond-order sense) +* :math:`\beta` +* :math:`\alpha` +* h +* :math:`\eta` +* :math:`\beta_{ters}` = 1 (dummy parameter) +* :math:`\lambda_2` (1/distance units) +* B (energy units) +* R (distance units) +* D (distance units) +* :math:`\lambda_1` (1/distance units) +* A (energy units) +* n +* c1 +* c2 +* c3 +* c4 +* c5 +* c0 (energy units, tersoff/mod/c only):ul + +The n, :math:`\eta`, :math:`\lambda_2`, B, :math:`\lambda_1`, and A parameters are only used for +two-body interactions. The :math:`\beta`, :math:`\alpha`, c1, c2, c3, c4, c5, h parameters are only used for three-body interactions. The R and D parameters are used for both two-body and three-body interactions. The c0 term applies to *tersoff/mod/c* only. The non-annotated diff --git a/doc/src/pair_tersoff_zbl.rst b/doc/src/pair_tersoff_zbl.rst index 2ad3be9d7d..e60de64f28 100644 --- a/doc/src/pair_tersoff_zbl.rst +++ b/doc/src/pair_tersoff_zbl.rst @@ -38,26 +38,53 @@ based on a Coulomb potential and the Ziegler-Biersack-Littmark universal screening function :ref:`(ZBL) `, giving the energy E of a system of atoms as -.. image:: Eqs/pair_tersoff_zbl.jpg - :align: center - -The f\_F term is a fermi-like function used to smoothly connect the ZBL +.. math:: + + E & = \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} & = (1 - f_F(r_{ij})) V^{ZBL}_{ij} + f_F(r_{ij}) V^{Tersoff}_{ij} \\ + f_F(r_{ij}) & = \frac{1}{1 + e^{-A_F(r_{ij} - r_C)}}\\ + \\ + \\ + V^{ZBL}_{ij} & = \frac{1}{4\pi\epsilon_0} \frac{Z_1 Z_2 \,e^2}{r_{ij}} \phi(r_{ij}/a) \\ + a & = \frac{0.8854\,a_0}{Z_{1}^{0.23} + Z_{2}^{0.23}}\\ + \phi(x) & = 0.1818e^{-3.2x} + 0.5099e^{-0.9423x} + 0.2802e^{-0.4029x} + 0.02817e^{-0.2016x}\\ + \\ + \\ + V^{Tersoff}_{ij} & = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \\ + f_C(r) & = \left\{ \begin{array} {r@{\quad:\quad}l} + 1 & r < R - D \\ + \frac{1}{2} - \frac{1}{2} \sin \left( \frac{\pi}{2} \frac{r-R}{D} \right) & + R-D < r < R + D \\ + 0 & r > R + D + \end{array} \right. \\ + f_R(r) & = A \exp (-\lambda_1 r) \\ + f_A(r) & = -B \exp (-\lambda_2 r) \\ + b_{ij} & = \left( 1 + \beta^n {\zeta_{ij}}^n \right)^{-\frac{1}{2n}} \\ + \zeta_{ij} & = \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) + \exp \left[ {\lambda_3}^m (r_{ij} - r_{ik})^m \right] \\ + g(\theta) & = \gamma_{ijk} \left( 1 + \frac{c^2}{d^2} - + \frac{c^2}{\left[ d^2 + (\cos \theta - \cos \theta_0)^2\right]} \right) + + +The :math:`f_F` term is a fermi-like function used to smoothly connect the ZBL repulsive potential with the Tersoff potential. There are 2 -parameters used to adjust it: A\_F and r\_C. A\_F controls how "sharp" -the transition is between the two, and r\_C is essentially the cutoff +parameters used to adjust it: :math:`A_F` and :math:`r_C`. :math:`A_F` +controls how "sharp" +the transition is between the two, and :math:`r_C` is essentially the cutoff for the ZBL potential. For the ZBL portion, there are two terms. The first is the Coulomb repulsive term, with Z1, Z2 as the number of protons in each nucleus, -e as the electron charge (1 for metal and real units) and epsilon0 as -the permittivity of vacuum. The second part is the ZBL universal +e as the electron charge (1 for metal and real units) and :math:`\epsilon_0` +as the permittivity of vacuum. The second part is the ZBL universal screening function, with a0 being the Bohr radius (typically 0.529 Angstroms), and the remainder of the coefficients provided by the original paper. This screening function should be applicable to most systems. However, it is only accurate for small separations (i.e. less than 1 Angstrom). -For the Tersoff portion, f\_R is a two-body term and f\_A includes +For the Tersoff portion, :math:`f_R` is a two-body term and :math:`f_A` +includes three-body interactions. The summations in the formula are over all neighbors J and K of atom I within a cutoff distance = R + D. @@ -102,29 +129,32 @@ in the formula above: * element 2 (the atom bonded to the center atom) * element 3 (the atom influencing the 1-2 bond in a bond-order sense) * m -* gamma -* lambda3 (1/distance units) +* :math:`\gamma` +* :math:`\lambda_3` (1/distance units) * c * d -* costheta0 (can be a value < -1 or > 1) +* :math:`\cos\theta_0` (can be a value < -1 or > 1) * n -* beta -* lambda2 (1/distance units) +* :math:`\beta` +* :math:`\lambda_2` (1/distance units) * B (energy units) * R (distance units) * D (distance units) -* lambda1 (1/distance units) +* :math:`\lambda_1` (1/distance units) * A (energy units) -* Z\_i -* Z\_j +* :math:`Z_i` +* :math:`Z_j` * ZBLcut (distance units) * ZBLexpscale (1/distance units) -The n, beta, lambda2, B, lambda1, and A parameters are only used for -two-body interactions. The m, gamma, lambda3, c, d, and costheta0 +The n, :math:`\beta`, :math:`\lambda_2`, B, :math:`\lambda_1`, and A +parameters are only used for +two-body interactions. The m, :math:`\gamma`, :math:`\lambda_3`, c, d, +and :math:`\cos\theta_0` parameters are only used for three-body interactions. The R and D parameters are used for both two-body and three-body interactions. The -Z\_i,Z\_j, ZBLcut, ZBLexpscale parameters are used in the ZBL repulsive +:math:`Z_i`, :math:`Z_j`, ZBLcut, ZBLexpscale parameters are used in the +ZBL repulsive portion of the potential and in the Fermi-like function. The non-annotated parameters are unitless. The value of m must be 3 or 1. @@ -153,7 +183,8 @@ SiCC entry. The parameters used for a particular three-body interaction come from the entry with the corresponding three elements. The parameters used only for two-body interactions -(n, beta, lambda2, B, lambda1, and A) in entries whose 2nd and 3rd +(n, :math:`\beta`, :math:`\lambda_2`, B, :math:`\lambda_1`, and A) +in entries whose 2nd and 3rd element are different (e.g. SiCSi) are not used for anything and can be set to 0.0 if desired. @@ -172,12 +203,19 @@ different but equivalent form for alloys, which we will refer to as Tersoff\_2 potential :ref:`(Tersoff\_2) `. LAMMPS parameter values for Tersoff\_2 can be obtained as follows: -gamma = omega\_ijk, lambda3 = 0 and the value of +:math:`\gamma = \omega_{ijk}`, :math:`\lambda_3 = 0` and the value of m has no effect. The parameters for species i and j can be calculated using the Tersoff\_2 mixing rules: -.. image:: Eqs/pair_tersoff_2.jpg - :align: center +.. math:: + + \lambda_1^{i,j} & = \frac{1}{2}(\lambda_1^i + \lambda_1^j)\\ + \lambda_2^{i,j} & = \frac{1}{2}(\lambda_2^i + \lambda_2^j)\\ + A_{i,j} & = (A_{i}A_{j})^{1/2}\\ + B_{i,j} & = \chi_{ij}(B_{i}B_{j})^{1/2}\\ + R_{i,j} & = (R_{i}R_{j})^{1/2}\\ + S_{i,j} & = (S_{i}S_{j})^{1/2}\\ + Tersoff\_2 parameters R and S must be converted to the LAMMPS parameters R and D (R is different in both forms), using the following diff --git a/doc/src/pair_ufm.rst b/doc/src/pair_ufm.rst index 3bb4e83a0e..c8a7e42743 100644 --- a/doc/src/pair_ufm.rst +++ b/doc/src/pair_ufm.rst @@ -42,10 +42,16 @@ Description Style *ufm* computes pairwise interactions using the Uhlenbeck-Ford model (UFM) potential :ref:`(Paula Leite2016) ` which is given by -.. image:: Eqs/pair_ufm.jpg - :align: center +.. math:: -where rc is the cutoff, sigma is a distance-scale and epsilon is an energy-scale, i.e., a product of Boltzmann constant kB, temperature T and the Uhlenbeck-Ford p-parameter which is responsible + E & = -\varepsilon\, \ln{\left[1-\exp{\left(-r^{2}/\sigma^{2}\right)}\right]} \qquad r < r_c \\ + \varepsilon & = p\,k_B\,T + + +where :math:`r_c` is the cutoff, :math:`\sigma` is a distance-scale and +:math:`\epsilon` is an energy-scale, i.e., a product of Boltzmann constant +:math:`k_B`, temperature *T* and the Uhlenbeck-Ford p-parameter which +is responsible to control the softness of the interactions :ref:`(Paula Leite2017) `. This model is useful as a reference system for fluid-phase free-energy calculations :ref:`(Paula Leite2016) `. @@ -55,8 +61,8 @@ or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * cutoff (distance units) The last coefficient is optional. If not specified, the global *ufm* @@ -76,7 +82,13 @@ of a run: .. note:: - The thermodynamic integration procedure can be performed with this potential using :doc:`fix adapt `. This command will rescale the force on each atom by varying a scale variable, which always starts with value 1.0. The syntax is the same described above, however, changing epsilon to scale. A detailed explanation of how to use this command and perform nonequilibrium thermodynamic integration in LAMMPS is given in the paper by :ref:`(Freitas) `. + The thermodynamic integration procedure can be performed with this + potential using :doc:`fix adapt `. This command will + rescale the force on each atom by varying a scale variable, which + always starts with value 1.0. The syntax is the same described above, + however, changing epsilon to scale. A detailed explanation of how to + use this command and perform nonequilibrium thermodynamic integration + in LAMMPS is given in the paper by :ref:`(Freitas) `. ---------- diff --git a/doc/src/pair_vashishta.rst b/doc/src/pair_vashishta.rst index de29985f56..2dde0482be 100644 --- a/doc/src/pair_vashishta.rst +++ b/doc/src/pair_vashishta.rst @@ -63,16 +63,21 @@ including SiO2 :ref:`Vashishta1990 `, SiC The potential for the energy U of a system of atoms is -.. image:: Eqs/pair_vashishta.jpg - :align: center +.. math:: + + U & = \sum_i^N \sum_{j > i}^N U_{ij}^{(2)} (r_{ij}) + \sum_i^N \sum_{j \neq i}^N \sum_{k > j, k \neq i}^N U_{ijk}^{(3)} (r_{ij}, r_{ik}, \theta_{ijk}) \\ + U_{ij}^{(2)} (r) & = \frac{H_{ij}}{r^{\eta_{ij}}} + \frac{Z_i Z_j}{r}\exp(-r/\lambda_{1,ij}) - \frac{D_{ij}}{r^4}\exp(-r/\lambda_{4,ij}) - \frac{W_{ij}}{r^6}, r < r_{c,{ij}} \\ + U_{ijk}^{(3)}(r_{ij},r_{ik},\theta_{ijk}) & = B_{ijk} \frac{\left[ \cos \theta_{ijk} - \cos \theta_{0ijk} \right]^2} {1+C_{ijk}\left[ \cos \theta_{ijk} - \cos \theta_{0ijk} \right]^2} \times \\ + & \exp \left( \frac{\gamma_{ij}}{r_{ij} - r_{0,ij}} \right) \exp \left( \frac{\gamma_{ik}}{r_{ik} - r_{0,ik}} \right), r_{ij} < r_{0,ij}, r_{ik} < r_{0,ik} + where we follow the notation used in :ref:`Branicio2009 `. -U2 is a two-body term and U3 is a three-body term. The +:math:`U^2` is a two-body term and U3 is a three-body term. The summation over two-body terms is over all neighbors J within -a cutoff distance = *rc*\ . The twobody terms are shifted and +a cutoff distance = :math:`r_c`. The twobody terms are shifted and tilted by a linear function so that the energy and force are -both zero at *rc*\ . The summation over three-body terms -is over all neighbors J and K within a cut-off distance = *r0*\ , +both zero at :math:`r_c`. The summation over three-body terms +is over all neighbors *i* and *k* within a cut-off distance :math:`= r_0`, where the exponential screening function becomes zero. The *vashishta* style computes these formulas analytically. The @@ -126,20 +131,20 @@ and three-body coefficients in the formulae above: * element 1 (the center atom in a 3-body interaction) * element 2 * element 3 -* H (energy units) -* eta -* Zi (electron charge units) -* Zj (electron charge units) -* lambda1 (distance units) -* D (energy units) -* lambda4 (distance units) -* W (energy units) -* rc (distance units) -* B (energy units) -* gamma -* r0 (distance units) -* C -* costheta0 +* *H* (energy units) +* :math:`\eta` +* :math:`Z_i` (electron charge units) +* :math:`Z_j` (electron charge units) +* :math:`\lambda_1` (distance units) +* *D* (energy units) +* :math:`\lambda_4` (distance units) +* *W* (energy units) +* :math:`r_c` (distance units) +* *B* (energy units) +* :math:`\gamma` +* :math:`r_0` (distance units) +* *C* +* :math:`\cos\theta_0` The non-annotated parameters are unitless. The Vashishta potential file must contain entries for all the elements listed in the @@ -159,12 +164,14 @@ unambiguous, general, and simple to code, LAMMPS uses a slightly confusing method for specifying parameters. All parameters are divided into two classes: two-body and three-body. Two-body and three-body parameters are handled differently, as described below. -The two-body parameters are H, eta, lambda1, D, lambda4, W, rc, gamma, -and r0. They appear in the above formulae with two subscripts. The -parameters Zi and Zj are also classified as two-body parameters, even -though they only have 1 subscript. The three-body parameters are B, -C, costheta0. They appear in the above formulae with three -subscripts. Two-body and three-body parameters are handled +The two-body parameters are *H*\ , :math:`\eta`, :math:`\lambda_1`, +*D*\ , :math:`\lambda_4`, *W*, :math:`r_c`, :math:`\gamma`, +and :math:`r_0`. They appear in the above formulae with two subscripts. +The parameters :math:`Z_i` and :math:`Z_j` are also classified +as two-body parameters, even +though they only have 1 subscript. The three-body parameters are *B*\ , +*C*\ , :math:`\cos\theta_0`. They appear in the above formulae with +three subscripts. Two-body and three-body parameters are handled differently, as described below. The first element in each entry is the center atom in a three-body @@ -184,7 +191,8 @@ ensure that these values are equal. Two-body parameters appearing in entries where the 2nd and 3rd elements are different are stored but never used. It is good practice to enter zero for these values. Note that the three-body function U3 above contains the two-body parameters -gamma and r0. So U3 for a central C atom bonded to an Si atom and a +:math:`\gamma` and :math:`r_0`. So U3 for a central C atom bonded to +an Si atom and a second C atom will take three-body parameters from the CSiC entry, but two-body parameters from the CCC and CSiSi entries. diff --git a/doc/src/pair_yukawa.rst b/doc/src/pair_yukawa.rst index c3a8e9fc71..b7cb6818d2 100644 --- a/doc/src/pair_yukawa.rst +++ b/doc/src/pair_yukawa.rst @@ -38,10 +38,12 @@ Description Style *yukawa* computes pairwise interactions with the formula -.. image:: Eqs/pair_yukawa.jpg - :align: center +.. math:: -Rc is the cutoff. + E = A \frac{e^{- \kappa r}}{r} \qquad r < r_c + + +:math:`r_c` is the cutoff. The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples diff --git a/doc/src/pair_yukawa_colloid.rst b/doc/src/pair_yukawa_colloid.rst index 76bf010fb9..2c337bdb94 100644 --- a/doc/src/pair_yukawa_colloid.rst +++ b/doc/src/pair_yukawa_colloid.rst @@ -35,11 +35,13 @@ Description Style *yukawa/colloid* computes pairwise interactions with the formula -.. image:: Eqs/pair_yukawa_colloid.jpg - :align: center +.. math:: -where Ri and Rj are the radii of the two particles and Rc is the -cutoff. + E = \frac{A}{\kappa} e^{- \kappa (r - (r_i + r_j))} \qquad r < r_c + + +where :math:`r_i` and :math:`r_j` are the radii of the two particles +and :math:`r_c` is the cutoff. In contrast to :doc:`pair_style yukawa `, this functional form arises from the Coulombic interaction between two colloid @@ -49,7 +51,7 @@ theory. :doc:`Pair\_style yukawa ` is a screened Coulombic potential between two point-charges and uses no such approximation. This potential applies to nearby particle pairs for which the Derjagin -approximation holds, meaning h << Ri + Rj, where h is the +approximation holds, meaning :math:`h << r_i + r_j`, where *h* is the surface-to-surface separation of the two particles. When used in combination with :doc:`pair_style colloid `, @@ -72,17 +74,17 @@ used in :doc:`pair_style yukawa `. For low surface potentials, i.e. less than about 25 mV, A can be written as: -.. parsed-literal:: +.. math:: - A = 2 \* PI \* R\*eps\*eps0 \* kappa \* psi\^2 + A = 2 \pi R\varepsilon\varepsilon_0 \kappa \psi^2 where -* R = colloid radius (distance units) -* eps0 = permittivity of free space (charge\^2/energy/distance units) -* eps = relative permittivity of fluid medium (dimensionless) -* kappa = inverse screening length (1/distance units) -* psi = surface potential (energy/charge units) +* *R* = colloid radius (distance units) +* :math:`\varepsilon_0` = permittivity of free space (charge\^2/energy/distance units) +* :math:`\varepsilon` = relative permittivity of fluid medium (dimensionless) +* :math:`\kappa` = inverse screening length (1/distance units) +* :math:`\psi` = surface potential (energy/charge units) The last coefficient is optional. If not specified, the global yukawa/colloid cutoff is used. diff --git a/doc/src/pair_zbl.rst b/doc/src/pair_zbl.rst index 8e34341172..bffcf9fbda 100644 --- a/doc/src/pair_zbl.rst +++ b/doc/src/pair_zbl.rst @@ -43,12 +43,16 @@ that ramps the energy, force, and curvature smoothly to zero between an inner and outer cutoff. The potential energy due to a pair of atoms at a distance r\_ij is given by: -.. image:: Eqs/pair_zbl.jpg - :align: center +.. math:: -where e is the electron charge, epsilon\_0 is the electrical -permittivity of vacuum, and Z\_i and Z\_j are the nuclear charges of the -two atoms. The switching function S(r) is identical to that used by + E^{ZBL}_{ij} & = \frac{1}{4\pi\epsilon_0} \frac{Z_i Z_j \,e^2}{r_{ij}} \phi(r_{ij}/a)+ S(r_{ij})\\ + a & = \frac{0.46850}{Z_{i}^{0.23} + Z_{j}^{0.23}}\\ + \phi(x) & = 0.18175e^{-3.19980x} + 0.50986e^{-0.94229x} + 0.28022e^{-0.40290x} + 0.02817e^{-0.20162x}\\ + +where *e* is the electron charge, :math:`\epsilon_0` is the electrical +permittivity of vacuum, and :math:`Z_i` and :math:`Z_j` are the nuclear +charges of the +two atoms. The switching function :math:`S(r)` is identical to that used by :doc:`pair_style lj/gromacs `. Here, the inner and outer cutoff are the same for all pairs of atom types. @@ -56,16 +60,17 @@ The following coefficients must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the examples above, or in the LAMMPS data file. -* Z\_i (atomic number for first atom type, e.g. 13.0 for aluminum) +* :math:`Z_i` (atomic number for first atom type, e.g. 13.0 for aluminum) -* Z\_j (ditto for second atom type) +* :math:`Z_j` (ditto for second atom type) -The values of Z\_i and Z\_j are normally equal to the atomic +The values of :math:`Z_i` and :math:`Z_j` are normally equal to the atomic numbers of the two atom types. Thus, the user may optionally -specify only the coefficients for each I==I pair, and rely +specify only the coefficients for each :math:`i==i` pair, and rely on the obvious mixing rule for cross interactions (see below). -Note that when I==I it is required that Z\_i == Z\_j. When used -with :doc:`hybrid/overlay ` and pairs are assigned +Note that when :math:`i==i` it is required that :math:`Z_i == Z_j`. +When used with :doc:`hybrid/overlay ` and pairs are +assigned to more than one sub-style, the mixing rule is not used and each pair of types interacting with the ZBL sub-style must be included in a pair\_coeff command. @@ -108,9 +113,11 @@ instructions on how to use the accelerated styles effectively. **Mixing, shift, table, tail correction, restart, rRESPA info**\ : -For atom type pairs I,J and I != J, the Z\_i and Z\_j coefficients -can be mixed by taking Z\_i and Z\_j from the values specified for -I == I and J == J cases. When used +For atom type pairs *i,j* and :math:`i \neq i`, the :math:`Z_i` and +:math:`Z_j` coefficients +can be mixed by taking :math:`Z_i` and :math:`Z_j` from the values +specified for +:math:`i == i` and :math:`j == j` cases. When used with :doc:`hybrid/overlay ` and pairs are assigned to more than one sub-style, the mixing rule is not used and each pair of types interacting with the ZBL sub-style diff --git a/doc/src/set.rst b/doc/src/set.rst index 8214ce8ba9..c633587b25 100644 --- a/doc/src/set.rst +++ b/doc/src/set.rst @@ -235,7 +235,7 @@ that a particular atom is changed or not changed, regardless of how many processors are being used. This keyword does not allow use of an atom-style variable. -Keywords *type/ratio* and *type/subset" also set the atom type for a +Keywords *type/ratio* and *type/subset* also set the atom type for a fraction of the selected atoms. The actual number of atoms changed will be exactly the requested number. For *type/ratio* the specified fraction (0 <= *fraction* <= 1) determines the number. For diff --git a/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.1 b/examples/USER/plumed/log.4Feb20.peptide-plumed.g++.1 similarity index 82% rename from examples/USER/plumed/log.27Nov18.peptide-plumed.g++.1 rename to examples/USER/plumed/log.4Feb20.peptide-plumed.g++.1 index eb67b96fce..fb77bee0cc 100644 --- a/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.1 +++ b/examples/USER/plumed/log.4Feb20.peptide-plumed.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task +LAMMPS (4 Feb 2020) # Solvated 5-mer peptide units real @@ -39,6 +38,8 @@ read_data data.peptide 7 = max # of 1-3 neighbors 14 = max # of 1-4 neighbors 18 = max # of special neighbors + special bonds CPU = 0.000809431 secs + read_data CPU = 0.0102327 secs neighbor 2.0 bin neigh_modify delay 5 @@ -66,6 +67,7 @@ fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 6 = # of size 3 clusters 3 = # of size 4 clusters 640 = # of frozen angles + find clusters CPU = 0.000631809 secs #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz #dump_modify 1 sort id @@ -77,13 +79,13 @@ variable pe equal pe run 101 PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:332) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0228209 estimated relative force accuracy = 6.87243e-05 - using double precision FFTs + using double precision FFTW3 3d grid and FFT values/proc = 10648 3375 Neighbor list info ... update every 1 steps, delay 5 steps, check yes @@ -106,7 +108,7 @@ SHAKE stats (type/ave/delta) on step 0 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes +Per MPI rank memory allocation (min/avg/max) = 19.07 | 19.07 | 19.07 Mbytes Step Temp TotEng PotEng KinEng E_pair E_bond f_2 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0 10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504 @@ -129,22 +131,22 @@ SHAKE stats (type/ave/delta) on step 100 31 104.52 0.000760401 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372 101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332 -Loop time of 2.73445 on 1 procs for 101 steps with 2004 atoms +Loop time of 2.69839 on 1 procs for 101 steps with 2004 atoms -Performance: 6.383 ns/day, 3.760 hours/ns, 36.936 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 6.468 ns/day, 3.711 hours/ns, 37.430 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2617 | 2.2617 | 2.2617 | 0.0 | 82.71 -Bond | 0.0044148 | 0.0044148 | 0.0044148 | 0.0 | 0.16 -Kspace | 0.17883 | 0.17883 | 0.17883 | 0.0 | 6.54 -Neigh | 0.23945 | 0.23945 | 0.23945 | 0.0 | 8.76 -Comm | 0.011672 | 0.011672 | 0.011672 | 0.0 | 0.43 -Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 -Modify | 0.0365 | 0.0365 | 0.0365 | 0.0 | 1.33 -Other | | 0.001611 | | | 0.06 +Pair | 2.2853 | 2.2853 | 2.2853 | 0.0 | 84.69 +Bond | 0.0065637 | 0.0065637 | 0.0065637 | 0.0 | 0.24 +Kspace | 0.14949 | 0.14949 | 0.14949 | 0.0 | 5.54 +Neigh | 0.1938 | 0.1938 | 0.1938 | 0.0 | 7.18 +Comm | 0.0096588 | 0.0096588 | 0.0096588 | 0.0 | 0.36 +Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.01 +Modify | 0.050643 | 0.050643 | 0.050643 | 0.0 | 1.88 +Other | | 0.00258 | | | 0.10 Nlocal: 2004 ave 2004 max 2004 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.4 b/examples/USER/plumed/log.4Feb20.peptide-plumed.g++.4 similarity index 82% rename from examples/USER/plumed/log.27Nov18.peptide-plumed.g++.4 rename to examples/USER/plumed/log.4Feb20.peptide-plumed.g++.4 index 72b851c2ff..1bbbed6cd8 100644 --- a/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.4 +++ b/examples/USER/plumed/log.4Feb20.peptide-plumed.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task +LAMMPS (4 Feb 2020) # Solvated 5-mer peptide units real @@ -39,6 +38,8 @@ read_data data.peptide 7 = max # of 1-3 neighbors 14 = max # of 1-4 neighbors 18 = max # of special neighbors + special bonds CPU = 0.00095129 secs + read_data CPU = 0.0199838 secs neighbor 2.0 bin neigh_modify delay 5 @@ -66,6 +67,7 @@ fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 6 = # of size 3 clusters 3 = # of size 4 clusters 640 = # of frozen angles + find clusters CPU = 0.000829935 secs #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz #dump_modify 1 sort id @@ -77,13 +79,13 @@ variable pe equal pe run 101 PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:332) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0228209 estimated relative force accuracy = 6.87243e-05 - using double precision FFTs + using double precision FFTW3 3d grid and FFT values/proc = 4312 960 Neighbor list info ... update every 1 steps, delay 5 steps, check yes @@ -106,7 +108,7 @@ SHAKE stats (type/ave/delta) on step 0 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.87 | 16.06 Mbytes +Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.23 | 16.42 Mbytes Step Temp TotEng PotEng KinEng E_pair E_bond f_2 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0 10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504 @@ -129,22 +131,22 @@ SHAKE stats (type/ave/delta) on step 100 31 104.52 0.000760401 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372 101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332 -Loop time of 0.812799 on 4 procs for 101 steps with 2004 atoms +Loop time of 0.873215 on 4 procs for 101 steps with 2004 atoms -Performance: 21.472 ns/day, 1.118 hours/ns, 124.262 timesteps/s -97.5% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 19.987 ns/day, 1.201 hours/ns, 115.664 timesteps/s +92.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.57957 | 0.59988 | 0.62504 | 2.6 | 73.80 -Bond | 0.00080013 | 0.0017412 | 0.0028315 | 2.1 | 0.21 -Kspace | 0.075724 | 0.10008 | 0.12023 | 6.4 | 12.31 -Neigh | 0.067733 | 0.067947 | 0.068168 | 0.1 | 8.36 -Comm | 0.01375 | 0.014175 | 0.014681 | 0.3 | 1.74 -Output | 0.00025511 | 0.00051183 | 0.001277 | 0.0 | 0.06 -Modify | 0.026406 | 0.026436 | 0.026462 | 0.0 | 3.25 -Other | | 0.002027 | | | 0.25 +Pair | 0.58191 | 0.61681 | 0.66371 | 3.8 | 70.64 +Bond | 0.00099587 | 0.0023546 | 0.0041356 | 2.8 | 0.27 +Kspace | 0.096162 | 0.14486 | 0.18119 | 8.1 | 16.59 +Neigh | 0.059843 | 0.059864 | 0.059876 | 0.0 | 6.86 +Comm | 0.013623 | 0.01368 | 0.013723 | 0.0 | 1.57 +Output | 0.00031137 | 0.0010193 | 0.0024326 | 2.6 | 0.12 +Modify | 0.031552 | 0.031697 | 0.032087 | 0.1 | 3.63 +Other | | 0.002938 | | | 0.34 Nlocal: 501 ave 512 max 492 min Histogram: 1 0 0 1 0 1 0 0 0 1 diff --git a/examples/USER/plumed/reference/p.log b/examples/USER/plumed/reference/p.log index 79d0bbd84c..29d99077e4 100644 --- a/examples/USER/plumed/reference/p.log +++ b/examples/USER/plumed/reference/p.log @@ -1,12 +1,12 @@ PLUMED: PLUMED is starting -PLUMED: Version: 2.4.2 (git: Unknown) compiled on Jul 11 2018 at 19:09:03 -PLUMED: Please cite this paper when using PLUMED [1] +PLUMED: Version: 2.6.0 (git: Unknown) compiled on Feb 13 2020 at 15:49:44 +PLUMED: Please cite these papers when using PLUMED [1][2] PLUMED: For further information see the PLUMED web page at http://www.plumed.org -PLUMED: Root: /Users/gareth/MD_code/lammps-permanent/lammps/lib/plumed/plumed2-2.4.2/ -PLUMED: For installed feature, see /Users/gareth/MD_code/lammps-permanent/lammps/lib/plumed/plumed2-2.4.2//src/config/config.txt +PLUMED: Root: /home/akohlmey/compile/lammps/build-gcc/plumed_build-prefix/lib/plumed +PLUMED: For installed feature, see /home/akohlmey/compile/lammps/build-gcc/plumed_build-prefix/lib/plumed/src/config/config.txt PLUMED: Molecular dynamics engine: LAMMPS PLUMED: Precision of reals: 8 -PLUMED: Running over 1 node +PLUMED: Running over 4 nodes PLUMED: Number of threads: 1 PLUMED: Cache line size: 512 PLUMED: Number of atoms: 2004 @@ -14,13 +14,13 @@ PLUMED: File suffix: PLUMED: FILE: plumed.dat PLUMED: Action UNITS PLUMED: with label @0 -PLUMED: length: A -PLUMED: energy: kcal/mol +PLUMED: length: A = 0.1 nm +PLUMED: energy: kcal/mol = 4.184 kj/mol PLUMED: time: ps PLUMED: charge: e PLUMED: mass: amu PLUMED: using physical units -PLUMED: inside PLUMED, Boltzmann constant is 0.001987 +PLUMED: inside PLUMED, Boltzmann constant is 0.0019872 PLUMED: Action DISTANCE PLUMED: with label dd PLUMED: between atoms 45 48 @@ -44,14 +44,15 @@ PLUMED: Timestep: 0.002000 PLUMED: KbT has not been set by the MD engine PLUMED: It should be set by hand where needed PLUMED: Relevant bibliography: -PLUMED: [1] Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. 185, 604 (2014) +PLUMED: [1] The PLUMED consortium, Nat. Methods 16, 670 (2019) +PLUMED: [2] Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. 185, 604 (2014) PLUMED: Please read and cite where appropriate! PLUMED: Finished setup PLUMED: Cycles Total Average Minumum Maximum -PLUMED: 1 0.020354 0.020354 0.020354 0.020354 -PLUMED: 1 Prepare dependencies 102 0.000256 0.000003 0.000001 0.000006 -PLUMED: 2 Sharing data 102 0.010002 0.000098 0.000078 0.000546 -PLUMED: 3 Waiting for data 102 0.001398 0.000014 0.000011 0.000072 -PLUMED: 4 Calculating (forward loop) 102 0.001797 0.000018 0.000013 0.000058 -PLUMED: 5 Applying (backward loop) 102 0.002666 0.000026 0.000022 0.000062 -PLUMED: 6 Update 102 0.001126 0.000011 0.000007 0.000055 +PLUMED: 1 0.010018 0.010018 0.010018 0.010018 +PLUMED: 1 Prepare dependencies 102 0.000241 0.000002 0.000001 0.000003 +PLUMED: 2 Sharing data 102 0.002132 0.000021 0.000006 0.000151 +PLUMED: 3 Waiting for data 102 0.001640 0.000016 0.000008 0.000067 +PLUMED: 4 Calculating (forward loop) 102 0.000825 0.000008 0.000005 0.000013 +PLUMED: 5 Applying (backward loop) 102 0.000522 0.000005 0.000002 0.000015 +PLUMED: 6 Update 102 0.001755 0.000017 0.000011 0.000067 diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp index d44edc8cbd..f60f162d7b 100644 --- a/lib/gpu/lal_lj_tip4p_long.cpp +++ b/lib/gpu/lal_lj_tip4p_long.cpp @@ -74,11 +74,11 @@ int LJTIP4PLongT::init(const int ntypes, // If atom type constants fit in shared memory use fast kernel int lj_types=ntypes; shared_types=false; -// int max_shared_types=this->device->max_shared_types(); -// if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { -// lj_types=max_shared_types; -// shared_types=true; -// } + int max_shared_types=this->device->max_shared_types(); + if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { + lj_types=max_shared_types; + shared_types=true; + } _lj_types=lj_types; // Allocate a host write buffer for data initialization @@ -202,7 +202,6 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) { GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); - this->k_pair.set_size(GX,BX); if (vflag) { this->ansO.resize_ib(ainum*3); } else { @@ -210,13 +209,25 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) { } this->ansO.zero(); this->device->gpu->sync(); - this->k_pair.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj, + if(shared_types) { + this->k_pair_fast.set_size(GX,BX); + this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &hneight, &m, &TypeO, &TypeH, &alpha, &this->atom->q, &cutsq, &_qqrd2e, &_g_ewald, &cut_coulsq, &cut_coulsqplus, &this->ansO); + } else { + this->k_pair.set_size(GX,BX); + this->k_pair.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, + &hneight, &m, &TypeO, &TypeH, &alpha, + &this->atom->q, &cutsq, &_qqrd2e, &_g_ewald, + &cut_coulsq, &cut_coulsqplus, &this->ansO); + } GX=static_cast(ceil(static_cast(this->ans->inum())/BX)); this->k_pair_distrib.set_size(GX,BX); this->k_pair_distrib.run(&this->atom->x, &this->ans->force, &this->ans->engv, diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu index 147c460795..c101196433 100644 --- a/lib/gpu/lal_lj_tip4p_long.cu +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -572,4 +572,328 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, } // if ii } -__kernel void k_lj_tip4p_long_fast() {} +__kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict lj1_in, + const __global numtyp4 *restrict lj3_in, + const int lj_types, + const __global numtyp *restrict sp_lj_in, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, const int t_per_atom, + __global int *restrict hneigh, + __global numtyp4 *restrict m, + const int typeO, const int typeH, + const numtyp alpha, + const __global numtyp *restrict q_, + const __global numtyp *restrict cutsq, + const numtyp qqrd2e, const numtyp g_ewald, + const numtyp cut_coulsq, const numtyp cut_coulsqplus, + __global acctyp4 *restrict ansO) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + const numtyp eq_zero = 1e-6; + + __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp sp_lj[8]; + if (tid<8) + sp_lj[tid]=sp_lj_in[tid]; + if (tid0) + lj3[tid]=lj3_in[tid]; + } + acctyp energy = (acctyp)0; + acctyp e_coul = (acctyp)0; + acctyp4 f, fO; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + fO.x=(acctyp)0; fO.y=(acctyp)0; fO.z=(acctyp)0; + acctyp virial[6],vO[6]; + for (int i=0; i<6; i++) { + virial[i]=(acctyp)0; + vO[i]=(acctyp)0; + } + + __syncthreads(); + if (ii= inum) { + non_local_oxy = 1; + } + } + + for ( ; nbor0) { + numtyp e = r6inv * (lj3[mtype].x*r6inv-lj3[mtype].y); + energy += factor_lj * (e - lj3[mtype].z); + } + if (vflag>0) { + virial[0] += delx*delx*forcelj; + virial[1] += dely*dely*forcelj; + virial[2] += delz*delz*forcelj; + virial[3] += delx*dely*forcelj; + virial[4] += delx*delz*forcelj; + virial[5] += dely*delz*forcelj; + } + } // if LJ + + if (rsq < cut_coulsqplus) { //cut_coulsqplus + int jH1, jH2, jO; + numtyp qj; fetch(qj,j,q_tex); + numtyp4 x2 = jx; + if(itype == typeO || jtype == typeO) { + if (jtype == typeO) { + jO = j; + jH1 = hneigh[j*4 ]; + jH2 = hneigh[j*4+1]; + x2 = m[j]; + } + delx = x1.x-x2.x; + dely = x1.y-x2.y; + delz = x1.z-x2.z; + rsq = delx*delx+dely*dely+delz*delz; + } + if (rsq < cut_coulsq) { + numtyp r2inv = ucl_recip(rsq); + numtyp r = ucl_rsqrt(r2inv); + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + + numtyp prefactor = qj; + prefactor *= qqrd2e*qtmp/r; + numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul); + + if (itype == typeH) { + f.x += delx * force_coul; + f.y += dely * force_coul; + f.z += delz * force_coul; + f.w += 0; + } else { + fO.x += delx * force_coul; + fO.y += dely * force_coul; + fO.z += delz * force_coul; + fO.w += 0; + } + if (eflag>0) { + e_coul += prefactor*(_erfc-factor_coul); + } + if (vflag>0) { + acctyp4 fd; + fd.x = delx*force_coul; + fd.y = dely*force_coul; + fd.z = delz*force_coul; + if (itype == typeH) { + if (jtype == typeH) { + virial[0] += delx*fd.x; + virial[1] += dely*fd.y; + virial[2] += delz*fd.z; + virial[3] += delx*fd.y; + virial[4] += delx*fd.z; + virial[5] += dely*fd.z; + } else { + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 vdj; + numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); + numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); + numtyp4 xjO; fetch4(xjO,jO,pos_tex); + vdj.x = xjO.x*cO + xjH1.x*cH + xjH2.x*cH; + vdj.y = xjO.y*cO + xjH1.y*cH + xjH2.y*cH; + vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH; + //vdj.w = vdj.w; + virial[0] += (ix.x - vdj.x)*fd.x; + virial[1] += (ix.y - vdj.y)*fd.y; + virial[2] += (ix.z - vdj.z)*fd.z; + virial[3] += (ix.x - vdj.x)*fd.y; + virial[4] += (ix.x - vdj.x)*fd.z; + virial[5] += (ix.y - vdj.y)*fd.z; + } + } else { + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 vdi, vdj; + numtyp4 xH1; fetch4(xH1,iH1,pos_tex); + numtyp4 xH2; fetch4(xH2,iH2,pos_tex); + numtyp4 xO; fetch4(xO,iO,pos_tex); + vdi.x = xO.x*cO + xH1.x*cH + xH2.x*cH; + vdi.y = xO.y*cO + xH1.y*cH + xH2.y*cH; + vdi.z = xO.z*cO + xH1.z*cH + xH2.z*cH; + //vdi.w = vdi.w; + if (jtype != typeH) { + numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); + numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); + numtyp4 xjO; fetch4(xjO,jO,pos_tex); + vdj.x = xjO.x*cO + xjH1.x*cH + xjH2.x*cH; + vdj.y = xjO.y*cO + xjH1.y*cH + xjH2.y*cH; + vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH; + //vdj.w = vdj.w; + } else vdj = jx; + vO[0] += 0.5*(vdi.x - vdj.x)*fd.x; + vO[1] += 0.5*(vdi.y - vdj.y)*fd.y; + vO[2] += 0.5*(vdi.z - vdj.z)*fd.z; + vO[3] += 0.5*(vdi.x - vdj.x)*fd.y; + vO[4] += 0.5*(vdi.x - vdj.x)*fd.z; + vO[5] += 0.5*(vdi.y - vdj.y)*fd.z; + } + } + } + if (non_local_oxy == 1) { + if (iO == j) { + x2 = ix; + qj = qtmp; + } + numtyp4 x1m = m[iO]; + delx = x1m.x-x2.x; + dely = x1m.y-x2.y; + delz = x1m.z-x2.z; + rsq = delx*delx+dely*dely+delz*delz; + if (rsq < cut_coulsq) { + numtyp r2inv = ucl_recip(rsq); + numtyp r = ucl_rsqrt(r2inv); + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + + numtyp prefactor = qj; + prefactor *= qqrd2e*x1m.w/r; + numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul); + + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 fd; + fd.x = delx * force_coul * cH; + fd.y = dely * force_coul * cH; + fd.z = delz * force_coul * cH; + + f.x += fd.x; + f.y += fd.y; + f.z += fd.z; + + if (eflag>0) { + e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha; + } + if (vflag>0) { + numtyp4 xH1; fetch4(xH1,iH1,pos_tex); + numtyp4 xH2; fetch4(xH2,iH2,pos_tex); + numtyp4 xO; fetch4(xO,iO,pos_tex); + + virial[0] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.x; + virial[1] += ((xO.y*cO + xH1.y*cH + xH2.y*cH) - x2.y) * fd.y; + virial[2] += ((xO.z*cO + xH1.z*cH + xH2.z*cH) - x2.z) * fd.z; + virial[3] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.y; + virial[4] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.z; + virial[5] += ((xO.y*cO + xH1.y*cH + xH2.y*cH) - x2.y) * fd.z; + } + } + } + } // if cut_coulsqplus + } // for nbor + if (t_per_atom>1) { +#if (ARCH < 300) + __local acctyp red_acc[6][BLOCK_PAIR]; + red_acc[0][tid]=fO.x; + red_acc[1][tid]=fO.y; + red_acc[2][tid]=fO.z; + red_acc[3][tid]=fO.w; + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + if (offset < s) { + for (int r=0; r<4; r++) + red_acc[r][tid] += red_acc[r][tid+s]; + } + } + fO.x=red_acc[0][tid]; + fO.y=red_acc[1][tid]; + fO.z=red_acc[2][tid]; + fO.w=red_acc[3][tid]; + if (vflag>0) { + for (int r=0; r<6; r++) red_acc[r][tid]=vO[r]; + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + if (offset < s) { + for (int r=0; r<6; r++) + red_acc[r][tid] += red_acc[r][tid+s]; + } + } + for (int r=0; r<6; r++) vO[r]=red_acc[r][tid]; + } +#else + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + fO.x += shfl_xor(fO.x, s, t_per_atom); + fO.y += shfl_xor(fO.y, s, t_per_atom); + fO.z += shfl_xor(fO.z, s, t_per_atom); + fO.w += shfl_xor(fO.w, s, t_per_atom); + } + if (vflag>0) { + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + for (int r=0; r<6; r++) + vO[r] += shfl_xor(vO[r], s, t_per_atom); + } + } +#endif + } + if(offset == 0) { + ansO[i] = fO; + if (vflag>0) { + ansO[inum + i].x = vO[0]; + ansO[inum + i].y = vO[1]; + ansO[inum + i].z = vO[2]; + ansO[inum*2 + i].x = vO[3]; + ansO[inum*2 + i].y = vO[4]; + ansO[inum*2 + i].z = vO[5]; + } + } + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); + } // if ii +} diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 668e681b3c..b6b00d1511 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -17,7 +17,7 @@ parser = ArgumentParser(prog='Install.py', # settings -version = "2.5.3" +version = "2.6.0" mode = "static" # help message @@ -46,6 +46,8 @@ checksums = { \ '2.5.1' : 'c2a7b519e32197a120cdf47e0f194f81', \ '2.5.2' : 'bd2f18346c788eb54e1e52f4f6acf41a', \ '2.5.3' : 'de30d6e7c2dcc0973298e24a6da24286', \ + '2.5.4' : 'f31b7d16a4be2e30aa7d5c19c3d37853', \ + '2.6.0' : '204d2edae58d9b10ba3ad460cad64191', \ } # parse and process arguments diff --git a/lib/qmmm/Makefile.gfortran b/lib/qmmm/Makefile.gfortran index 717922b4b6..9b43d2eaa0 100644 --- a/lib/qmmm/Makefile.gfortran +++ b/lib/qmmm/Makefile.gfortran @@ -7,9 +7,9 @@ EXTRAMAKE = Makefile.lammps.empty QETOPDIR=$(HOME)/compile/espresso # import compiler settings from Quantum ESPRESSO -sinclude $(QETOPDIR)/make.sys +sinclude $(QETOPDIR)/make.inc -# FLAGS for c++ OpenMPI 1.8.8 or later when QE was compiled with GNU Fortran 4.x +# FLAGS for c++ OpenMPI 3.x.x or later when QE was compiled with GNU Fortran 6.x or 7.x MPICXX=mpicxx MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g -fPIC\ -I../../src -I$(QETOPDIR)/COUPLE/include @@ -24,13 +24,21 @@ $(QETOPDIR)/Modules/libqemod.a # part 2: lo-level libraries for all of Q-E LIBOBJS = \ $(QETOPDIR)/FFTXlib/libqefft.a \ +$(QETOPDIR)/dft-d3/libdftd3qe.a \ +$(QETOPDIR)/KS_Solvers/PPCG/libppcg.a \ +$(QETOPDIR)/KS_Solvers/CG/libcg.a \ +$(QETOPDIR)/KS_Solvers/Davidson/libdavid.a \ +$(QETOPDIR)/UtilXlib/libutil.a \ $(QETOPDIR)/LAXlib/libqela.a \ $(QETOPDIR)/clib/clib.a \ $(QETOPDIR)/iotk/src/libiotk.a +# foxlibs + +LIBS += -L${QETOPDIR}/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -L${LAPACK_LIB} -L${BLAS_LIB} -llapack -lblas # part 3: add-on libraries and main library for LAMMPS sinclude ../../src/Makefile.package -LAMMPSCFG = openmpi-omp +LAMMPSCFG = mpi LAMMPSLIB = ../../src/liblammps_$(LAMMPSCFG).a # part 4: local QM/MM library and progams diff --git a/lib/qmmm/Makefile.ifort b/lib/qmmm/Makefile.ifort index d03e67b8a0..1a4f4b600e 100644 --- a/lib/qmmm/Makefile.ifort +++ b/lib/qmmm/Makefile.ifort @@ -3,17 +3,20 @@ # this file will be copied to Makefile.lammps EXTRAMAKE = Makefile.lammps.empty -# top level directory of Quantum ESPRESSO 5.4.1 or later +# top level directory of Quantum ESPRESSO 6.4 or later QETOPDIR=$(HOME)/compile/espresso # import compiler settings from Quantum ESPRESSO -sinclude $(QETOPDIR)/make.sys +sinclude $(QETOPDIR)/make.inc # FLAGS for c++ with IntelMPI when QE was compiled with Intel Fortran -MPICXX=icpc -MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g -fPIC\ - -I../../src -I$(QETOPDIR)/COUPLE/include -I${INTELMPI_HOME}/include64 -MPILIBS=-openmp -L${INTELMPI_HOME}/lib64 -lz -lifcore -L$(I_MPI_ROOT)/lib64 -lmpi -lmpiif + +MPICXX=mpiicpc +MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -DFC_ABORT_ARG -O2 -Wall -g -fPIC -I${INTEL_HOME}/include -I${INTELMPI_HOME}/include64 \ + -I../../src -I$(QETOPDIR)/COUPLE/include -I$(QETOPDIR)/LAXlib -I$(QETOPDIR)/UtilXlib -I$(QETOPDIR)/FoX/finclude -tbb + +MPILIBS=-qopenmp -L${INTELMPI_HOME}/lib64 -lz -lifcore -lifport -L$(I_MPI_ROOT)/lib64 -lmpi -lmpifort + # location of required libraries # part 1: hi-level libraries for building pw.x @@ -24,13 +27,20 @@ $(QETOPDIR)/Modules/libqemod.a # part 2: lo-level libraries for all of Q-E LIBOBJS = \ $(QETOPDIR)/FFTXlib/libqefft.a \ +$(QETOPDIR)/dft-d3/libdftd3qe.a \ +$(QETOPDIR)/KS_Solvers/PPCG/libppcg.a \ +$(QETOPDIR)/KS_Solvers/CG/libcg.a \ +$(QETOPDIR)/KS_Solvers/Davidson/libdavid.a \ +$(QETOPDIR)/UtilXlib/libutil.a \ $(QETOPDIR)/LAXlib/libqela.a \ $(QETOPDIR)/clib/clib.a \ $(QETOPDIR)/iotk/src/libiotk.a +# foxlibs +LIBS += -L${QETOPDIR}/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -mkl -ltbbmalloc # part 3: add-on libraries and main library for LAMMPS sinclude ../../src/Makefile.package -LAMMPSCFG = galileo-omp +LAMMPSCFG =intel_cpu LAMMPSLIB = ../../src/liblammps_$(LAMMPSCFG).a # part 4: local QM/MM library and progams diff --git a/lib/qmmm/README b/lib/qmmm/README index 2746c9e86e..9046cf59de 100644 --- a/lib/qmmm/README +++ b/lib/qmmm/README @@ -4,7 +4,7 @@ Axel Kohlmeyer, akohlmey@gmail.com Temple University, Philadelphia and ICTP, Trieste with contributions by -Carlo Cavazzoni & Mariella Ippolito +Mariella Ippolito & Carlo Cavazzoni Cineca, Italy This library provides the basic glue code to combine LAMMPS with the @@ -32,9 +32,7 @@ and 4 manually, as outlined below. WARNING: This is experimental code under developement and is provided at this early stage to encourage others to write interfaces to other QM codes. Please test *very* carefully before using this software for -production calculations. At the time of the last update of this README -(July 2016) you have to download a QE snapshot (revision 12611) from -the QE subversion repository. +production calculations. At this point, both mechanical and multipole based electrostatic coupling have been successfully tested on a cluster of water @@ -70,12 +68,7 @@ to confirm that the classical part of the code is set up correctly. Step 3) Build a standalone pw.x executable in the Quantum ESPRESSO directory -and also make the "couple" target. At the time of this writing -(July 2016) you have to download a QE snapshot (revision 12611) -from the SVN repository, since no official release with the -completed QM/MM support code has been made available yet. The current -plan is to have a usable QM/MM interface released with the next -Quantum ESPRESSO release version 6.0. Building the standalone pw.x +and also make the "couple" target. Building the standalone pw.x binary is also needed to confirm that corresponding QM input is working correctly and to run test calculations on QM atoms only. diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index 39d34420a8..1b548edab6 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -177,6 +177,10 @@ void PairBornCoulLongGPU::init_style() error->all(FLERR,"Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; + // setup force tables + + if (ncoultablebits) init_tables(cut_coul,cut_respa); + int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index e30230d5a0..7e59562ebf 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -173,6 +173,10 @@ void PairBuckCoulLongGPU::init_style() error->all(FLERR,"Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; + // setup force tables + + if (ncoultablebits) init_tables(cut_coul,cut_respa); + int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index 4ee776b4ff..96ba4e0a09 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -170,6 +170,10 @@ void PairLJClass2CoulLongGPU::init_style() error->all(FLERR,"Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; + // setup force tables + + if (ncoultablebits) init_tables(cut_coul,cut_respa); + int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index e0b1c92821..540389f599 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -85,6 +85,8 @@ action comm_kokkos.cpp action comm_kokkos.h action comm_tiled_kokkos.cpp action comm_tiled_kokkos.h +action compute_orientorder_atom_kokkos.cpp +action compute_orientorder_atom_kokkos.h action compute_temp_kokkos.cpp action compute_temp_kokkos.h action dihedral_charmm_kokkos.cpp dihedral_charmm.cpp diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp new file mode 100644 index 0000000000..7915e4faa9 --- /dev/null +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -0,0 +1,698 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Stan Moore (SNL) +------------------------------------------------------------------------- */ + +#include "compute_orientorder_atom_kokkos.h" +#include +#include +#include +#include "atom_kokkos.h" +#include "update.h" +#include "modify.h" +#include "neighbor_kokkos.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "force.h" +#include "pair.h" +#include "comm.h" +#include "memory_kokkos.h" +#include "error.h" +#include "math_const.h" +#include "atom_masks.h" +#include "kokkos.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace std; + +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + +#define QEPSILON 1.0e-6 + +/* ---------------------------------------------------------------------- */ + +template +ComputeOrientOrderAtomKokkos::ComputeOrientOrderAtomKokkos(LAMMPS *lmp, int narg, char **arg) : + ComputeOrientOrderAtom(lmp, narg, arg) +{ + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; +} + +/* ---------------------------------------------------------------------- */ + +template +ComputeOrientOrderAtomKokkos::~ComputeOrientOrderAtomKokkos() +{ + if (copymode) return; + + memoryKK->destroy_kokkos(k_qnarray,qnarray); +} + +/* ---------------------------------------------------------------------- */ + +template +void ComputeOrientOrderAtomKokkos::init() +{ + ComputeOrientOrderAtom::init(); + + d_qlist = t_sna_1i("orientorder/atom:qlist",nqlist); + auto h_qlist = Kokkos::create_mirror_view(d_qlist); + for (int i = 0; i < nqlist; i++) + h_qlist(i) = qlist[i]; + Kokkos::deep_copy(d_qlist,h_qlist); + + // need an occasional full neighbor list + + // irequest = neigh request made by parent class + + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; +} + +/* ---------------------------------------------------------------------- */ + +template +struct FindMaxNumNeighs { + typedef DeviceType device_type; + NeighListKokkos k_list; + + FindMaxNumNeighs(NeighListKokkos* nl): k_list(*nl) {} + ~FindMaxNumNeighs() {k_list.copymode = 1;} + + KOKKOS_INLINE_FUNCTION + void operator() (const int& ii, int& maxneigh) const { + const int i = k_list.d_ilist[ii]; + const int num_neighs = k_list.d_numneigh[i]; + if (maxneigh < num_neighs) maxneigh = num_neighs; + } +}; + +/* ---------------------------------------------------------------------- */ + +template +void ComputeOrientOrderAtomKokkos::compute_peratom() +{ + invoked_peratom = update->ntimestep; + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + inum = list->inum; + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + + maxneigh = 0; + Kokkos::parallel_reduce("ComputeOrientOrderAtomKokkos::find_max_neighs",inum, FindMaxNumNeighs(k_list), Kokkos::Experimental::Max(maxneigh)); + + // grow order parameter array if necessary + + if (atom->nmax > nmax) { + memoryKK->destroy_kokkos(k_qnarray,qnarray); + nmax = atom->nmax; + memoryKK->create_kokkos(k_qnarray,qnarray,nmax,ncol,"orientorder/atom:qnarray"); + array_atom = qnarray; + d_qnarray = k_qnarray.template view(); + + d_qnm = t_sna_3c("orientorder/atom:qnm",nmax,nqlist,2*qmax+1); + d_ncount = t_sna_1i("orientorder/atom:ncount",nmax); + + // insure distsq and nearest arrays are long enough + + if (maxneigh > d_distsq.extent(1)) { + d_distsq = t_sna_2d_lr("orientorder/atom:distsq",nmax,maxneigh); + d_nearest = t_sna_2i_lr("orientorder/atom:nearest",nmax,maxneigh); + d_rlist = t_sna_3d_lr("orientorder/atom:rlist",nmax,maxneigh,3); + + d_distsq_um = d_distsq; + d_rlist_um = d_rlist; + d_nearest_um = d_nearest; + } + } + + // compute order parameter for each atom in group + // use full neighbor list to count atoms less than cutoff + + atomKK->sync(execution_space,X_MASK|MASK_MASK); + x = atomKK->k_x.view(); + mask = atomKK->k_mask.view(); + + Kokkos::deep_copy(d_qnm,{0.0,0.0}); + + int vector_length = 1; + int team_size = 1; + int team_size_max = Kokkos::TeamPolicy::team_size_max(*this); +#ifdef KOKKOS_ENABLE_CUDA + team_size = 32;//maxneigh; + if (team_size*vector_length > team_size_max) + team_size = team_size_max/vector_length; +#endif + + copymode = 1; + + //Neigh + typename Kokkos::TeamPolicy policy_neigh(inum,team_size,vector_length); + Kokkos::parallel_for("ComputeOrientOrderAtomNeigh",policy_neigh,*this); + + //Select3 + typename Kokkos::RangePolicy policy_select3(0,inum); + Kokkos::parallel_for("ComputeOrientOrderAtomSelect3",policy_select3,*this); + + //BOOP1 + typename Kokkos::TeamPolicy policy_boop1(((inum+team_size-1)/team_size)*maxneigh,team_size,vector_length); + Kokkos::parallel_for("ComputeOrientOrderAtomBOOP1",policy_boop1,*this); + + //BOOP2 + typename Kokkos::RangePolicy policy_boop2(0,inum); + Kokkos::parallel_for("ComputeOrientOrderAtomBOOP2",policy_boop2,*this); + + copymode = 0; + + k_qnarray.template modify(); + k_qnarray.template sync(); +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void ComputeOrientOrderAtomKokkos::operator() (TagComputeOrientOrderAtomNeigh,const typename Kokkos::TeamPolicy::member_type& team) const +{ + const int ii = team.league_rank(); + const int i = d_ilist[ii]; + if (mask[i] & groupbit) { + const X_FLOAT xtmp = x(i,0); + const X_FLOAT ytmp = x(i,1); + const X_FLOAT ztmp = x(i,2); + const int jnum = d_numneigh[i]; + + // loop over list of all neighbors within force cutoff + // distsq[] = distance sq to each + // rlist[] = distance vector to each + // nearest[] = atom indices of neighbors + + int ncount = 0; + Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,jnum), + [&] (const int jj, int& count) { + Kokkos::single(Kokkos::PerThread(team), [&] (){ + int j = d_neighbors(i,jj); + j &= NEIGHMASK; + const F_FLOAT delx = x(j,0) - xtmp; + const F_FLOAT dely = x(j,1) - ytmp; + const F_FLOAT delz = x(j,2) - ztmp; + const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; + if (rsq < cutsq) + count++; + }); + },ncount); + + d_ncount(ii) = ncount; + + if (team.team_rank() == 0) + Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,jnum), + [&] (const int jj, int& offset, bool final) { + int j = d_neighbors(i,jj); + j &= NEIGHMASK; + const F_FLOAT delx = x(j,0) - xtmp; + const F_FLOAT dely = x(j,1) - ytmp; + const F_FLOAT delz = x(j,2) - ztmp; + const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; + if (rsq < cutsq) { + if (final) { + d_distsq(ii,offset) = rsq; + d_rlist(ii,offset,0) = delx; + d_rlist(ii,offset,1) = dely; + d_rlist(ii,offset,2) = delz; + d_nearest(ii,offset) = j; + } + offset++; + } + }); + } +} + +template +KOKKOS_INLINE_FUNCTION +void ComputeOrientOrderAtomKokkos::operator() (TagComputeOrientOrderAtomSelect3,const int& ii) const { + + const int i = d_ilist[ii]; + const int ncount = d_ncount(ii); + + // if not nnn neighbors, order parameter = 0; + + if ((ncount == 0) || (ncount < nnn)) { + for (int jj = 0; jj < ncol; jj++) + d_qnarray(i,jj) = 0.0; + return; + } + + // if nnn > 0, use only nearest nnn neighbors + + if (nnn > 0) { + select3(nnn, ncount, ii); + d_ncount(ii) = nnn; + } +} + +template +KOKKOS_INLINE_FUNCTION +void ComputeOrientOrderAtomKokkos::operator() (TagComputeOrientOrderAtomBOOP1,const typename Kokkos::TeamPolicy::member_type& team) const { + + // Extract the atom number + int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); + if (ii >= inum) return; + + // Extract the neighbor number + const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size()); + const int ncount = d_ncount(ii); + if (jj >= ncount) return; + + // if not nnn neighbors, order parameter = 0; + + if ((ncount == 0) || (ncount < nnn)) + return; + + calc_boop1(ncount, ii, jj); +} + +template +KOKKOS_INLINE_FUNCTION +void ComputeOrientOrderAtomKokkos::operator() (TagComputeOrientOrderAtomBOOP2,const int& ii) const { + const int i = d_ilist[ii]; + const int ncount = d_ncount(ii); + calc_boop2(ncount, ii); +} + + +/* ---------------------------------------------------------------------- + select3 routine from Numerical Recipes (slightly modified) + find k smallest values in array of length n + sort auxiliary arrays at same time +------------------------------------------------------------------------- */ + +// Use no-op do while to create single statement + +#define SWAP(view,i,j) do { \ + tmp = view(i); view(i) = view(j); view(j) = tmp; \ + } while(0) + +#define ISWAP(view,i,j) do { \ + itmp = view(i); view(i) = view(j); view(j) = itmp; \ + } while(0) + +#define SWAP3(view,i,j) do { \ + tmp = view(i,0); view(i,0) = view(j,0); view(j,0) = tmp; \ + tmp = view(i,1); view(i,1) = view(j,1); view(j,1) = tmp; \ + tmp = view(i,2); view(i,2) = view(j,2); view(j,2) = tmp; \ + } while(0) + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void ComputeOrientOrderAtomKokkos::select3(int k, int n, int iatom) const +{ + int i,ir,j,l,mid,ia,itmp; + double a,tmp,a3[3]; + + auto arr = Kokkos::subview(d_distsq_um, iatom, Kokkos::ALL); + auto iarr = Kokkos::subview(d_nearest_um, iatom, Kokkos::ALL); + auto arr3 = Kokkos::subview(d_rlist_um, iatom, Kokkos::ALL, Kokkos::ALL); + + l = 0; + ir = n-1; + for (;;) { + if (ir <= l+1) { + if (ir == l+1 && arr[ir] < arr[l]) { + SWAP(arr,l,ir); + ISWAP(iarr,l,ir); + SWAP3(arr3,l,ir); + } + return; + } else { + mid=((l+ir+2) >> 1) - 1; + SWAP(arr,mid,l+1); + ISWAP(iarr,mid,l+1); + SWAP3(arr3,mid,l+1); + if (arr[l] > arr[ir]) { + SWAP(arr,l,ir); + ISWAP(iarr,l,ir); + SWAP3(arr3,l,ir); + } + if (arr[l+1] > arr[ir]) { + SWAP(arr,l+1,ir); + ISWAP(iarr,l+1,ir); + SWAP3(arr3,l+1,ir); + } + if (arr[l] > arr[l+1]) { + SWAP(arr,l,l+1); + ISWAP(iarr,l,l+1); + SWAP3(arr3,l,l+1); + } + i = l+1; + j = ir; + a = arr[l+1]; + ia = iarr[l+1]; + a3[0] = arr3(l+1,0); + a3[1] = arr3(l+1,1); + a3[2] = arr3(l+1,2); + for (;;) { + do i++; while (arr[i] < a); + do j--; while (arr[j] > a); + if (j < i) break; + SWAP(arr,i,j); + ISWAP(iarr,i,j); + SWAP3(arr3,i,j); + } + arr[l+1] = arr[j]; + arr[j] = a; + iarr[l+1] = iarr[j]; + iarr[j] = ia; + arr3(l+1,0) = arr3(j,0); + arr3(l+1,1) = arr3(j,1); + arr3(l+1,2) = arr3(j,2); + arr3(j,0) = a3[0]; + arr3(j,1) = a3[1]; + arr3(j,2) = a3[2]; + if (j+1 >= k) ir = j-1; + if (j+1 <= k) l = i; + } + } +} + +/* ---------------------------------------------------------------------- + calculate the bond orientational order parameters +------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void ComputeOrientOrderAtomKokkos::calc_boop1(int ncount, int iatom, int ineigh) const +{ + const double r0 = d_rlist(iatom,ineigh,0); + const double r1 = d_rlist(iatom,ineigh,1); + const double r2 = d_rlist(iatom,ineigh,2); + const double rmag = sqrt(r0*r0 + r1*r1 + r2*r2); + if(rmag <= MY_EPSILON) { + return; + } + + const double costheta = r2 / rmag; + SNAcomplex expphi = {r0,r1}; + const double rxymag = sqrt(expphi.re*expphi.re+expphi.im*expphi.im); + if(rxymag <= MY_EPSILON) { + expphi.re = 1.0; + expphi.im = 0.0; + } else { + const double rxymaginv = 1.0/rxymag; + expphi.re *= rxymaginv; + expphi.im *= rxymaginv; + } + + for (int il = 0; il < nqlist; il++) { + const int l = d_qlist[il]; + + //d_qnm(iatom,il,l).re += polar_prefactor(l, 0, costheta); + const double polar_pf = polar_prefactor(l, 0, costheta); + Kokkos::atomic_add(&(d_qnm(iatom,il,l).re), polar_pf); + SNAcomplex expphim = {expphi.re,expphi.im}; + for(int m = 1; m <= +l; m++) { + const double prefactor = polar_prefactor(l, m, costheta); + SNAcomplex c = {prefactor * expphim.re, prefactor * expphim.im}; + //d_qnm(iatom,il,m+l).re += c.re; + //d_qnm(iatom,il,m+l).im += c.im; + Kokkos::atomic_add(&(d_qnm(iatom,il,m+l).re), c.re); + Kokkos::atomic_add(&(d_qnm(iatom,il,m+l).im), c.im); + if(m & 1) { + //d_qnm(iatom,il,-m+l).re -= c.re; + //d_qnm(iatom,il,-m+l).im += c.im; + Kokkos::atomic_add(&(d_qnm(iatom,il,-m+l).re), -c.re); + Kokkos::atomic_add(&(d_qnm(iatom,il,-m+l).im), c.im); + } else { + //d_qnm(iatom,il,-m+l).re += c.re; + //d_qnm(iatom,il,-m+l).im -= c.im; + Kokkos::atomic_add(&(d_qnm(iatom,il,-m+l).re), c.re); + Kokkos::atomic_add(&(d_qnm(iatom,il,-m+l).im), -c.im); + } + SNAcomplex tmp; + tmp.re = expphim.re*expphi.re - expphim.im*expphi.im; + tmp.im = expphim.re*expphi.im + expphim.im*expphi.re; + expphim.re = tmp.re; + expphim.im = tmp.im; + } + } +} + +/* ---------------------------------------------------------------------- + calculate the bond orientational order parameters +------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int iatom) const +{ + // convert sums to averages + + double facn = 1.0 / ncount; + for (int il = 0; il < nqlist; il++) { + int l = d_qlist[il]; + for(int m = 0; m < 2*l+1; m++) { + d_qnm(iatom,il,m).re *= facn; + d_qnm(iatom,il,m).im *= facn; + } + } + + // calculate Q_l + // NOTE: optional W_l_hat and components of Q_qlcomp use these stored Q_l values + + int jj = 0; + for (int il = 0; il < nqlist; il++) { + int l = d_qlist[il]; + double qnormfac = sqrt(MY_4PI/(2*l+1)); + double qm_sum = 0.0; + for(int m = 0; m < 2*l+1; m++) + qm_sum += d_qnm(iatom,il,m).re*d_qnm(iatom,il,m).re + d_qnm(iatom,il,m).im*d_qnm(iatom,il,m).im; + d_qnarray(iatom,jj++) = qnormfac * sqrt(qm_sum); + } + + // calculate W_l + + if (wlflag) { + int idxcg_count = 0; + for (int il = 0; il < nqlist; il++) { + int l = d_qlist[il]; + double wlsum = 0.0; + for(int m1 = 0; m1 < 2*l+1; m1++) { + for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) { + int m = m1 + m2 - l; + SNAcomplex qm1qm2; + qm1qm2.re = d_qnm(iatom,il,m1).re*d_qnm(iatom,il,m2).re - d_qnm(iatom,il,m1).im*d_qnm(iatom,il,m2).im; + qm1qm2.im = d_qnm(iatom,il,m1).re*d_qnm(iatom,il,m2).im + d_qnm(iatom,il,m1).im*d_qnm(iatom,il,m2).re; + wlsum += (qm1qm2.re*d_qnm(iatom,il,m).re + qm1qm2.im*d_qnm(iatom,il,m).im)*d_cglist[idxcg_count]; + idxcg_count++; + } + } + d_qnarray(iatom,jj++) = wlsum/sqrt(2.0*l+1.0); + } + } + + // calculate W_l_hat + + if (wlhatflag) { + int idxcg_count = 0; + for (int il = 0; il < nqlist; il++) { + int l = d_qlist[il]; + double wlsum = 0.0; + for(int m1 = 0; m1 < 2*l+1; m1++) { + for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) { + const int m = m1 + m2 - l; + SNAcomplex qm1qm2; + qm1qm2.re = d_qnm(iatom,il,m1).re*d_qnm(iatom,il,m2).re - d_qnm(iatom,il,m1).im*d_qnm(iatom,il,m2).im; + qm1qm2.im = d_qnm(iatom,il,m1).re*d_qnm(iatom,il,m2).im + d_qnm(iatom,il,m1).im*d_qnm(iatom,il,m2).re; + wlsum += (qm1qm2.re*d_qnm(iatom,il,m).re + qm1qm2.im*d_qnm(iatom,il,m).im)*d_cglist[idxcg_count]; + idxcg_count++; + } + } + // Whats = [w/(q/np.sqrt(np.pi * 4 / (2 * l + 1)))**3 if abs(q) > 1.0e-6 else 0.0 for l,q,w in zip(range(1,max_l+1),Qs,Ws)] + if (d_qnarray(iatom,il) < QEPSILON) + d_qnarray(iatom,jj++) = 0.0; + else { + const double qnormfac = sqrt(MY_4PI/(2*l+1)); + const double qnfac = qnormfac/d_qnarray(iatom,il); + d_qnarray(iatom,jj++) = wlsum/sqrt(2.0*l+1.0)*(qnfac*qnfac*qnfac); + } + } + } + + // Calculate components of Q_l, for l=qlcomp + + if (qlcompflag) { + const int il = iqlcomp; + const int l = qlcomp; + if (d_qnarray(iatom,il) < QEPSILON) + for(int m = 0; m < 2*l+1; m++) { + d_qnarray(iatom,jj++) = 0.0; + d_qnarray(iatom,jj++) = 0.0; + } + else { + const double qnormfac = sqrt(MY_4PI/(2*l+1)); + const double qnfac = qnormfac/d_qnarray(iatom,il); + for(int m = 0; m < 2*l+1; m++) { + d_qnarray(iatom,jj++) = d_qnm(iatom,il,m).re * qnfac; + d_qnarray(iatom,jj++) = d_qnm(iatom,il,m).im * qnfac; + } + } + } + +} + +/* ---------------------------------------------------------------------- + polar prefactor for spherical harmonic Y_l^m, where + Y_l^m (theta, phi) = prefactor(l, m, cos(theta)) * exp(i*m*phi) +------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +double ComputeOrientOrderAtomKokkos::polar_prefactor(int l, int m, double costheta) const +{ + const int mabs = abs(m); + + double prefactor = 1.0; + for (int i=l-mabs+1; i < l+mabs+1; ++i) + prefactor *= static_cast(i); + + prefactor = sqrt(static_cast(2*l+1)/(MY_4PI*prefactor)) + * associated_legendre(l,mabs,costheta); + + if ((m < 0) && (m % 2)) prefactor = -prefactor; + + return prefactor; +} + +/* ---------------------------------------------------------------------- + associated legendre polynomial +------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +double ComputeOrientOrderAtomKokkos::associated_legendre(int l, int m, double x) const +{ + if (l < m) return 0.0; + + double p(1.0), pm1(0.0), pm2(0.0); + + if (m != 0) { + const double sqx = sqrt(1.0-x*x); + for (int i=1; i < m+1; ++i) + p *= static_cast(2*i-1) * sqx; + } + + for (int i=m+1; i < l+1; ++i) { + pm2 = pm1; + pm1 = p; + p = (static_cast(2*i-1)*x*pm1 + - static_cast(i+m-1)*pm2) / static_cast(i-m); + } + + return p; +} + +/* ---------------------------------------------------------------------- + assign Clebsch-Gordan coefficients + using the quasi-binomial formula VMK 8.2.1(3) + specialized for case j1=j2=j=l +------------------------------------------------------------------------- */ + +template +void ComputeOrientOrderAtomKokkos::init_clebsch_gordan() +{ + double sum,dcg,sfaccg, sfac1, sfac2; + int m, aa2, bb2, cc2; + int ifac, idxcg_count; + + idxcg_count = 0; + for (int il = 0; il < nqlist; il++) { + int l = qlist[il]; + for(int m1 = 0; m1 < 2*l+1; m1++) + for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) + idxcg_count++; + } + idxcg_max = idxcg_count; + d_cglist = t_sna_1d("orientorder/atom:d_cglist",idxcg_max); + auto h_cglist = Kokkos::create_mirror_view(d_cglist); + + idxcg_count = 0; + for (int il = 0; il < nqlist; il++) { + int l = qlist[il]; + for(int m1 = 0; m1 < 2*l+1; m1++) { + aa2 = m1 - l; + for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) { + bb2 = m2 - l; + m = aa2 + bb2 + l; + + sum = 0.0; + for (int z = MAX(0, MAX(-aa2, bb2)); + z <= MIN(l, MIN(l - aa2, l + bb2)); z++) { + ifac = z % 2 ? -1 : 1; + sum += ifac / + (factorial(z) * + factorial(l - z) * + factorial(l - aa2 - z) * + factorial(l + bb2 - z) * + factorial(aa2 + z) * + factorial(-bb2 + z)); + } + + cc2 = m - l; + sfaccg = sqrt(factorial(l + aa2) * + factorial(l - aa2) * + factorial(l + bb2) * + factorial(l - bb2) * + factorial(l + cc2) * + factorial(l - cc2) * + (2*l + 1)); + + sfac1 = factorial(3*l + 1); + sfac2 = factorial(l); + dcg = sqrt(sfac2*sfac2*sfac2 / sfac1); + + h_cglist[idxcg_count] = sum * dcg * sfaccg; + idxcg_count++; + } + } + } + Kokkos::deep_copy(d_cglist,h_cglist); +} + +namespace LAMMPS_NS { +template class ComputeOrientOrderAtomKokkos; +#ifdef KOKKOS_ENABLE_CUDA +template class ComputeOrientOrderAtomKokkos; +#endif +} diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.h b/src/KOKKOS/compute_orientorder_atom_kokkos.h new file mode 100644 index 0000000000..b0e96df0ec --- /dev/null +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.h @@ -0,0 +1,150 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(orientorder/atom/kk,ComputeOrientOrderAtomKokkos) +ComputeStyle(orientorder/atom/kk/device,ComputeOrientOrderAtomKokkos) +ComputeStyle(orientorder/atom/kk/host,ComputeOrientOrderAtomKokkos) + +#else + +#ifndef LMP_COMPUTE_ORIENTORDER_ATOM_KOKKOS_H +#define LMP_COMPUTE_ORIENTORDER_ATOM_KOKKOS_H + +#include "compute_orientorder_atom.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +typedef double SNAreal; + +struct alignas(2*sizeof(SNAreal)) SNAcomplex{ + SNAreal re, im; + + KOKKOS_INLINE_FUNCTION + SNAcomplex() : re(0),im(0) + {} + + KOKKOS_INLINE_FUNCTION + SNAcomplex(SNAreal real_in, SNAreal imag_in) + :re(real_in),im(imag_in) + {} +}; + +struct TagComputeOrientOrderAtomNeigh{}; +struct TagComputeOrientOrderAtomSelect3{}; +struct TagComputeOrientOrderAtomBOOP1{}; +struct TagComputeOrientOrderAtomBOOP2{}; + +template +class ComputeOrientOrderAtomKokkos : public ComputeOrientOrderAtom { + public: + typedef Kokkos::View t_sna_1i; + typedef Kokkos::View t_sna_1d; + typedef Kokkos::View > t_sna_1d_atomic; + typedef Kokkos::View t_sna_2i_lr; + typedef Kokkos::View > t_sna_2i_lr_um; + typedef Kokkos::View t_sna_2i; + typedef Kokkos::View t_sna_2d; + typedef Kokkos::View t_sna_2d_lr; + typedef Kokkos::DualView tdual_sna_2d_lr; + typedef Kokkos::View > t_sna_2d_lr_um; + typedef Kokkos::View t_sna_3d; + typedef Kokkos::View t_sna_3d_lr; + typedef Kokkos::View > t_sna_3d_lr_um; + typedef Kokkos::View t_sna_4d; + typedef Kokkos::View t_sna_3d3; + typedef Kokkos::View t_sna_5d; + + typedef Kokkos::View t_sna_1c; + typedef Kokkos::View > t_sna_1c_atomic; + typedef Kokkos::View t_sna_2c; + typedef Kokkos::View t_sna_2c_lr; + typedef Kokkos::View t_sna_3c; + typedef Kokkos::View t_sna_4c; + typedef Kokkos::View t_sna_3c3; + typedef Kokkos::View t_sna_5c; + + typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef int value_type; + + ComputeOrientOrderAtomKokkos(class LAMMPS *, int, char **); + ~ComputeOrientOrderAtomKokkos(); + void init(); + void compute_peratom(); + t_sna_1i d_qlist; + + KOKKOS_INLINE_FUNCTION + void operator() (TagComputeOrientOrderAtomNeigh, const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagComputeOrientOrderAtomSelect3, const int& ii) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagComputeOrientOrderAtomBOOP1, const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagComputeOrientOrderAtomBOOP2, const int& ii) const; + + private: + int inum; + + typename AT::t_x_array_randomread x; + typename ArrayTypes::t_int_1d mask; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d_randomread d_ilist; + typename AT::t_int_1d_randomread d_numneigh; + + t_sna_1i d_ncount; + t_sna_2d_lr d_distsq; + t_sna_2i_lr d_nearest; + t_sna_3d_lr d_rlist; + + t_sna_2d_lr_um d_distsq_um; + t_sna_2i_lr_um d_nearest_um; + t_sna_3d_lr_um d_rlist_um; + + tdual_sna_2d_lr k_qnarray; + t_sna_2d_lr d_qnarray; + t_sna_3c d_qnm; + + KOKKOS_INLINE_FUNCTION + void select3(int, int, int) const; + + KOKKOS_INLINE_FUNCTION + void calc_boop1(int, int, int) const; + + KOKKOS_INLINE_FUNCTION + void calc_boop2(int, int) const; + + KOKKOS_INLINE_FUNCTION + double polar_prefactor(int, int, double) const; + + KOKKOS_INLINE_FUNCTION + double associated_legendre(int, int, double) const; + + void init_clebsch_gordan(); + t_sna_1d d_cglist; // Clebsch-Gordan coeffs +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp index b5b3eda64f..b4d050412a 100644 --- a/src/KSPACE/pair_born_coul_long.cpp +++ b/src/KSPACE/pair_born_coul_long.cpp @@ -47,6 +47,7 @@ PairBornCoulLong::PairBornCoulLong(LAMMPS *lmp) : Pair(lmp) ewaldflag = pppmflag = 1; ftable = NULL; writedata = 1; + cut_respa = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp index 7f369045c3..6c731b73b3 100644 --- a/src/KSPACE/pair_buck_long_coul_long.cpp +++ b/src/KSPACE/pair_buck_long_coul_long.cpp @@ -52,6 +52,7 @@ PairBuckLongCoulLong::PairBuckLongCoulLong(LAMMPS *lmp) : Pair(lmp) writedata = 1; ftable = NULL; fdisptable = NULL; + cut_respa = NULL; } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp index 004835007d..9a9f2f3783 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -46,6 +46,7 @@ PairCoulLong::PairCoulLong(LAMMPS *lmp) : Pair(lmp) ewaldflag = pppmflag = 1; ftable = NULL; qdist = 0.0; + cut_respa = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp index 22ed923b49..390005d80e 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp @@ -51,6 +51,7 @@ PairLJCharmmCoulLong::PairLJCharmmCoulLong(LAMMPS *lmp) : Pair(lmp) implicit = 0; mix_flag = ARITHMETIC; writedata = 1; + cut_respa = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp index ce7fda5f18..0371ac42c5 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp @@ -55,6 +55,7 @@ PairLJCharmmfswCoulLong::PairLJCharmmfswCoulLong(LAMMPS *lmp) : Pair(lmp) implicit = 0; mix_flag = ARITHMETIC; writedata = 1; + cut_respa = NULL; // short-range/long-range flag accessed by DihedralCharmmfsw diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index 23e182435d..ff20dc2570 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -53,6 +53,7 @@ PairLJCutCoulLong::PairLJCutCoulLong(LAMMPS *lmp) : Pair(lmp) writedata = 1; ftable = NULL; qdist = 0.0; + cut_respa = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp index 4af3cdeecd..94955d2d6d 100644 --- a/src/KSPACE/pair_lj_long_coul_long.cpp +++ b/src/KSPACE/pair_lj_long_coul_long.cpp @@ -55,6 +55,7 @@ PairLJLongCoulLong::PairLJLongCoulLong(LAMMPS *lmp) : Pair(lmp) ftable = NULL; fdisptable = NULL; qdist = 0.0; + cut_respa = NULL; } /* ---------------------------------------------------------------------- diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index b02de2af0d..e1f0ea0bfe 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -78,8 +78,9 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : int api_version; p->cmd("getApiVersion",&api_version); - if (api_version > 6) - error->all(FLERR,"Incompatible API version for PLUMED in fix plumed"); + if ((api_version < 5) || (api_version > 7)) + error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. " + "Only Plumed 2.4.x, 2.5.x, and 2.6.x are tested and supported."); // If the -partition option is activated then enable // inter-partition communication diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index dcb104fc3a..2abe4e3bb3 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -162,6 +162,8 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg ComputeOrientOrderAtom::~ComputeOrientOrderAtom() { + if (copymode) return; + memory->destroy(qnarray); memory->destroy(distsq); memory->destroy(rlist); diff --git a/src/compute_orientorder_atom.h b/src/compute_orientorder_atom.h index 643875ccd0..46894db373 100644 --- a/src/compute_orientorder_atom.h +++ b/src/compute_orientorder_atom.h @@ -28,16 +28,16 @@ class ComputeOrientOrderAtom : public Compute { public: ComputeOrientOrderAtom(class LAMMPS *, int, char **); ~ComputeOrientOrderAtom(); - void init(); + virtual void init(); void init_list(int, class NeighList *); - void compute_peratom(); + virtual void compute_peratom(); double memory_usage(); double cutsq; int iqlcomp, qlcomp, qlcompflag, wlflag, wlhatflag; int *qlist; int nqlist; - private: + protected: int nmax,maxneigh,ncol,nnn; class NeighList *list; double *distsq; @@ -59,7 +59,7 @@ class ComputeOrientOrderAtom : public Compute { static const int nmaxfactorial = 167; static const double nfac_table[]; double factorial(int); - void init_clebsch_gordan(); + virtual void init_clebsch_gordan(); double *cglist; // Clebsch-Gordan coeffs int idxcg_max; }; diff --git a/src/lmptype.h b/src/lmptype.h index c1902e7ebe..65e46535fc 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -28,13 +28,6 @@ #ifndef LMP_LMPTYPE_H #define LMP_LMPTYPE_H -// C++11 check -#ifndef LAMMPS_CXX98 -#if __cplusplus <= 199711L - #error LAMMPS is planning to transition to C++11. To disable this error please use a C++11 compliant compiler, enable C++11 (or later) compliance, or define LAMMPS_CXX98 in your makefile -#endif -#endif - #ifndef __STDC_LIMIT_MACROS #define __STDC_LIMIT_MACROS #endif diff --git a/src/modify.cpp b/src/modify.cpp index 101540f786..864bc8f2b4 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -50,6 +50,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp) n_pre_force_respa = n_post_force_respa = n_final_integrate_respa = 0; n_min_pre_exchange = n_min_pre_force = n_min_pre_reverse = 0; n_min_post_force = n_min_energy = 0; + n_timeflag = -1; fix = NULL; fmask = NULL; @@ -526,6 +527,11 @@ void Modify::thermo_energy_atom(int nlocal, double *energy) void Modify::post_run() { for (int i = 0; i < nfix; i++) fix[i]->post_run(); + + // must reset this to its default value, since computes may be added + // or removed between runs and with this change we will redirect any + // calls to addstep_compute() to addstep_compute_all() instead. + n_timeflag = -1; } /* ---------------------------------------------------------------------- @@ -1283,6 +1289,14 @@ void Modify::clearstep_compute() void Modify::addstep_compute(bigint newstep) { + // If we are called before the first run init, n_timeflag is not yet + // initialized, thus defer to addstep_compute_all() instead + + if (n_timeflag < 0) { + addstep_compute_all(newstep); + return; + } + for (int icompute = 0; icompute < n_timeflag; icompute++) if (compute[list_timeflag[icompute]]->invoked_flag) compute[list_timeflag[icompute]]->addstep(newstep); diff --git a/src/pair_coul_streitz.h b/src/pair_coul_streitz.h index c304365270..0f23c111c7 100644 --- a/src/pair_coul_streitz.h +++ b/src/pair_coul_streitz.h @@ -55,7 +55,6 @@ class PairCoulStreitz : public Pair { // Kspace parameters int kspacetype; double cut_coul, cut_coulsq; - double *cut_respa; double **scale; // Wolf diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp index f554872965..8be6fefa44 100644 --- a/src/pair_lj96_cut.cpp +++ b/src/pair_lj96_cut.cpp @@ -41,6 +41,7 @@ PairLJ96Cut::PairLJ96Cut(LAMMPS *lmp) : Pair(lmp) { respa_enable = 1; writedata = 1; + cut_respa = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp index 4ce82381f3..f031401a00 100644 --- a/src/pair_mie_cut.cpp +++ b/src/pair_mie_cut.cpp @@ -40,6 +40,7 @@ using namespace MathConst; PairMIECut::PairMIECut(LAMMPS *lmp) : Pair(lmp) { respa_enable = 1; + cut_respa = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/reader_native.cpp b/src/reader_native.cpp index da2c97bbe5..26cb45a686 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -17,6 +17,7 @@ #include "atom.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -56,12 +57,15 @@ int ReaderNative::read_time(bigint &ntimestep) char *eof = fgets(line,MAXLINE,fp); if (eof == NULL) return 1; - // skip over unit information, if present. + // skip over unit and time information, if present. - if (strstr(line,"ITEM: UNITS") == line) + if (utils::strmatch(line,"^\\s*ITEM: UNITS\\s*$")) read_lines(2); - if (strstr(line,"ITEM: TIMESTEP") != line) + if (utils::strmatch(line,"^\\s*ITEM: TIME\\s*$")) + read_lines(2); + + if (!utils::strmatch(line,"^\\s*ITEM: TIMESTEP\\s*$")) error->one(FLERR,"Dump file is incorrectly formatted"); read_lines(1); diff --git a/src/set.cpp b/src/set.cpp index 9807b07ea4..e3b1962d5d 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -1084,13 +1084,18 @@ void Set::setrandom(int keyword) ranmars->select_subset(nsubset,count,flag,work); // change types of selected atoms + // flag vector from select_subset() is only for eligible atoms count = 0; - for (i = 0; i < nlocal; i++) - if (select[i] && flag[i]) { + int eligible = 0; + for (i = 0; i < nlocal; i++) { + if (!select[i]) continue; + if (flag[eligible]) { atom->type[i] = newtype; count++; } + eligible++; + } // clean up diff --git a/src/suffix.h b/src/suffix.h index 88629aa796..177990eb68 100644 --- a/src/suffix.h +++ b/src/suffix.h @@ -16,15 +16,16 @@ namespace LAMMPS_NS { -enum Suffix { - NONE = 0, - OPT = 1<<0, - GPU = 1<<1, - OMP = 1<<2, - INTEL = 1<<3, - KOKKOS = 1<<4 -}; - +namespace Suffix { + enum { + NONE = 0, + OPT = 1<<0, + GPU = 1<<1, + OMP = 1<<2, + INTEL = 1<<3, + KOKKOS = 1<<4 + }; +} } #endif diff --git a/src/version.h b/src/version.h index e43844a567..352680380b 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "4 Feb 2020" +#define LAMMPS_VERSION "18 Feb 2020" -- GitLab From 796e1ac4e90d94bfdefb962af4b48c6eb659908e Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Feb 2020 13:29:22 -0700 Subject: [PATCH 011/235] Update docs --- doc/src/compute_orientorder_atom.rst | 27 +++++++++++++++++++++++++++ 1 file changed, 27 insertions(+) diff --git a/doc/src/compute_orientorder_atom.rst b/doc/src/compute_orientorder_atom.rst index b864db82a7..7a294bed5e 100644 --- a/doc/src/compute_orientorder_atom.rst +++ b/doc/src/compute_orientorder_atom.rst @@ -3,6 +3,9 @@ compute orientorder/atom command ================================ +compute orientorder/atom/kk command +======================= + Syntax """""" @@ -132,6 +135,30 @@ too frequently. :doc:`special_bonds ` command that includes all pairs in the neighbor list. +---------- + + +Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the :doc:`Speed packages ` doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the +:doc:`suffix ` command in your input script. + +See the :doc:`Speed packages ` doc page for more +instructions on how to use the accelerated styles effectively. + + +---------- + **Output info:** This compute calculates a per-atom array with *nlvalues* columns, -- GitLab From 29075c8257b20a6bb6df2b9bd9e8f89f672ce9b9 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Feb 2020 13:31:13 -0700 Subject: [PATCH 012/235] Fix compile issue --- src/KOKKOS/compute_orientorder_atom_kokkos.h | 15 ------------ src/KOKKOS/kokkos_type.h | 18 +++++++++++++++ src/KOKKOS/sna_kokkos.h | 24 -------------------- 3 files changed, 18 insertions(+), 39 deletions(-) diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.h b/src/KOKKOS/compute_orientorder_atom_kokkos.h index b0e96df0ec..9caa17136b 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.h +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.h @@ -27,21 +27,6 @@ ComputeStyle(orientorder/atom/kk/host,ComputeOrientOrderAtomKokkos) namespace LAMMPS_NS { -typedef double SNAreal; - -struct alignas(2*sizeof(SNAreal)) SNAcomplex{ - SNAreal re, im; - - KOKKOS_INLINE_FUNCTION - SNAcomplex() : re(0),im(0) - {} - - KOKKOS_INLINE_FUNCTION - SNAcomplex(SNAreal real_in, SNAreal imag_in) - :re(real_in),im(imag_in) - {} -}; - struct TagComputeOrientOrderAtomNeigh{}; struct TagComputeOrientOrderAtomSelect3{}; struct TagComputeOrientOrderAtomBOOP1{}; diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index d21b9eecd2..7b6e86106d 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -1023,6 +1023,24 @@ struct params_lj_coul { F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset; }; +// Pair SNAP + +typedef double SNAreal; + +//typedef struct { SNAreal re, im; } SNAcomplex; +struct alignas(2*sizeof(SNAreal)) SNAcomplex{ + SNAreal re, im; + + KOKKOS_INLINE_FUNCTION + SNAcomplex() : re(0),im(0) + {} + + KOKKOS_INLINE_FUNCTION + SNAcomplex(SNAreal real_in, SNAreal imag_in) + :re(real_in),im(imag_in) + {} +}; + #if defined(KOKKOS_ENABLE_CXX11) #undef ISFINITE #define ISFINITE(x) std::isfinite(x) diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h index 775c8eead4..12c986cc93 100644 --- a/src/KOKKOS/sna_kokkos.h +++ b/src/KOKKOS/sna_kokkos.h @@ -25,30 +25,6 @@ namespace LAMMPS_NS { -typedef double SNAreal; - -//typedef struct { SNAreal re, im; } SNAcomplex; -struct alignas(2*sizeof(SNAreal)) SNAcomplex{ - SNAreal re, im; - - KOKKOS_INLINE_FUNCTION - SNAcomplex() : re(0),im(0) - {} - - KOKKOS_INLINE_FUNCTION - SNAcomplex(SNAreal real_in, SNAreal imag_in) - :re(real_in),im(imag_in) - {} -}; - -//struct SNAKK_ZINDICES { -// int j1, j2, j, ma1min, ma2max, mb1min, mb2max, na, nb, jju; -//}; -// -//struct SNAKK_BINDICES { -// int j1, j2, j; -//}; - template class SNAKokkos { -- GitLab From c505058c5c7b9235e0d7e8e580d686974ddc0a96 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Feb 2020 15:43:29 -0700 Subject: [PATCH 013/235] Add flag for Kokkos computes --- src/KOKKOS/compute_orientorder_atom_kokkos.cpp | 1 + src/KOKKOS/compute_temp_kokkos.cpp | 1 + src/compute.cpp | 1 + src/compute.h | 2 +- 4 files changed, 4 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index 7915e4faa9..65bb08b18d 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -52,6 +52,7 @@ template ComputeOrientOrderAtomKokkos::ComputeOrientOrderAtomKokkos(LAMMPS *lmp, int narg, char **arg) : ComputeOrientOrderAtom(lmp, narg, arg) { + kokkosable = 1; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; datamask_read = EMPTY_MASK; diff --git a/src/KOKKOS/compute_temp_kokkos.cpp b/src/KOKKOS/compute_temp_kokkos.cpp index a2fcf63125..f5547d0200 100644 --- a/src/KOKKOS/compute_temp_kokkos.cpp +++ b/src/KOKKOS/compute_temp_kokkos.cpp @@ -31,6 +31,7 @@ template ComputeTempKokkos::ComputeTempKokkos(LAMMPS *lmp, int narg, char **arg) : ComputeTemp(lmp, narg, arg) { + kokkosable = 1; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; diff --git a/src/compute.cpp b/src/compute.cpp index cc92d2b5d3..4009396eb0 100644 --- a/src/compute.cpp +++ b/src/compute.cpp @@ -102,6 +102,7 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : datamask_modify = ALL_MASK; copymode = 0; + kokkosable = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute.h b/src/compute.h index c28af32c26..66974bf106 100644 --- a/src/compute.h +++ b/src/compute.h @@ -91,7 +91,7 @@ class Compute : protected Pointers { ExecutionSpace execution_space; unsigned int datamask_read,datamask_modify; - int copymode; + int copymode,kokkosable; Compute(class LAMMPS *, int, char **); virtual ~Compute(); -- GitLab From 59370d797f46ae2bfb66cc3ace93173f646bdc20 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 25 Feb 2020 08:58:01 -0700 Subject: [PATCH 014/235] Use more generic type for k_qnarray --- src/KOKKOS/compute_orientorder_atom_kokkos.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.h b/src/KOKKOS/compute_orientorder_atom_kokkos.h index 9caa17136b..d99942533f 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.h +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.h @@ -102,8 +102,8 @@ class ComputeOrientOrderAtomKokkos : public ComputeOrientOrderAtom { t_sna_2i_lr_um d_nearest_um; t_sna_3d_lr_um d_rlist_um; - tdual_sna_2d_lr k_qnarray; - t_sna_2d_lr d_qnarray; + DAT::tdual_float_2d k_qnarray; + typename AT::t_float_2d d_qnarray; t_sna_3c d_qnm; KOKKOS_INLINE_FUNCTION -- GitLab From a3c5c49a6b8316fa4a4a9fcf2ca1513d2f42f6be Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 25 Feb 2020 10:20:21 -0700 Subject: [PATCH 015/235] Make k_qnarray public --- src/KOKKOS/compute_orientorder_atom_kokkos.h | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.h b/src/KOKKOS/compute_orientorder_atom_kokkos.h index d99942533f..01d9993af2 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.h +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.h @@ -83,6 +83,9 @@ class ComputeOrientOrderAtomKokkos : public ComputeOrientOrderAtom { KOKKOS_INLINE_FUNCTION void operator() (TagComputeOrientOrderAtomBOOP2, const int& ii) const; + DAT::tdual_float_2d k_qnarray; + typename AT::t_float_2d d_qnarray; + private: int inum; @@ -102,8 +105,6 @@ class ComputeOrientOrderAtomKokkos : public ComputeOrientOrderAtom { t_sna_2i_lr_um d_nearest_um; t_sna_3d_lr_um d_rlist_um; - DAT::tdual_float_2d k_qnarray; - typename AT::t_float_2d d_qnarray; t_sna_3c d_qnm; KOKKOS_INLINE_FUNCTION -- GitLab From eb80fd303192df6fd7e5904131004d6bd7772831 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 26 Feb 2020 14:26:46 -0700 Subject: [PATCH 016/235] Add method to copy Kokkos neighbor list to CPU list --- src/KOKKOS/neigh_list_kokkos.cpp | 24 ++++----- src/KOKKOS/neigh_list_kokkos.h | 16 +++--- src/KOKKOS/npair_copy_kokkos.cpp | 76 ++++++++++++++++++++++++++++ src/KOKKOS/npair_copy_kokkos.h | 3 ++ src/KOKKOS/npair_halffull_kokkos.cpp | 6 ++- src/KOKKOS/npair_kokkos.cpp | 5 +- src/KOKKOS/npair_ssa_kokkos.cpp | 2 + src/neigh_list.cpp | 6 ++- src/neigh_list.h | 1 + src/neighbor.cpp | 27 ++++++---- 10 files changed, 133 insertions(+), 33 deletions(-) diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index 2b9c5ef645..afaf0dd1b8 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -19,20 +19,20 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -template -NeighListKokkos::NeighListKokkos(class LAMMPS *lmp):NeighList(lmp) +template +NeighListKokkos::NeighListKokkos(class LAMMPS *lmp):NeighList(lmp) { _stride = 1; maxneighs = 16; kokkos = 1; maxatoms = 0; - execution_space = ExecutionSpaceFromDevice::space; + execution_space = ExecutionSpaceFromDevice::space; }; /* ---------------------------------------------------------------------- */ -template -void NeighListKokkos::grow(int nmax) +template +void NeighListKokkos::grow(int nmax) { // skip if this list is already long enough to store nmax atoms // and maxneighs neighbors @@ -40,14 +40,12 @@ void NeighListKokkos::grow(int nmax) if (nmax <= maxatoms && d_neighbors.extent(1) >= maxneighs) return; maxatoms = nmax; - k_ilist = - DAT::tdual_int_1d("neighlist:ilist",maxatoms); - d_ilist = k_ilist.view(); - d_numneigh = - typename ArrayTypes::t_int_1d("neighlist:numneigh",maxatoms); - d_neighbors = - typename ArrayTypes::t_neighbors_2d("neighlist:neighbors", - maxatoms,maxneighs); + k_ilist = DAT::tdual_int_1d("neighlist:ilist",maxatoms); + d_ilist = k_ilist.view(); + k_numneigh = DAT::tdual_int_1d("neighlist:numneigh",maxatoms); + d_numneigh = k_numneigh.view(); + k_neighbors = DAT::tdual_neighbors_2d("neighlist:neighbors",maxatoms,maxneighs); + d_neighbors = k_neighbors.view(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index 585422c54f..f8195a01f4 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -59,7 +59,7 @@ class AtomNeighborsConst const int _stride; }; -template +template class NeighListKokkos: public NeighList { int _stride; @@ -67,10 +67,12 @@ public: int maxneighs; void grow(int nmax); - typename ArrayTypes::t_neighbors_2d d_neighbors; - typename DAT::tdual_int_1d k_ilist; // local indices of I atoms - typename ArrayTypes::t_int_1d d_ilist; - typename ArrayTypes::t_int_1d d_numneigh; // # of J neighs for each I + DAT::tdual_neighbors_2d k_neighbors; + typename ArrayTypes::t_neighbors_2d d_neighbors; + DAT::tdual_int_1d k_ilist; // local indices of I atoms + typename ArrayTypes::t_int_1d d_ilist; + DAT::tdual_int_1d k_numneigh; // # of J neighs for each I + typename ArrayTypes::t_int_1d d_numneigh; NeighListKokkos(class LAMMPS *lmp); @@ -82,8 +84,8 @@ public: KOKKOS_INLINE_FUNCTION static AtomNeighborsConst static_neighbors_const(int i, - typename ArrayTypes::t_neighbors_2d_const const& d_neighbors, - typename ArrayTypes::t_int_1d_const const& d_numneigh) { + typename ArrayTypes::t_neighbors_2d_const const& d_neighbors, + typename ArrayTypes::t_int_1d_const const& d_numneigh) { return AtomNeighborsConst(&d_neighbors(i,0),d_numneigh(i), &d_neighbors(i,1)-&d_neighbors(i,0)); } diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp index 0ce0f4d3ff..b0554db9ea 100644 --- a/src/KOKKOS/npair_copy_kokkos.cpp +++ b/src/KOKKOS/npair_copy_kokkos.cpp @@ -13,6 +13,8 @@ #include "npair_copy_kokkos.h" #include "neigh_list_kokkos.h" +#include "my_page.h" +#include "error.h" using namespace LAMMPS_NS; @@ -30,6 +32,24 @@ void NPairCopyKokkos::build(NeighList *list) { NeighList *listcopy = list->listcopy; + if (list->kokkos) { + if (!listcopy->kokkos) + error->all(FLERR,"Cannot copy non-Kokkos neighbor list to Kokkos neigh list"); + copy_to_kokkos(list); + } else { + if (!listcopy->kokkos) + error->all(FLERR,"Missing Kokkos neighbor list for copy"); + copy_to_cpu(list); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void NPairCopyKokkos::copy_to_kokkos(NeighList *list) +{ + NeighList *listcopy = list->listcopy; + list->inum = listcopy->inum; list->gnum = listcopy->gnum; list->ilist = listcopy->ilist; @@ -44,6 +64,62 @@ void NPairCopyKokkos::build(NeighList *list) list_kk->d_neighbors = listcopy_kk->d_neighbors; } +/* ---------------------------------------------------------------------- */ + +template +void NPairCopyKokkos::copy_to_cpu(NeighList *list) +{ + NeighList *listcopy = list->listcopy; + NeighListKokkos* listcopy_kk = (NeighListKokkos*) listcopy; + + listcopy_kk->k_ilist.template sync(); + listcopy_kk->k_numneigh.template sync(); + listcopy_kk->k_neighbors.template sync(); + + int inum = listcopy->inum; + int gnum = listcopy->gnum; + int inum_all = inum; + if (list->ghost) inum_all += gnum; + auto h_ilist = listcopy_kk->k_ilist.h_view; + auto h_numneigh = listcopy_kk->k_numneigh.h_view; + auto h_neighbors = listcopy_kk->k_neighbors.h_view; + + list->inum = inum; + list->gnum = gnum; + auto ilist = list->ilist; + auto numneigh = list->numneigh; + + // Kokkos neighbor data is stored differently than regular CPU, + // must copy element by element + + int *neighptr; + int **firstneigh = list->firstneigh; + MyPage *ipage = list->ipage; + ipage->reset(); + + for (int ii = 0; ii < inum_all; ii++) { + neighptr = ipage->vget(); + + const int i = h_ilist[ii]; + ilist[ii] = i; + + // loop over Kokkos neighbor list + + const int jnum = h_numneigh[i]; + numneigh[i] = jnum; + + for (int jj = 0; jj < jnum; jj++) { + const int joriginal = h_neighbors(i,jj); + neighptr[jj] = joriginal; + } + + firstneigh[i] = neighptr; + ipage->vgot(jnum); + if (ipage->status()) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + } +} + namespace LAMMPS_NS { template class NPairCopyKokkos; #ifdef KOKKOS_ENABLE_CUDA diff --git a/src/KOKKOS/npair_copy_kokkos.h b/src/KOKKOS/npair_copy_kokkos.h index 84eb10b204..4bbb2749e5 100644 --- a/src/KOKKOS/npair_copy_kokkos.h +++ b/src/KOKKOS/npair_copy_kokkos.h @@ -36,6 +36,9 @@ class NPairCopyKokkos : public NPair { NPairCopyKokkos(class LAMMPS *); ~NPairCopyKokkos() {} void build(class NeighList *); + private: + void copy_to_kokkos(class NeighList *); + void copy_to_cpu(class NeighList *); }; } diff --git a/src/KOKKOS/npair_halffull_kokkos.cpp b/src/KOKKOS/npair_halffull_kokkos.cpp index cc8f663ef2..754a5ca010 100644 --- a/src/KOKKOS/npair_halffull_kokkos.cpp +++ b/src/KOKKOS/npair_halffull_kokkos.cpp @@ -68,12 +68,14 @@ void NPairHalffullKokkos::build(NeighList *list) copymode = 1; Kokkos::parallel_for(Kokkos::RangePolicy(0,inum_full),*this); + copymode = 0; list->inum = k_list_full->inum; list->gnum = k_list_full->gnum; - k_list->k_ilist.template modify(); - copymode = 0; + k_list->k_ilist.template modify(); + k_list->k_numneigh.template modify(); + k_list->k_neighbors.template modify(); } template diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index aa2a1fc5ff..8dce226ef0 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -273,7 +273,8 @@ void NPairKokkos::build(NeighList *list_) if(data.h_resize()) { list->maxneighs = data.h_new_maxneighs() * 1.2; - list->d_neighbors = typename ArrayTypes::t_neighbors_2d("neighbors", list->d_neighbors.extent(0), list->maxneighs); + list->k_neighbors = DAT::tdual_neighbors_2d("neighbors", list->d_neighbors.extent(0), list->maxneighs); + list->d_neighbors = list->k_neighbors.template view(); data.neigh_list.d_neighbors = list->d_neighbors; data.neigh_list.maxneighs = list->maxneighs; } @@ -288,6 +289,8 @@ void NPairKokkos::build(NeighList *list_) } list->k_ilist.template modify(); + list->k_numneigh.template modify(); + list->k_neighbors.template modify(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 5234c4e6d2..b5f892958b 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -519,6 +519,8 @@ fprintf(stdout, "Fina%03d %6d inum %6d gnum, total used %6d, allocated %6d\n" #endif list->k_ilist.template modify(); + list->k_numneigh.template modify(); + list->k_neighbors.template modify(); } diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index 1c53b2f7a4..c01f8ca595 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -80,6 +80,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp) // Kokkos package kokkos = 0; + kk2cpu = 0; execution_space = Host; // USER-DPD package @@ -143,8 +144,11 @@ void NeighList::post_constructor(NeighRequest *nq) respainner = nq->respainner; copy = nq->copy; - if (nq->copy) + if (nq->copy) { listcopy = neighbor->lists[nq->copylist]; + if (listcopy->kokkos && !this->kokkos) + kk2cpu = 1; + } if (nq->skip) { listskip = neighbor->lists[nq->skiplist]; diff --git a/src/neigh_list.h b/src/neigh_list.h index 146a01e7b5..501188a724 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -42,6 +42,7 @@ class NeighList : protected Pointers { int respamiddle; // 1 if there is also a rRespa middle list int respainner; // 1 if there is also a rRespa inner list int copy; // 1 if this list is copied from another list + int kk2cpu; // 1 if this list is copied from Kokkos to CPU int copymode; // 1 if this is a Kokkos on-device copy // data structs to store neighbor pairs I,J and associated values diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 3d1f37a03b..5783c24d2d 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -849,7 +849,8 @@ int Neighbor::init_pair() // allocate initial pages for each list, except if copy flag set for (i = 0; i < nlist; i++) { - if (lists[i]->copy) continue; + if (lists[i]->copy && !lists[i]->kk2cpu) + continue; lists[i]->setup_pages(pgsize,oneatom); } @@ -860,8 +861,10 @@ int Neighbor::init_pair() // also Kokkos list initialization int maxatom = atom->nmax; - for (i = 0; i < nlist; i++) - if (neigh_pair[i] && !lists[i]->copy) lists[i]->grow(maxatom,maxatom); + for (i = 0; i < nlist; i++) { + if (neigh_pair[i] && (!lists[i]->copy || lists[i]->kk2cpu)) + lists[i]->grow(maxatom,maxatom); + } // plist = indices of perpetual NPair classes // perpetual = non-occasional, re-built at every reneighboring @@ -1257,8 +1260,8 @@ void Neighbor::morph_copy() if (irq->history != jrq->history) continue; if (irq->bond != jrq->bond) continue; if (irq->intel != jrq->intel) continue; - if (irq->kokkos_host != jrq->kokkos_host) continue; - if (irq->kokkos_device != jrq->kokkos_device) continue; + if (irq->kokkos_host && !jrq->kokkos_host) continue; + if (irq->kokkos_device && !jrq->kokkos_device) continue; if (irq->ssa != jrq->ssa) continue; if (irq->cut != jrq->cut) continue; if (irq->cutoff != jrq->cutoff) continue; @@ -1789,8 +1792,12 @@ int Neighbor::choose_pair(NeighRequest *rq) if (rq->copy) { if (!(mask & NP_COPY)) continue; - if (!rq->kokkos_device != !(mask & NP_KOKKOS_DEVICE)) continue; - if (!rq->kokkos_host != !(mask & NP_KOKKOS_HOST)) continue; + if (rq->kokkos_device || rq->kokkos_host) { + if (!rq->kokkos_device != !(mask & NP_KOKKOS_DEVICE)) continue; + if (!rq->kokkos_host != !(mask & NP_KOKKOS_HOST)) continue; + } + if (!requests[rq->copylist]->kokkos_device != !(mask & NP_KOKKOS_DEVICE)) continue; + if (!requests[rq->copylist]->kokkos_host != !(mask & NP_KOKKOS_HOST)) continue; return i+1; } @@ -2102,7 +2109,8 @@ void Neighbor::build(int topoflag) for (i = 0; i < npair_perpetual; i++) { m = plist[i]; - if (!lists[m]->copy) lists[m]->grow(nlocal,nall); + if (!lists[i]->copy || lists[i]->kk2cpu) + lists[m]->grow(nlocal,nall); neigh_pair[m]->build_setup(); neigh_pair[m]->build(lists[m]); } @@ -2191,7 +2199,8 @@ void Neighbor::build_one(class NeighList *mylist, int preflag) // build the list - if (!mylist->copy) mylist->grow(atom->nlocal,atom->nlocal+atom->nghost); + if (!mylist->copy || mylist->kk2cpu) + mylist->grow(atom->nlocal,atom->nlocal+atom->nghost); np->build_setup(); np->build(mylist); } -- GitLab From c31917186ec6d5dd3be52a327df36c36c840b417 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 26 Feb 2020 14:34:42 -0700 Subject: [PATCH 017/235] Tweak error message --- src/KOKKOS/npair_copy_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp index b0554db9ea..016d68400f 100644 --- a/src/KOKKOS/npair_copy_kokkos.cpp +++ b/src/KOKKOS/npair_copy_kokkos.cpp @@ -34,7 +34,7 @@ void NPairCopyKokkos::build(NeighList *list) if (list->kokkos) { if (!listcopy->kokkos) - error->all(FLERR,"Cannot copy non-Kokkos neighbor list to Kokkos neigh list"); + error->all(FLERR,"Cannot copy non-Kokkos neighbor list to Kokkos neighbor list"); copy_to_kokkos(list); } else { if (!listcopy->kokkos) -- GitLab From a739b8c6b766709a67265966753c9b401f9180af Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 3 Mar 2020 07:32:13 -0700 Subject: [PATCH 018/235] Commit JT 030320 - modified fix/precession for correct mag energy calc. - reran all benchmark / examples in serial for verif - to do: rerun mpi examples, and clean code --- examples/SPIN/bfo/in.spin.bfo | 8 +- examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc | 4 +- examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 9 +- examples/SPIN/iron/in.spin.iron | 1 + examples/SPIN/nickel/in.spin.nickel | 3 +- examples/SPIN/nickel/in.spin.nickel_cubic | 2 +- examples/SPIN/read_restart/in.spin.read_data | 4 +- examples/SPIN/read_restart/in.spin.restart | 4 +- .../SPIN/read_restart/in.spin.write_restart | 3 +- examples/SPIN/run_spin_examples.sh | 2 +- examples/SPIN/run_spin_examples_serial.sh | 120 ++++++++++++++++++ examples/SPIN/setforce_spin/in.spin.setforce | 2 +- examples/SPIN/test_problems/README | 22 ++-- .../run-test-exchange.sh | 2 +- ...-precession.in => test-spin-precession.in} | 0 .../validation_damped_exchange/two_spins.data | 22 ++++ .../run-test-prec.sh | 2 +- ...-precession.in => test-spin-precession.in} | 1 + .../bench-prec-spin.in | 46 +++++++ .../run-test-prec.sh | 7 +- ...-spin.template => test-prec-spin.template} | 0 src/SPIN/compute_spin.cpp | 21 ++- src/SPIN/fix_precession_spin.cpp | 28 +++- src/SPIN/fix_precession_spin.h | 4 + src/SPIN/pair_spin.cpp | 2 +- 25 files changed, 272 insertions(+), 47 deletions(-) create mode 100755 examples/SPIN/run_spin_examples_serial.sh rename examples/SPIN/test_problems/validation_damped_exchange/{bench-spin-precession.in => test-spin-precession.in} (100%) create mode 100644 examples/SPIN/test_problems/validation_damped_exchange/two_spins.data rename examples/SPIN/test_problems/validation_damped_precession/{bench-spin-precession.in => test-spin-precession.in} (92%) create mode 100644 examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.in rename examples/SPIN/test_problems/validation_langevin_precession/{bench-prec-spin.template => test-prec-spin.template} (100%) diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo index b97f7e2d61..47ba535ab6 100644 --- a/examples/SPIN/bfo/in.spin.bfo +++ b/examples/SPIN/bfo/in.spin.bfo @@ -27,7 +27,8 @@ pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 -fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 0.00033 0.0 0.0 1.0 +fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.1 21 fix 3 all nve/spin lattice frozen @@ -43,9 +44,8 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -#thermo_style custom step time v_magnorm v_emag temp etotal -thermo_style custom step time v_magnorm pe ke v_emag temp etotal -thermo 10 +thermo_style custom step time v_magnorm pe v_emag temp etotal +thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] diff --git a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc index dd9ed890ee..f81a962e3f 100644 --- a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc +++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc @@ -45,8 +45,6 @@ compute out_pe all pe compute out_ke all ke compute out_temp all temp -thermo_style custom f_1 - variable magx equal c_out_mag[1] variable magy equal c_out_mag[2] variable magz equal c_out_mag[3] @@ -54,7 +52,7 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal +thermo_style custom step time v_magx v_magy v_magnorm pe v_emag temp etotal thermo 50 # compute outsp all property/atom spx spy spz sp fmx fmy fmz diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index dd114202cb..2bfa8393f3 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -32,10 +32,9 @@ pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 -#fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 -#fix 2 all langevin/spin 0.0 0.0 21 -fix 2 all langevin/spin 0.0 0.1 21 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 fix 3 all nve/spin lattice moving timestep 0.0001 @@ -51,8 +50,8 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo_style custom step time v_magnorm v_emag temp press etotal -thermo 10 +thermo_style custom step time v_magnorm pe v_emag temp press etotal +thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index d60e6b86f5..58c0537af7 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -31,6 +31,7 @@ neighbor 0.1 bin neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 fix 3 all nve/spin lattice moving diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel index 1d62188d8f..0fd2e5f345 100644 --- a/examples/SPIN/nickel/in.spin.nickel +++ b/examples/SPIN/nickel/in.spin.nickel @@ -31,6 +31,7 @@ neighbor 0.1 bin neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 fix 3 all nve/spin lattice moving @@ -48,7 +49,7 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz diff --git a/examples/SPIN/nickel/in.spin.nickel_cubic b/examples/SPIN/nickel/in.spin.nickel_cubic index 1ae069a64f..88c477132e 100644 --- a/examples/SPIN/nickel/in.spin.nickel_cubic +++ b/examples/SPIN/nickel/in.spin.nickel_cubic @@ -50,7 +50,7 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index e788ecf67e..b2b55a9fcb 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -35,8 +35,8 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo 10 -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index ccce25b254..985da65eb4 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -39,8 +39,8 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo 10 -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz diff --git a/examples/SPIN/read_restart/in.spin.write_restart b/examples/SPIN/read_restart/in.spin.write_restart index c127101093..19ab8e6b30 100644 --- a/examples/SPIN/read_restart/in.spin.write_restart +++ b/examples/SPIN/read_restart/in.spin.write_restart @@ -44,7 +44,7 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo_style custom step time v_magnorm v_emag temp etotal +thermo_style custom step time v_magnorm pe v_emag temp etotal thermo 100 compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -52,4 +52,3 @@ dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[ run 1000 write_restart restart_hcp_cobalt.equil - diff --git a/examples/SPIN/run_spin_examples.sh b/examples/SPIN/run_spin_examples.sh index a71da82a04..b2188503ee 100755 --- a/examples/SPIN/run_spin_examples.sh +++ b/examples/SPIN/run_spin_examples.sh @@ -1,6 +1,6 @@ #!/bin/bash -DATE=19Nov19 +DATE=21Fev20 # bfo cd bfo/ diff --git a/examples/SPIN/run_spin_examples_serial.sh b/examples/SPIN/run_spin_examples_serial.sh new file mode 100755 index 0000000000..f367dfd8f4 --- /dev/null +++ b/examples/SPIN/run_spin_examples_serial.sh @@ -0,0 +1,120 @@ +#!/bin/bash + +DATE=21Fev20 + +# bfo +cd bfo/ +../../../src/lmp_serial -in in.spin.bfo +cp log.lammps log.${DATE}.spin.bfo.g++.1 +../../../src/lmp_serial -in in.spin.bfo +cp log.lammps log.${DATE}.spin.bfo.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# fcc cobalt +cd cobalt_fcc/ +../../../src/lmp_serial -in in.spin.cobalt_fcc +cp log.lammps log.${DATE}.spin.cobalt_fcc.g++.1 +../../../src/lmp_serial -in in.spin.cobalt_fcc +cp log.lammps log.${DATE}.spin.cobalt_fcc.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# hcp cobalt +cd cobalt_hcp/ +../../../src/lmp_serial -in in.spin.cobalt_hcp +cp log.lammps log.${DATE}.spin.cobalt_hcp.g++.1 +../../../src/lmp_serial -in in.spin.cobalt_hcp +cp log.lammps log.${DATE}.spin.cobalt_hcp.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# dipole spin +cd dipole_spin/ +../../../src/lmp_serial -in in.spin.iron_dipole_cut +cp log.lammps log.${DATE}.spin.iron_dipole_cut.g++.1 +../../../src/lmp_serial -in in.spin.iron_dipole_cut +cp log.lammps log.${DATE}.spin.iron_dipole_cut.g++.4 +../../../src/lmp_serial -in in.spin.iron_dipole_ewald +cp log.lammps log.${DATE}.spin.iron_dipole_ewald.g++.1 +../../../src/lmp_serial -in in.spin.iron_dipole_ewald +cp log.lammps log.${DATE}.spin.iron_dipole_ewald.g++.4 +../../../src/lmp_serial -in in.spin.iron_dipole_pppm +cp log.lammps log.${DATE}.spin.iron_dipole_pppm.g++.1 +../../../src/lmp_serial -in in.spin.iron_dipole_pppm +cp log.lammps log.${DATE}.spin.iron_dipole_pppm.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# bcc iron +cd iron/ +../../../src/lmp_serial -in in.spin.iron +cp log.lammps log.${DATE}.spin.iron.g++.1 +../../../src/lmp_serial -in in.spin.iron +cp log.lammps log.${DATE}.spin.iron.g++.4 +../../../src/lmp_serial -in in.spin.iron_cubic +cp log.lammps log.${DATE}.spin.iron_cubic.g++.1 +../../../src/lmp_serial -in in.spin.iron_cubic +cp log.lammps log.${DATE}.spin.iron_cubic.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# fcc nickel +cd nickel/ +../../../src/lmp_serial -in in.spin.nickel +cp log.lammps log.${DATE}.spin.nickel.g++.1 +../../../src/lmp_serial -in in.spin.nickel +cp log.lammps log.${DATE}.spin.nickel.g++.4 +../../../src/lmp_serial -in in.spin.nickel_cubic +cp log.lammps log.${DATE}.spin.nickel_cubic.g++.1 +../../../src/lmp_serial -in in.spin.nickel_cubic +cp log.lammps log.${DATE}.spin.nickel_cubic.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# read restart +cd read_restart/ +../../../src/lmp_serial -in in.spin.write_restart +cp log.lammps log.${DATE}.spin.write_restart.g++.1 +../../../src/lmp_serial -in in.spin.write_restart +cp log.lammps log.${DATE}.spin.write_restart.g++.4 +../../../src/lmp_serial -in in.spin.restart +cp log.lammps log.${DATE}.spin.restart.g++.1 +../../../src/lmp_serial -in in.spin.restart +cp log.lammps log.${DATE}.spin.restart.g++.4 +../../../src/lmp_serial -in in.spin.read_data +cp log.lammps log.${DATE}.spin.read_data.g++.1 +../../../src/lmp_serial -in in.spin.read_data +cp log.lammps log.${DATE}.spin.read_data.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# setforce +cd setforce_spin/ +../../../src/lmp_serial -in in.spin.setforce +cp log.lammps log.${DATE}.spin.setforce.g++.1 +../../../src/lmp_serial -in in.spin.setforce +cp log.lammps log.${DATE}.spin.setforce.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# spin minimizers +cd spinmin/ +../../../src/lmp_serial -in in.spin.bfo_min +cp log.lammps log.${DATE}.spin.bfo_min.g++.1 +../../../src/lmp_serial -in in.spin.bfo_min +cp log.lammps log.${DATE}.spin.bfo_min.g++.4 +../../../src/lmp_serial -in in.spin.bfo_min_cg +cp log.lammps log.${DATE}.spin.bfo_min_cg.g++.1 +../../../src/lmp_serial -in in.spin.bfo_min_cg +cp log.lammps log.${DATE}.spin.bfo_min_cg.g++.4 +../../../src/lmp_serial -in in.spin.bfo_min_lbfgs +cp log.lammps log.${DATE}.spin.bfo_min_lbfgs.g++.1 +../../../src/lmp_serial -in in.spin.bfo_min_lbfgs +cp log.lammps log.${DATE}.spin.bfo_min_lbfgs.g++.4 +../../../src/lmp_serial -in in.spin.iron_min +cp log.lammps log.${DATE}.spin.iron_min.g++.1 +../../../src/lmp_serial -in in.spin.iron_min +cp log.lammps log.${DATE}.spin.iron_min.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. diff --git a/examples/SPIN/setforce_spin/in.spin.setforce b/examples/SPIN/setforce_spin/in.spin.setforce index 0d65955a29..4edf70eb52 100644 --- a/examples/SPIN/setforce_spin/in.spin.setforce +++ b/examples/SPIN/setforce_spin/in.spin.setforce @@ -48,7 +48,7 @@ variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] thermo 100 -thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal +thermo_style custom step time v_magx v_magz v_magnorm v_tmag pe v_emag etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz diff --git a/examples/SPIN/test_problems/README b/examples/SPIN/test_problems/README index 5557e3d42b..0a1362ec9c 100644 --- a/examples/SPIN/test_problems/README +++ b/examples/SPIN/test_problems/README @@ -1,4 +1,4 @@ -** The objective of the benchmark examples in this directory +** The objective of the test problems in this directory is the following twofold: - verify the implementation of the LAMMPS' SPIN package by comparing its results to well-known analytic results, or @@ -6,39 +6,39 @@ - provide users with simple comparisons, allowing them to better understand what is implemented in the code. -The LAMMPS input file (bench-*) can be modified, as well as the +The LAMMPS input file (test-*) can be modified, as well as the associated python script, in order to try different comparisons. All scripts can be run by executing the shell script from its directory. Example: -./run-bench-exchange.sh from the benchmarck_damped_exchange/ +./run-test-exchange.sh from the validation_damped_exchange/ directory. -** Below a brief description of the different benchmark +** Below a brief description of the different validation problems: -- benchmarck_damped_precession: +- validation_damped_precession: simulates the damped precession of a single spin in a magnetic field. - Run as: ./run-bench-prec.sh + Run as: ./run-test-prec.sh Output: x, y and z components of the magnetization, and magnetic energy. -- benchmarck_damped_exchange: +- validation_damped_exchange: simulates two spins interacting through the exchange interaction. The parameters in the LAMMPS input script - (bench-spin-precession.in) are calibrated to match the + (test-spin-precession.in) are calibrated to match the exchange definition in the python script (llg_exchange.py). - Run as: ./run-bench-exchange.sh + Run as: ./run-test-exchange.sh Output: average magnetization resulting from the damped precession of the two interacting spins. Also plots the evolution of the magnetic energy. -- benchmarck_langevin_precession: +- validation_langevin_precession: simulates a single spin in a magnetic field and in contact with a thermal bath, and compares the statistical averages of the output to the analytical result of the Langevin function. - Run as: ./run-bench-prec.sh + Run as: ./run-test-prec.sh Output: statistical average of the z-component of the magnetization (along the applied field) and of the magnetic energy versus temperature. Comparison to the Langevin function diff --git a/examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh b/examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh index 15de8d350e..599730fe7b 100755 --- a/examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh +++ b/examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh @@ -5,7 +5,7 @@ rm res_*.dat # compute Lammps ./../../../../src/lmp_serial \ - -in bench-spin-precession.in + -in test-spin-precession.in in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')" en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')" in="$(echo "$in+1" | bc -l)" diff --git a/examples/SPIN/test_problems/validation_damped_exchange/bench-spin-precession.in b/examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in similarity index 100% rename from examples/SPIN/test_problems/validation_damped_exchange/bench-spin-precession.in rename to examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in diff --git a/examples/SPIN/test_problems/validation_damped_exchange/two_spins.data b/examples/SPIN/test_problems/validation_damped_exchange/two_spins.data new file mode 100644 index 0000000000..013f813751 --- /dev/null +++ b/examples/SPIN/test_problems/validation_damped_exchange/two_spins.data @@ -0,0 +1,22 @@ +LAMMPS data file via write_data, version 19 Sep 2019, timestep = 0 + +2 atoms +1 atom types + +0.0 6.0 xlo xhi +0.0 3.0 ylo yhi +0.0 3.0 zlo zhi + +Masses + +1 1 + +Atoms # spin + +1 1 2.0 0.0 0.0 0.0 1.0 0.0 0.0 0 0 0 +2 1 2.0 3.0 0.0 0.0 0.0 1.0 0.0 0 0 0 + +Velocities + +1 0.0 0.0 0.0 +2 0.0 0.0 0.0 diff --git a/examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh b/examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh index 49ebc2ac4e..e21f28521a 100755 --- a/examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh +++ b/examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh @@ -5,7 +5,7 @@ rm res_*.dat # compute Lammps ./../../../../src/lmp_serial \ - -in bench-spin-precession.in + -in test-spin-precession.in in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')" en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')" in="$(echo "$in+1" | bc -l)" diff --git a/examples/SPIN/test_problems/validation_damped_precession/bench-spin-precession.in b/examples/SPIN/test_problems/validation_damped_precession/test-spin-precession.in similarity index 92% rename from examples/SPIN/test_problems/validation_damped_precession/bench-spin-precession.in rename to examples/SPIN/test_problems/validation_damped_precession/test-spin-precession.in index ed8a5caeaf..6722e2a5ed 100644 --- a/examples/SPIN/test_problems/validation_damped_precession/bench-spin-precession.in +++ b/examples/SPIN/test_problems/validation_damped_precession/test-spin-precession.in @@ -26,6 +26,7 @@ variable Temperature equal 0.0 variable Nsteps equal 500000 fix 1 all nve/spin lattice no +# fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 fix_modify 2 energy yes fix 3 all langevin/spin ${Temperature} 0.01 12345 diff --git a/examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.in b/examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.in new file mode 100644 index 0000000000..45da087477 --- /dev/null +++ b/examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.in @@ -0,0 +1,46 @@ +#LAMMPS in.run + +units metal +atom_style spin +atom_modify map array +boundary p p p + +# read_data singlespin.data + +lattice sc 3.0 +region box block 0.0 1.0 0.0 1.0 0.0 1.0 +create_box 1 box +create_atoms 1 box + +mass 1 1.0 +set type 1 spin 1.0 0.0 0.0 1.0 + +# defines a pair/style for neighbor list, but do not use it +pair_style spin/exchange 4.0 +pair_coeff * * exchange 1.0 0.0 0.0 1.0 + +group bead type 1 + +variable H equal 10.0 +variable Kan equal 0.0 +variable Temperature equal 19.00000000000000000000 +variable RUN equal 1000000 + +fix 1 all nve/spin lattice no +fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 +fix_modify 2 energy yes +fix 3 all langevin/spin ${Temperature} 0.01 12345 + +compute compute_spin all spin +compute outsp all property/atom spx spy spz sp +compute magsz all reduce ave c_outsp[3] + +thermo 50000 +thermo_style custom step time temp vol pe c_compute_spin[5] etotal + +variable magnetic_energy equal c_compute_spin[5] + +fix avespin all ave/time 1 ${RUN} ${RUN} v_Temperature v_H v_Kan c_magsz v_magnetic_energy file average_spin + +timestep 0.1 +run ${RUN} diff --git a/examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh b/examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh index 98fceeca95..2427e20095 100755 --- a/examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh +++ b/examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh @@ -10,10 +10,9 @@ N=20 for (( i=0; i<$N; i++ )) do temp="$(echo "$tempi+$i*($tempf-$tempi)/$N" | bc -l)" - sed s/temperature/${temp}/g bench-prec-spin.template > \ - bench-prec-spin.in - ./../../../../src/lmp_serial \ - -in bench-prec-spin.in + sed s/temperature/${temp}/g test-prec-spin.template > \ + test-prec-spin.in + ./../../../../src/lmp_serial -in test-prec-spin.in Hz="$(tail -n 1 average_spin | awk -F " " '{print $3}')" sz="$(tail -n 1 average_spin | awk -F " " '{print $5}')" en="$(tail -n 1 average_spin | awk -F " " '{print $6}')" diff --git a/examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.template b/examples/SPIN/test_problems/validation_langevin_precession/test-prec-spin.template similarity index 100% rename from examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.template rename to examples/SPIN/test_problems/validation_langevin_precession/test-prec-spin.template diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 8a71be019b..9a759134b4 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -41,13 +41,20 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg) + Compute(lmp, narg, arg), pair(NULL), spin_pairs(NULL) { if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command"); vector_flag = 1; size_vector = 6; extvector = 0; + // npairs = npairspin = 0; + + // initialize the magnetic interaction flags + + pair_spin_flag = 0; + long_spin_flag = 0; + precession_spin_flag = 0; init(); @@ -60,6 +67,7 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : ComputeSpin::~ComputeSpin() { memory->destroy(vector); + delete [] spin_pairs; } /* ---------------------------------------------------------------------- */ @@ -68,7 +76,11 @@ void ComputeSpin::init() { hbar = force->hplanck/MY_2PI; kb = force->boltz; + npairs = npairspin = 0; + precession_spin_flag = 0; + // set ptrs on Pair/Spin styles + // loop 1: obtain # of Pairs, and # of Pair/Spin styles if (force->pair_match("spin",0,0)) { // only one Pair/Spin style @@ -173,9 +185,10 @@ void ComputeSpin::compute_vector() // update magnetic precession energies if (precession_spin_flag) { - magenergy -= lockprecessionspin->compute_zeeman_energy(sp[i]); - magenergy -= lockprecessionspin->compute_anisotropy_energy(sp[i]); - magenergy -= lockprecessionspin->compute_cubic_energy(sp[i]); + magenergy += lockprecessionspin->emag[i]; + // magenergy -= lockprecessionspin->compute_zeeman_energy(sp[i]); + // magenergy -= lockprecessionspin->compute_anisotropy_energy(sp[i]); + // magenergy -= lockprecessionspin->compute_cubic_energy(sp[i]); } // update magnetic pair interactions diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 57e4549718..ffe3fc838c 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -30,6 +30,7 @@ #include "force.h" #include "input.h" #include "math_const.h" +#include "memory.h" #include "modify.h" #include "respa.h" #include "update.h" @@ -43,7 +44,7 @@ enum{CONSTANT,EQUAL}; /* ---------------------------------------------------------------------- */ -FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), emag(NULL) { if (narg < 7) error->all(FLERR,"Illegal precession/spin command"); @@ -154,6 +155,9 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lm FixPrecessionSpin::~FixPrecessionSpin() { delete [] magstr; + + // test emag list storing mag energies + memory->destroy(emag); } /* ---------------------------------------------------------------------- */ @@ -213,6 +217,11 @@ void FixPrecessionSpin::init() if (varflag == CONSTANT) set_magneticprecession(); + // test emag list storing mag energies + // init. size of energy stacking lists + + nlocal_max = atom->nlocal; + memory->grow(emag,nlocal_max,"pair/spin:emag"); } /* ---------------------------------------------------------------------- */ @@ -252,21 +261,33 @@ void FixPrecessionSpin::post_force(int /* vflag */) double **fm = atom->fm; double **sp = atom->sp; const int nlocal = atom->nlocal; - double spi[3], fmi[3], epreci; + double spi[4], fmi[3], epreci; + // test emag list storing mag energies + // checking size of emag + if (nlocal_max < nlocal) { // grow emag lists if necessary + nlocal_max = nlocal; + memory->grow(emag,nlocal_max,"pair/spin:emag"); + } + eflag = 0; eprec = 0.0; for (int i = 0; i < nlocal; i++) { + + // test emag list storing mag energies + emag[i] = 0.0; + if (mask[i] & groupbit) { epreci = 0.0; spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; + spi[3] = sp[i][3]; fmi[0] = fmi[1] = fmi[2] = 0.0; if (zeeman_flag) { // compute Zeeman interaction compute_zeeman(i,fmi); - epreci -= hbar*(spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + epreci -= compute_zeeman_energy(spi); } if (aniso_flag) { // compute magnetic anisotropy @@ -279,6 +300,7 @@ void FixPrecessionSpin::post_force(int /* vflag */) epreci -= compute_cubic_energy(spi); } + emag[i] += epreci; eprec += epreci; fm[i][0] += fmi[0]; fm[i][1] += fmi[1]; diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index 3c809506c1..7767864655 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -57,6 +57,10 @@ class FixPrecessionSpin : public Fix { void compute_cubic(double *, double *); double compute_cubic_energy(double *); + // test emag list storing mag energies + int nlocal_max; // max value of nlocal (for size of lists) + double *emag; // energy list + protected: int style; // style of the magnetic precession diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index 01b8775eab..112f404bc0 100644 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -42,7 +42,7 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp) +PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp), emag(NULL) { hbar = force->hplanck/MY_2PI; single_enable = 0; -- GitLab From 72a9ce0f323f00375cfaed51df0c868c2e21eaff Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 4 Mar 2020 12:31:37 -0700 Subject: [PATCH 019/235] Add loop chunking option to compute_orientorder_atom_kokkos --- .../compute_orientorder_atom_kokkos.cpp | 173 ++++++++++-------- src/KOKKOS/compute_orientorder_atom_kokkos.h | 2 +- src/compute_orientorder_atom.cpp | 8 + src/compute_orientorder_atom.h | 1 + 4 files changed, 105 insertions(+), 79 deletions(-) diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index 65bb08b18d..a4a4451197 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -130,9 +130,6 @@ void ComputeOrientOrderAtomKokkos::compute_peratom() d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - maxneigh = 0; - Kokkos::parallel_reduce("ComputeOrientOrderAtomKokkos::find_max_neighs",inum, FindMaxNumNeighs(k_list), Kokkos::Experimental::Max(maxneigh)); - // grow order parameter array if necessary if (atom->nmax > nmax) { @@ -141,21 +138,29 @@ void ComputeOrientOrderAtomKokkos::compute_peratom() memoryKK->create_kokkos(k_qnarray,qnarray,nmax,ncol,"orientorder/atom:qnarray"); array_atom = qnarray; d_qnarray = k_qnarray.template view(); + } - d_qnm = t_sna_3c("orientorder/atom:qnm",nmax,nqlist,2*qmax+1); - d_ncount = t_sna_1i("orientorder/atom:ncount",nmax); + chunk_size = MIN(chunksize,inum); // "chunksize" variable is set by user + chunk_offset = 0; - // insure distsq and nearest arrays are long enough - - if (maxneigh > d_distsq.extent(1)) { - d_distsq = t_sna_2d_lr("orientorder/atom:distsq",nmax,maxneigh); - d_nearest = t_sna_2i_lr("orientorder/atom:nearest",nmax,maxneigh); - d_rlist = t_sna_3d_lr("orientorder/atom:rlist",nmax,maxneigh,3); - - d_distsq_um = d_distsq; - d_rlist_um = d_rlist; - d_nearest_um = d_nearest; - } + if (chunk_size > d_ncount.extent(0)) { + d_qnm = t_sna_3c("orientorder/atom:qnm",chunk_size,nqlist,2*qmax+1); + d_ncount = t_sna_1i("orientorder/atom:ncount",chunk_size); + } + + // insure distsq and nearest arrays are long enough + + maxneigh = 0; + Kokkos::parallel_reduce("ComputeOrientOrderAtomKokkos::find_max_neighs",inum, FindMaxNumNeighs(k_list), Kokkos::Experimental::Max(maxneigh)); + + if (chunk_size > d_distsq.extent(0) || maxneigh > d_distsq.extent(1)) { + d_distsq = t_sna_2d_lr("orientorder/atom:distsq",nmax,maxneigh); + d_nearest = t_sna_2i_lr("orientorder/atom:nearest",nmax,maxneigh); + d_rlist = t_sna_3d_lr("orientorder/atom:rlist",nmax,maxneigh,3); + + d_distsq_um = d_distsq; + d_rlist_um = d_rlist; + d_nearest_um = d_nearest; } // compute order parameter for each atom in group @@ -178,21 +183,29 @@ void ComputeOrientOrderAtomKokkos::compute_peratom() copymode = 1; - //Neigh - typename Kokkos::TeamPolicy policy_neigh(inum,team_size,vector_length); - Kokkos::parallel_for("ComputeOrientOrderAtomNeigh",policy_neigh,*this); + while (chunk_offset < inum) { // chunk up loop to prevent running out of memory - //Select3 - typename Kokkos::RangePolicy policy_select3(0,inum); - Kokkos::parallel_for("ComputeOrientOrderAtomSelect3",policy_select3,*this); + if (chunk_size > inum - chunk_offset) + chunk_size = inum - chunk_offset; - //BOOP1 - typename Kokkos::TeamPolicy policy_boop1(((inum+team_size-1)/team_size)*maxneigh,team_size,vector_length); - Kokkos::parallel_for("ComputeOrientOrderAtomBOOP1",policy_boop1,*this); + //Neigh + typename Kokkos::TeamPolicy policy_neigh(chunk_size,team_size,vector_length); + Kokkos::parallel_for("ComputeOrientOrderAtomNeigh",policy_neigh,*this); + + //Select3 + typename Kokkos::RangePolicy policy_select3(0,chunk_size); + Kokkos::parallel_for("ComputeOrientOrderAtomSelect3",policy_select3,*this); + + //BOOP1 + typename Kokkos::TeamPolicy policy_boop1(((chunk_size+team_size-1)/team_size)*maxneigh,team_size,vector_length); + Kokkos::parallel_for("ComputeOrientOrderAtomBOOP1",policy_boop1,*this); + + //BOOP2 + typename Kokkos::RangePolicy policy_boop2(0,chunk_size); + Kokkos::parallel_for("ComputeOrientOrderAtomBOOP2",policy_boop2,*this); - //BOOP2 - typename Kokkos::RangePolicy policy_boop2(0,inum); - Kokkos::parallel_for("ComputeOrientOrderAtomBOOP2",policy_boop2,*this); + chunk_offset += chunk_size; + } // end while copymode = 0; @@ -207,7 +220,7 @@ KOKKOS_INLINE_FUNCTION void ComputeOrientOrderAtomKokkos::operator() (TagComputeOrientOrderAtomNeigh,const typename Kokkos::TeamPolicy::member_type& team) const { const int ii = team.league_rank(); - const int i = d_ilist[ii]; + const int i = d_ilist[ii + chunk_offset]; if (mask[i] & groupbit) { const X_FLOAT xtmp = x(i,0); const X_FLOAT ytmp = x(i,1); @@ -263,7 +276,7 @@ template KOKKOS_INLINE_FUNCTION void ComputeOrientOrderAtomKokkos::operator() (TagComputeOrientOrderAtomSelect3,const int& ii) const { - const int i = d_ilist[ii]; + const int i = d_ilist[ii + chunk_offset]; const int ncount = d_ncount(ii); // if not nnn neighbors, order parameter = 0; @@ -287,11 +300,12 @@ KOKKOS_INLINE_FUNCTION void ComputeOrientOrderAtomKokkos::operator() (TagComputeOrientOrderAtomBOOP1,const typename Kokkos::TeamPolicy::member_type& team) const { // Extract the atom number - int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); - if (ii >= inum) return; + int ii = team.team_rank() + team.team_size() * (team.league_rank() % + ((chunk_size+team.team_size()-1)/team.team_size())); + if (ii >= chunk_size) return; // Extract the neighbor number - const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size()); + const int jj = team.league_rank() / ((chunk_size+team.team_size()-1)/team.team_size()); const int ncount = d_ncount(ii); if (jj >= ncount) return; @@ -306,7 +320,6 @@ void ComputeOrientOrderAtomKokkos::operator() (TagComputeOrientOrder template KOKKOS_INLINE_FUNCTION void ComputeOrientOrderAtomKokkos::operator() (TagComputeOrientOrderAtomBOOP2,const int& ii) const { - const int i = d_ilist[ii]; const int ncount = d_ncount(ii); calc_boop2(ncount, ii); } @@ -338,14 +351,14 @@ void ComputeOrientOrderAtomKokkos::operator() (TagComputeOrientOrder template KOKKOS_INLINE_FUNCTION -void ComputeOrientOrderAtomKokkos::select3(int k, int n, int iatom) const +void ComputeOrientOrderAtomKokkos::select3(int k, int n, int ii) const { int i,ir,j,l,mid,ia,itmp; double a,tmp,a3[3]; - auto arr = Kokkos::subview(d_distsq_um, iatom, Kokkos::ALL); - auto iarr = Kokkos::subview(d_nearest_um, iatom, Kokkos::ALL); - auto arr3 = Kokkos::subview(d_rlist_um, iatom, Kokkos::ALL, Kokkos::ALL); + auto arr = Kokkos::subview(d_distsq_um, ii, Kokkos::ALL); + auto iarr = Kokkos::subview(d_nearest_um, ii, Kokkos::ALL); + auto arr3 = Kokkos::subview(d_rlist_um, ii, Kokkos::ALL, Kokkos::ALL); l = 0; ir = n-1; @@ -414,11 +427,13 @@ void ComputeOrientOrderAtomKokkos::select3(int k, int n, int iatom) template KOKKOS_INLINE_FUNCTION -void ComputeOrientOrderAtomKokkos::calc_boop1(int ncount, int iatom, int ineigh) const +void ComputeOrientOrderAtomKokkos::calc_boop1(int ncount, int ii, int ineigh) const { - const double r0 = d_rlist(iatom,ineigh,0); - const double r1 = d_rlist(iatom,ineigh,1); - const double r2 = d_rlist(iatom,ineigh,2); + const int i = d_ilist[ii + chunk_offset]; + + const double r0 = d_rlist(ii,ineigh,0); + const double r1 = d_rlist(ii,ineigh,1); + const double r2 = d_rlist(ii,ineigh,2); const double rmag = sqrt(r0*r0 + r1*r1 + r2*r2); if(rmag <= MY_EPSILON) { return; @@ -439,27 +454,27 @@ void ComputeOrientOrderAtomKokkos::calc_boop1(int ncount, int iatom, for (int il = 0; il < nqlist; il++) { const int l = d_qlist[il]; - //d_qnm(iatom,il,l).re += polar_prefactor(l, 0, costheta); + //d_qnm(ii,il,l).re += polar_prefactor(l, 0, costheta); const double polar_pf = polar_prefactor(l, 0, costheta); - Kokkos::atomic_add(&(d_qnm(iatom,il,l).re), polar_pf); + Kokkos::atomic_add(&(d_qnm(ii,il,l).re), polar_pf); SNAcomplex expphim = {expphi.re,expphi.im}; for(int m = 1; m <= +l; m++) { const double prefactor = polar_prefactor(l, m, costheta); SNAcomplex c = {prefactor * expphim.re, prefactor * expphim.im}; - //d_qnm(iatom,il,m+l).re += c.re; - //d_qnm(iatom,il,m+l).im += c.im; - Kokkos::atomic_add(&(d_qnm(iatom,il,m+l).re), c.re); - Kokkos::atomic_add(&(d_qnm(iatom,il,m+l).im), c.im); + //d_qnm(ii,il,m+l).re += c.re; + //d_qnm(ii,il,m+l).im += c.im; + Kokkos::atomic_add(&(d_qnm(ii,il,m+l).re), c.re); + Kokkos::atomic_add(&(d_qnm(ii,il,m+l).im), c.im); if(m & 1) { - //d_qnm(iatom,il,-m+l).re -= c.re; - //d_qnm(iatom,il,-m+l).im += c.im; - Kokkos::atomic_add(&(d_qnm(iatom,il,-m+l).re), -c.re); - Kokkos::atomic_add(&(d_qnm(iatom,il,-m+l).im), c.im); + //d_qnm(ii,il,-m+l).re -= c.re; + //d_qnm(ii,il,-m+l).im += c.im; + Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).re), -c.re); + Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).im), c.im); } else { - //d_qnm(iatom,il,-m+l).re += c.re; - //d_qnm(iatom,il,-m+l).im -= c.im; - Kokkos::atomic_add(&(d_qnm(iatom,il,-m+l).re), c.re); - Kokkos::atomic_add(&(d_qnm(iatom,il,-m+l).im), -c.im); + //d_qnm(ii,il,-m+l).re += c.re; + //d_qnm(ii,il,-m+l).im -= c.im; + Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).re), c.re); + Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).im), -c.im); } SNAcomplex tmp; tmp.re = expphim.re*expphi.re - expphim.im*expphi.im; @@ -476,16 +491,18 @@ void ComputeOrientOrderAtomKokkos::calc_boop1(int ncount, int iatom, template KOKKOS_INLINE_FUNCTION -void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int iatom) const +void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) const { + const int i = d_ilist[ii + chunk_offset]; + // convert sums to averages double facn = 1.0 / ncount; for (int il = 0; il < nqlist; il++) { int l = d_qlist[il]; for(int m = 0; m < 2*l+1; m++) { - d_qnm(iatom,il,m).re *= facn; - d_qnm(iatom,il,m).im *= facn; + d_qnm(ii,il,m).re *= facn; + d_qnm(ii,il,m).im *= facn; } } @@ -498,8 +515,8 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int iatom) double qnormfac = sqrt(MY_4PI/(2*l+1)); double qm_sum = 0.0; for(int m = 0; m < 2*l+1; m++) - qm_sum += d_qnm(iatom,il,m).re*d_qnm(iatom,il,m).re + d_qnm(iatom,il,m).im*d_qnm(iatom,il,m).im; - d_qnarray(iatom,jj++) = qnormfac * sqrt(qm_sum); + qm_sum += d_qnm(ii,il,m).re*d_qnm(ii,il,m).re + d_qnm(ii,il,m).im*d_qnm(ii,il,m).im; + d_qnarray(i,jj++) = qnormfac * sqrt(qm_sum); } // calculate W_l @@ -513,13 +530,13 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int iatom) for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) { int m = m1 + m2 - l; SNAcomplex qm1qm2; - qm1qm2.re = d_qnm(iatom,il,m1).re*d_qnm(iatom,il,m2).re - d_qnm(iatom,il,m1).im*d_qnm(iatom,il,m2).im; - qm1qm2.im = d_qnm(iatom,il,m1).re*d_qnm(iatom,il,m2).im + d_qnm(iatom,il,m1).im*d_qnm(iatom,il,m2).re; - wlsum += (qm1qm2.re*d_qnm(iatom,il,m).re + qm1qm2.im*d_qnm(iatom,il,m).im)*d_cglist[idxcg_count]; + qm1qm2.re = d_qnm(ii,il,m1).re*d_qnm(ii,il,m2).re - d_qnm(ii,il,m1).im*d_qnm(ii,il,m2).im; + qm1qm2.im = d_qnm(ii,il,m1).re*d_qnm(ii,il,m2).im + d_qnm(ii,il,m1).im*d_qnm(ii,il,m2).re; + wlsum += (qm1qm2.re*d_qnm(ii,il,m).re + qm1qm2.im*d_qnm(ii,il,m).im)*d_cglist[idxcg_count]; idxcg_count++; } } - d_qnarray(iatom,jj++) = wlsum/sqrt(2.0*l+1.0); + d_qnarray(i,jj++) = wlsum/sqrt(2.0*l+1.0); } } @@ -534,19 +551,19 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int iatom) for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) { const int m = m1 + m2 - l; SNAcomplex qm1qm2; - qm1qm2.re = d_qnm(iatom,il,m1).re*d_qnm(iatom,il,m2).re - d_qnm(iatom,il,m1).im*d_qnm(iatom,il,m2).im; - qm1qm2.im = d_qnm(iatom,il,m1).re*d_qnm(iatom,il,m2).im + d_qnm(iatom,il,m1).im*d_qnm(iatom,il,m2).re; - wlsum += (qm1qm2.re*d_qnm(iatom,il,m).re + qm1qm2.im*d_qnm(iatom,il,m).im)*d_cglist[idxcg_count]; + qm1qm2.re = d_qnm(ii,il,m1).re*d_qnm(ii,il,m2).re - d_qnm(ii,il,m1).im*d_qnm(ii,il,m2).im; + qm1qm2.im = d_qnm(ii,il,m1).re*d_qnm(ii,il,m2).im + d_qnm(ii,il,m1).im*d_qnm(ii,il,m2).re; + wlsum += (qm1qm2.re*d_qnm(ii,il,m).re + qm1qm2.im*d_qnm(ii,il,m).im)*d_cglist[idxcg_count]; idxcg_count++; } } // Whats = [w/(q/np.sqrt(np.pi * 4 / (2 * l + 1)))**3 if abs(q) > 1.0e-6 else 0.0 for l,q,w in zip(range(1,max_l+1),Qs,Ws)] - if (d_qnarray(iatom,il) < QEPSILON) - d_qnarray(iatom,jj++) = 0.0; + if (d_qnarray(i,il) < QEPSILON) + d_qnarray(i,jj++) = 0.0; else { const double qnormfac = sqrt(MY_4PI/(2*l+1)); - const double qnfac = qnormfac/d_qnarray(iatom,il); - d_qnarray(iatom,jj++) = wlsum/sqrt(2.0*l+1.0)*(qnfac*qnfac*qnfac); + const double qnfac = qnormfac/d_qnarray(i,il); + d_qnarray(i,jj++) = wlsum/sqrt(2.0*l+1.0)*(qnfac*qnfac*qnfac); } } } @@ -556,17 +573,17 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int iatom) if (qlcompflag) { const int il = iqlcomp; const int l = qlcomp; - if (d_qnarray(iatom,il) < QEPSILON) + if (d_qnarray(i,il) < QEPSILON) for(int m = 0; m < 2*l+1; m++) { - d_qnarray(iatom,jj++) = 0.0; - d_qnarray(iatom,jj++) = 0.0; + d_qnarray(i,jj++) = 0.0; + d_qnarray(i,jj++) = 0.0; } else { const double qnormfac = sqrt(MY_4PI/(2*l+1)); - const double qnfac = qnormfac/d_qnarray(iatom,il); + const double qnfac = qnormfac/d_qnarray(i,il); for(int m = 0; m < 2*l+1; m++) { - d_qnarray(iatom,jj++) = d_qnm(iatom,il,m).re * qnfac; - d_qnarray(iatom,jj++) = d_qnm(iatom,il,m).im * qnfac; + d_qnarray(i,jj++) = d_qnm(ii,il,m).re * qnfac; + d_qnarray(i,jj++) = d_qnm(ii,il,m).im * qnfac; } } } diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.h b/src/KOKKOS/compute_orientorder_atom_kokkos.h index 01d9993af2..4964df52d4 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.h +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.h @@ -87,7 +87,7 @@ class ComputeOrientOrderAtomKokkos : public ComputeOrientOrderAtom { typename AT::t_float_2d d_qnarray; private: - int inum; + int inum,chunk_size,chunk_offset; typename AT::t_x_array_randomread x; typename ArrayTypes::t_int_1d mask; diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index 2abe4e3bb3..c759d14030 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -61,6 +61,7 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg wlflag = 0; wlhatflag = 0; qlcompflag = 0; + chunksize = 16384; // specify which orders to request @@ -143,6 +144,13 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg error->all(FLERR,"Illegal compute orientorder/atom command"); cutsq = cutoff*cutoff; iarg += 2; + } else if (strcmp(arg[iarg],"chunksize") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal compute orientorder/atom command"); + chunksize = force->numeric(FLERR,arg[iarg+1]); + if (chunksize <= 0) + error->all(FLERR,"Illegal compute orientorder/atom command"); + iarg += 2; } else error->all(FLERR,"Illegal compute orientorder/atom command"); } diff --git a/src/compute_orientorder_atom.h b/src/compute_orientorder_atom.h index 46894db373..4e5084bfcd 100644 --- a/src/compute_orientorder_atom.h +++ b/src/compute_orientorder_atom.h @@ -62,6 +62,7 @@ class ComputeOrientOrderAtom : public Compute { virtual void init_clebsch_gordan(); double *cglist; // Clebsch-Gordan coeffs int idxcg_max; + int chunksize; }; } -- GitLab From 60bba3e238d7adbc0f5705f9db112ab34c1df4a2 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 4 Mar 2020 13:08:55 -0700 Subject: [PATCH 020/235] Fix var name --- src/KOKKOS/compute_orientorder_atom_kokkos.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index a4a4451197..0b32d10ace 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -154,9 +154,9 @@ void ComputeOrientOrderAtomKokkos::compute_peratom() Kokkos::parallel_reduce("ComputeOrientOrderAtomKokkos::find_max_neighs",inum, FindMaxNumNeighs(k_list), Kokkos::Experimental::Max(maxneigh)); if (chunk_size > d_distsq.extent(0) || maxneigh > d_distsq.extent(1)) { - d_distsq = t_sna_2d_lr("orientorder/atom:distsq",nmax,maxneigh); - d_nearest = t_sna_2i_lr("orientorder/atom:nearest",nmax,maxneigh); - d_rlist = t_sna_3d_lr("orientorder/atom:rlist",nmax,maxneigh,3); + d_distsq = t_sna_2d_lr("orientorder/atom:distsq",chunk_size,maxneigh); + d_nearest = t_sna_2i_lr("orientorder/atom:nearest",chunk_size,maxneigh); + d_rlist = t_sna_3d_lr("orientorder/atom:rlist",chunk_size,maxneigh,3); d_distsq_um = d_distsq; d_rlist_um = d_rlist; -- GitLab From 9a1b4a8edb9f1d19f79b0f6ab65a9ec4b1ebc9eb Mon Sep 17 00:00:00 2001 From: Michael Lamparski Date: Wed, 28 Aug 2019 11:09:57 -0400 Subject: [PATCH 021/235] Add infrastructure for openmp4 compat --- cmake/CMakeLists.txt | 18 ++++++------ doc/src/Build_basics.rst | 8 ++---- src/USER-OMP/README | 8 ------ src/USER-OMP/hack_openmp_for_pgi_gcc9.sh | 12 -------- src/omp_compat.h | 35 ++++++++++++++++++++++++ 5 files changed, 46 insertions(+), 35 deletions(-) delete mode 100755 src/USER-OMP/hack_openmp_for_pgi_gcc9.sh create mode 100644 src/omp_compat.h diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 4dd079eaae..3dea0db8b0 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -229,16 +229,7 @@ pkg_depends(USER-SCAFACOS MPI) find_package(OpenMP QUIET) -# TODO: this is a temporary workaround until a better solution is found. AK 2019-05-30 -# GNU GCC 9.x uses settings incompatible with our use of 'default(none)' in OpenMP pragmas -# where we assume older GCC semantics. For the time being, we disable OpenMP by default -# for GCC 9.x and beyond. People may manually turn it on, but need to run the script -# src/USER-OMP/hack_openmp_for_pgi_gcc9.sh on all sources to make it compatible with gcc 9. -if ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9)) - option(BUILD_OMP "Build with OpenMP support" OFF) -else() - option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND}) -endif() +option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND}) if(BUILD_OMP) find_package(OpenMP REQUIRED) @@ -248,6 +239,13 @@ if(BUILD_OMP) endif() set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") + + if ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9)) + # GCC 9.x strictly implements OpenMP 4.0 semantics for consts. + add_definitions(-DLMP_OMP_COMPAT=4) + else() + add_definitions(-DLMP_OMP_COMPAT=3) + endif() endif() if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 8ad48b0810..96bc0f5bd1 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -145,11 +145,9 @@ Some compilers do not fully support the ``default(none)`` directive and others (e.g. GCC version 9 and beyond) may implement OpenMP 4.0 semantics, which are incompatible with the OpenMP 3.1 semantics used in LAMMPS (for maximal compatibility with compiler versions in use). -In those case, all ``default(none)`` directives (which aid in detecting -incorrect and unwanted sharing) can be replaced with ``default(shared)`` -while dropping all ``shared()`` directives. The script -'src/USER-OMP/hack_openmp_for_pgi_gcc9.sh' can be used to automate -this conversion. +LAMMPS will try to detect compilers that use OpenMP 4.0 semantics and +change the directives accordingly, but if your compiler is not +detected, you may set the CMake variable ``-D LMP_OMP_COMPAT=4``. ---------- diff --git a/src/USER-OMP/README b/src/USER-OMP/README index 46f63f646b..0aef853bca 100644 --- a/src/USER-OMP/README +++ b/src/USER-OMP/README @@ -9,11 +9,3 @@ doc/Section_accelerate.html, sub-section 5.2 The person who created this package is Axel Kohlmeyer at Temple U (akohlmey at gmail.com). Contact him directly if you have questions. --------------------------- - -This directory also contains a shell script: - -hack_openmp_for_pgi.sh - -which will convert OpenMP directives in src files -into a form compatible with the PGI compiler. diff --git a/src/USER-OMP/hack_openmp_for_pgi_gcc9.sh b/src/USER-OMP/hack_openmp_for_pgi_gcc9.sh deleted file mode 100755 index 6f9f30cedd..0000000000 --- a/src/USER-OMP/hack_openmp_for_pgi_gcc9.sh +++ /dev/null @@ -1,12 +0,0 @@ -#!/bin/sh - -# convert default(none) directives for OpenMP pragmas to default(shared) and remove shared() directive -# this allows compiling OpenMP pragmas in LAMMPS with compilers that don't support default(none) properly -# or require backward incompatible OpenMP 4 and OpenMP 5 semantics - -for f in *.h *.cpp -do \ - sed -e '/#pragma omp/s/^\(.*default\)(none)\(.*\)$/\1(shared)\2/' \ - -e '/#pragma omp/s/shared([a-z0-9,_]\+)//' \ - -i.bak $f -done diff --git a/src/omp_compat.h b/src/omp_compat.h new file mode 100644 index 0000000000..8abf1c54bc --- /dev/null +++ b/src/omp_compat.h @@ -0,0 +1,35 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2020) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +// There is no way to annotate an OpenMP construct that +// (a) accesses const variables, (b) has default(none), +// and (c) is valid in both OpenMP 3.0 and 4.0. +// +// (in OpenMP 3.0, the const variables have a predetermined +// sharing attribute and are *forbidden* from being declared +// in the omp construct. In OpenMP 4.0, this predetermined +// sharing attribute is removed, and thus they are *required* +// to be declared in the omp construct) +// +// To date, most compilers still accept the OpenMP 3.0 form, +// so this is what LAMMPS primarily uses. For those compilers +// that strictly implement OpenMP 4.0 (such as GCC 9.0), we +// give up default(none). +#if LMP_OMP_COMPAT == 4 +# define LMP_SHARED(...) +# define LMP_DEFAULT_NONE default(shared) +#else +# define LMP_SHARED(...) shared(__VA_ARGS__) +# define LMP_DEFAULT_NONE default(none) +#endif + -- GitLab From 0bedebc083d326a4a8c32554dc46c98d2c379016 Mon Sep 17 00:00:00 2001 From: Michael Lamparski Date: Fri, 20 Mar 2020 12:16:22 -0400 Subject: [PATCH 022/235] migrate omp constructs to new macros These changes were automatically generated using the script posted in https://github.com/lammps/lammps/pull/1651#issuecomment-525814475 --- src/MPIIO/dump_atom_mpiio.cpp | 5 ++- src/MPIIO/dump_cfg_mpiio.cpp | 3 +- src/MPIIO/dump_custom_mpiio.cpp | 3 +- src/MPIIO/dump_xyz_mpiio.cpp | 3 +- src/USER-DIFFRACTION/compute_saed.cpp | 3 +- src/USER-DIFFRACTION/compute_xrd.cpp | 3 +- src/USER-INTEL/angle_charmm_intel.cpp | 3 +- src/USER-INTEL/angle_harmonic_intel.cpp | 3 +- src/USER-INTEL/bond_fene_intel.cpp | 3 +- src/USER-INTEL/bond_harmonic_intel.cpp | 3 +- src/USER-INTEL/dihedral_charmm_intel.cpp | 5 ++- src/USER-INTEL/dihedral_fourier_intel.cpp | 3 +- src/USER-INTEL/dihedral_harmonic_intel.cpp | 3 +- src/USER-INTEL/dihedral_opls_intel.cpp | 3 +- src/USER-INTEL/fix_intel.cpp | 3 +- src/USER-INTEL/improper_cvff_intel.cpp | 3 +- src/USER-INTEL/improper_harmonic_intel.cpp | 3 +- src/USER-INTEL/npair_intel.cpp | 3 +- src/USER-INTEL/pppm_disp_intel.cpp | 31 ++++++++-------- src/USER-INTEL/pppm_intel.cpp | 11 +++--- src/USER-OMP/angle_charmm_omp.cpp | 3 +- src/USER-OMP/angle_class2_omp.cpp | 3 +- src/USER-OMP/angle_cosine_delta_omp.cpp | 3 +- src/USER-OMP/angle_cosine_omp.cpp | 3 +- src/USER-OMP/angle_cosine_periodic_omp.cpp | 3 +- src/USER-OMP/angle_cosine_shift_exp_omp.cpp | 3 +- src/USER-OMP/angle_cosine_shift_omp.cpp | 3 +- src/USER-OMP/angle_cosine_squared_omp.cpp | 3 +- src/USER-OMP/angle_dipole_omp.cpp | 3 +- src/USER-OMP/angle_fourier_omp.cpp | 3 +- src/USER-OMP/angle_fourier_simple_omp.cpp | 3 +- src/USER-OMP/angle_harmonic_omp.cpp | 3 +- src/USER-OMP/angle_quartic_omp.cpp | 3 +- src/USER-OMP/angle_sdk_omp.cpp | 3 +- src/USER-OMP/angle_table_omp.cpp | 3 +- src/USER-OMP/bond_class2_omp.cpp | 3 +- src/USER-OMP/bond_fene_expand_omp.cpp | 3 +- src/USER-OMP/bond_fene_omp.cpp | 3 +- src/USER-OMP/bond_gromos_omp.cpp | 3 +- src/USER-OMP/bond_harmonic_omp.cpp | 3 +- src/USER-OMP/bond_harmonic_shift_cut_omp.cpp | 3 +- src/USER-OMP/bond_harmonic_shift_omp.cpp | 3 +- src/USER-OMP/bond_morse_omp.cpp | 3 +- src/USER-OMP/bond_nonlinear_omp.cpp | 3 +- src/USER-OMP/bond_quartic_omp.cpp | 3 +- src/USER-OMP/bond_table_omp.cpp | 3 +- src/USER-OMP/dihedral_charmm_omp.cpp | 3 +- src/USER-OMP/dihedral_class2_omp.cpp | 3 +- .../dihedral_cosine_shift_exp_omp.cpp | 3 +- src/USER-OMP/dihedral_fourier_omp.cpp | 3 +- src/USER-OMP/dihedral_harmonic_omp.cpp | 3 +- src/USER-OMP/dihedral_helix_omp.cpp | 3 +- src/USER-OMP/dihedral_multi_harmonic_omp.cpp | 3 +- src/USER-OMP/dihedral_nharmonic_omp.cpp | 3 +- src/USER-OMP/dihedral_opls_omp.cpp | 3 +- src/USER-OMP/dihedral_quadratic_omp.cpp | 3 +- src/USER-OMP/dihedral_table_omp.cpp | 3 +- src/USER-OMP/domain_omp.cpp | 7 ++-- src/USER-OMP/ewald_omp.cpp | 5 ++- src/USER-OMP/fix_gravity_omp.cpp | 5 ++- src/USER-OMP/fix_neigh_history_omp.cpp | 9 +++-- src/USER-OMP/fix_nh_asphere_omp.cpp | 9 +++-- src/USER-OMP/fix_nh_omp.cpp | 19 +++++----- src/USER-OMP/fix_nh_sphere_omp.cpp | 7 ++-- src/USER-OMP/fix_nve_omp.cpp | 9 +++-- src/USER-OMP/fix_nve_sphere_omp.cpp | 9 +++-- src/USER-OMP/fix_nvt_sllod_omp.cpp | 3 +- src/USER-OMP/fix_omp.cpp | 9 +++-- src/USER-OMP/fix_rigid_nh_omp.cpp | 23 ++++++------ src/USER-OMP/fix_rigid_omp.cpp | 19 +++++----- src/USER-OMP/fix_rigid_small_omp.cpp | 17 +++++---- src/USER-OMP/improper_class2_omp.cpp | 3 +- src/USER-OMP/improper_cossq_omp.cpp | 3 +- src/USER-OMP/improper_cvff_omp.cpp | 3 +- src/USER-OMP/improper_fourier_omp.cpp | 3 +- src/USER-OMP/improper_harmonic_omp.cpp | 3 +- src/USER-OMP/improper_ring_omp.cpp | 3 +- src/USER-OMP/improper_umbrella_omp.cpp | 3 +- src/USER-OMP/msm_cg_omp.cpp | 3 +- src/USER-OMP/msm_omp.cpp | 5 ++- src/USER-OMP/npair_full_bin_atomonly_omp.cpp | 3 +- src/USER-OMP/npair_full_bin_ghost_omp.cpp | 3 +- src/USER-OMP/npair_full_bin_omp.cpp | 3 +- src/USER-OMP/npair_full_multi_omp.cpp | 3 +- src/USER-OMP/npair_full_nsq_ghost_omp.cpp | 3 +- src/USER-OMP/npair_full_nsq_omp.cpp | 3 +- .../npair_half_bin_atomonly_newton_omp.cpp | 3 +- .../npair_half_bin_newtoff_ghost_omp.cpp | 3 +- src/USER-OMP/npair_half_bin_newtoff_omp.cpp | 3 +- src/USER-OMP/npair_half_bin_newton_omp.cpp | 3 +- .../npair_half_bin_newton_tri_omp.cpp | 3 +- src/USER-OMP/npair_half_multi_newtoff_omp.cpp | 3 +- src/USER-OMP/npair_half_multi_newton_omp.cpp | 3 +- .../npair_half_multi_newton_tri_omp.cpp | 3 +- .../npair_half_nsq_newtoff_ghost_omp.cpp | 3 +- src/USER-OMP/npair_half_nsq_newtoff_omp.cpp | 3 +- src/USER-OMP/npair_half_nsq_newton_omp.cpp | 3 +- .../npair_half_respa_bin_newtoff_omp.cpp | 3 +- .../npair_half_respa_bin_newton_omp.cpp | 3 +- .../npair_half_respa_bin_newton_tri_omp.cpp | 3 +- .../npair_half_respa_nsq_newtoff_omp.cpp | 3 +- .../npair_half_respa_nsq_newton_omp.cpp | 3 +- .../npair_half_size_bin_newtoff_omp.cpp | 3 +- .../npair_half_size_bin_newton_omp.cpp | 3 +- .../npair_half_size_bin_newton_tri_omp.cpp | 3 +- .../npair_half_size_nsq_newtoff_omp.cpp | 3 +- .../npair_half_size_nsq_newton_omp.cpp | 3 +- src/USER-OMP/npair_halffull_newtoff_omp.cpp | 3 +- src/USER-OMP/npair_halffull_newton_omp.cpp | 3 +- src/USER-OMP/pair_adp_omp.cpp | 3 +- src/USER-OMP/pair_agni_omp.cpp | 3 +- src/USER-OMP/pair_airebo_omp.cpp | 5 ++- src/USER-OMP/pair_beck_omp.cpp | 3 +- src/USER-OMP/pair_born_coul_long_omp.cpp | 3 +- src/USER-OMP/pair_born_coul_msm_omp.cpp | 3 +- src/USER-OMP/pair_born_coul_wolf_omp.cpp | 3 +- src/USER-OMP/pair_born_omp.cpp | 3 +- src/USER-OMP/pair_brownian_omp.cpp | 3 +- src/USER-OMP/pair_brownian_poly_omp.cpp | 3 +- src/USER-OMP/pair_buck_coul_cut_omp.cpp | 3 +- src/USER-OMP/pair_buck_coul_long_omp.cpp | 3 +- src/USER-OMP/pair_buck_coul_msm_omp.cpp | 3 +- src/USER-OMP/pair_buck_long_coul_long_omp.cpp | 9 +++-- src/USER-OMP/pair_buck_omp.cpp | 3 +- src/USER-OMP/pair_colloid_omp.cpp | 3 +- src/USER-OMP/pair_comb_omp.cpp | 7 ++-- src/USER-OMP/pair_coul_cut_omp.cpp | 3 +- src/USER-OMP/pair_coul_cut_soft_omp.cpp | 3 +- src/USER-OMP/pair_coul_debye_omp.cpp | 3 +- src/USER-OMP/pair_coul_diel_omp.cpp | 3 +- src/USER-OMP/pair_coul_dsf_omp.cpp | 3 +- src/USER-OMP/pair_coul_long_omp.cpp | 3 +- src/USER-OMP/pair_coul_long_soft_omp.cpp | 3 +- src/USER-OMP/pair_coul_msm_omp.cpp | 3 +- src/USER-OMP/pair_coul_wolf_omp.cpp | 3 +- src/USER-OMP/pair_dpd_omp.cpp | 3 +- src/USER-OMP/pair_dpd_tstat_omp.cpp | 3 +- src/USER-OMP/pair_eam_cd_omp.cpp | 3 +- src/USER-OMP/pair_eam_omp.cpp | 3 +- src/USER-OMP/pair_edip_omp.cpp | 3 +- src/USER-OMP/pair_eim_omp.cpp | 3 +- src/USER-OMP/pair_gauss_cut_omp.cpp | 3 +- src/USER-OMP/pair_gauss_omp.cpp | 3 +- src/USER-OMP/pair_gayberne_omp.cpp | 3 +- src/USER-OMP/pair_gran_hertz_history_omp.cpp | 3 +- src/USER-OMP/pair_gran_hooke_history_omp.cpp | 3 +- src/USER-OMP/pair_gran_hooke_omp.cpp | 3 +- src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp | 3 +- .../pair_hbond_dreiding_morse_omp.cpp | 3 +- src/USER-OMP/pair_lj96_cut_omp.cpp | 3 +- ...air_lj_charmm_coul_charmm_implicit_omp.cpp | 3 +- .../pair_lj_charmm_coul_charmm_omp.cpp | 3 +- src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp | 3 +- .../pair_lj_charmm_coul_long_soft_omp.cpp | 3 +- src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp | 3 +- src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp | 3 +- src/USER-OMP/pair_lj_class2_coul_long_omp.cpp | 3 +- src/USER-OMP/pair_lj_class2_omp.cpp | 3 +- src/USER-OMP/pair_lj_cubic_omp.cpp | 3 +- src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp | 3 +- .../pair_lj_cut_coul_cut_soft_omp.cpp | 3 +- src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp | 3 +- src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp | 3 +- src/USER-OMP/pair_lj_cut_coul_long_omp.cpp | 3 +- .../pair_lj_cut_coul_long_soft_omp.cpp | 3 +- src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp | 3 +- src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp | 3 +- src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp | 3 +- src/USER-OMP/pair_lj_cut_omp.cpp | 3 +- src/USER-OMP/pair_lj_cut_soft_omp.cpp | 3 +- src/USER-OMP/pair_lj_cut_thole_long_omp.cpp | 3 +- src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp | 3 +- src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp | 3 +- .../pair_lj_cut_tip4p_long_soft_omp.cpp | 3 +- src/USER-OMP/pair_lj_expand_omp.cpp | 3 +- .../pair_lj_gromacs_coul_gromacs_omp.cpp | 3 +- src/USER-OMP/pair_lj_gromacs_omp.cpp | 3 +- src/USER-OMP/pair_lj_long_coul_long_omp.cpp | 9 +++-- src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp | 9 +++-- src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp | 3 +- src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp | 3 +- src/USER-OMP/pair_lj_sdk_omp.cpp | 3 +- src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp | 3 +- src/USER-OMP/pair_lj_smooth_linear_omp.cpp | 3 +- src/USER-OMP/pair_lj_smooth_omp.cpp | 3 +- src/USER-OMP/pair_lubricate_omp.cpp | 3 +- src/USER-OMP/pair_lubricate_poly_omp.cpp | 3 +- src/USER-OMP/pair_meam_spline_omp.cpp | 3 +- src/USER-OMP/pair_morse_omp.cpp | 3 +- src/USER-OMP/pair_morse_smooth_linear_omp.cpp | 3 +- src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp | 3 +- src/USER-OMP/pair_nm_cut_coul_long_omp.cpp | 3 +- src/USER-OMP/pair_nm_cut_omp.cpp | 3 +- src/USER-OMP/pair_peri_lps_omp.cpp | 3 +- src/USER-OMP/pair_peri_pmb_omp.cpp | 3 +- src/USER-OMP/pair_resquared_omp.cpp | 3 +- src/USER-OMP/pair_soft_omp.cpp | 3 +- src/USER-OMP/pair_sw_omp.cpp | 3 +- src/USER-OMP/pair_table_omp.cpp | 3 +- src/USER-OMP/pair_tersoff_mod_c_omp.cpp | 3 +- src/USER-OMP/pair_tersoff_mod_omp.cpp | 3 +- src/USER-OMP/pair_tersoff_omp.cpp | 3 +- src/USER-OMP/pair_tersoff_table_omp.cpp | 3 +- src/USER-OMP/pair_tip4p_cut_omp.cpp | 3 +- src/USER-OMP/pair_tip4p_long_omp.cpp | 3 +- src/USER-OMP/pair_tip4p_long_soft_omp.cpp | 3 +- src/USER-OMP/pair_ufm_omp.cpp | 3 +- src/USER-OMP/pair_vashishta_omp.cpp | 3 +- src/USER-OMP/pair_vashishta_table_omp.cpp | 3 +- src/USER-OMP/pair_yukawa_colloid_omp.cpp | 3 +- src/USER-OMP/pair_yukawa_omp.cpp | 3 +- src/USER-OMP/pair_zbl_omp.cpp | 3 +- src/USER-OMP/pppm_cg_omp.cpp | 19 +++++----- src/USER-OMP/pppm_disp_omp.cpp | 37 ++++++++++--------- src/USER-OMP/pppm_disp_tip4p_omp.cpp | 37 ++++++++++--------- src/USER-OMP/pppm_omp.cpp | 19 +++++----- src/USER-OMP/pppm_tip4p_omp.cpp | 19 +++++----- src/USER-OMP/reaxc_forces_omp.cpp | 3 +- src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp | 3 +- src/USER-OMP/respa_omp.cpp | 7 ++-- 220 files changed, 587 insertions(+), 367 deletions(-) diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp index 2b663554cc..d59ed7bde8 100644 --- a/src/MPIIO/dump_atom_mpiio.cpp +++ b/src/MPIIO/dump_atom_mpiio.cpp @@ -15,6 +15,7 @@ Contributing author: Paul Coffman (IBM) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "dump_atom_mpiio.h" #include #include @@ -587,7 +588,7 @@ int DumpAtomMPIIO::convert_image_omp(int n, double *mybuf) mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char)); mpifh_buffer_line_per_thread[i][0] = '\0'; -#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf) { int tid = omp_get_thread_num(); int m=0; @@ -677,7 +678,7 @@ int DumpAtomMPIIO::convert_noimage_omp(int n, double *mybuf) mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char)); mpifh_buffer_line_per_thread[i][0] = '\0'; -#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf) { int tid = omp_get_thread_num(); int m=0; diff --git a/src/MPIIO/dump_cfg_mpiio.cpp b/src/MPIIO/dump_cfg_mpiio.cpp index 31848b550c..18368db330 100644 --- a/src/MPIIO/dump_cfg_mpiio.cpp +++ b/src/MPIIO/dump_cfg_mpiio.cpp @@ -15,6 +15,7 @@ Contributing author: Paul Coffman (IBM) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "dump_cfg_mpiio.h" #include #include @@ -365,7 +366,7 @@ int DumpCFGMPIIO::convert_string_omp(int n, double *mybuf) mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char)); mpifh_buffer_line_per_thread[i][0] = '\0'; -#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf) { int tid = omp_get_thread_num(); int m=0; diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp index dca5833c5b..526021d895 100644 --- a/src/MPIIO/dump_custom_mpiio.cpp +++ b/src/MPIIO/dump_custom_mpiio.cpp @@ -15,6 +15,7 @@ Contributing author: Paul Coffman (IBM) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "dump_custom_mpiio.h" #include #include @@ -612,7 +613,7 @@ int DumpCustomMPIIO::convert_string_omp(int n, double *mybuf) mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char)); mpifh_buffer_line_per_thread[i][0] = '\0'; -#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf) { int tid = omp_get_thread_num(); int m=0; diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp index f5caab3a9c..a1e4f21a79 100644 --- a/src/MPIIO/dump_xyz_mpiio.cpp +++ b/src/MPIIO/dump_xyz_mpiio.cpp @@ -15,6 +15,7 @@ Contributing author: Paul Coffman (IBM) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "dump_xyz_mpiio.h" #include #include @@ -350,7 +351,7 @@ int DumpXYZMPIIO::convert_string_omp(int n, double *mybuf) mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char)); mpifh_buffer_line_per_thread[i][0] = '\0'; -#pragma omp parallel default(none) shared(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf) { int tid = omp_get_thread_num(); int m=0; diff --git a/src/USER-DIFFRACTION/compute_saed.cpp b/src/USER-DIFFRACTION/compute_saed.cpp index 7b5b2f4f5b..5dd47b28bd 100644 --- a/src/USER-DIFFRACTION/compute_saed.cpp +++ b/src/USER-DIFFRACTION/compute_saed.cpp @@ -15,6 +15,7 @@ Contributing authors: Shawn Coleman & Douglas Spearot (Arkansas) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "compute_saed.h" #include #include @@ -418,7 +419,7 @@ void ComputeSAED::compute_vector() double frac = 0.1; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(offset,ASFSAED,typelocal,xlocal,Fvec,m,frac) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(offset,ASFSAED,typelocal,xlocal,Fvec,m,frac) #endif { double *f = new double[ntypes]; // atomic structure factor by type diff --git a/src/USER-DIFFRACTION/compute_xrd.cpp b/src/USER-DIFFRACTION/compute_xrd.cpp index 7f69449282..e75546b548 100644 --- a/src/USER-DIFFRACTION/compute_xrd.cpp +++ b/src/USER-DIFFRACTION/compute_xrd.cpp @@ -16,6 +16,7 @@ Updated: 06/17/2015-2 ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "compute_xrd.h" #include #include @@ -353,7 +354,7 @@ void ComputeXRD::compute_array() double frac = 0.1; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(typelocal,xlocal,Fvec,m,frac,ASFXRD) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(typelocal,xlocal,Fvec,m,frac,ASFXRD) #endif { double *f = new double[ntypes]; // atomic structure factor by type diff --git a/src/USER-INTEL/angle_charmm_intel.cpp b/src/USER-INTEL/angle_charmm_intel.cpp index 43de50e7fa..9275e82f1c 100644 --- a/src/USER-INTEL/angle_charmm_intel.cpp +++ b/src/USER-INTEL/angle_charmm_intel.cpp @@ -15,6 +15,7 @@ Contributing author: W. Michael Brown (Intel) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include "angle_charmm_intel.h" @@ -134,7 +135,7 @@ void AngleCharmmIntel::eval(const int vflag, } #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(f_start,f_stride,fc) \ reduction(+:oeangle,ov0,ov1,ov2,ov3,ov4,ov5) #endif diff --git a/src/USER-INTEL/angle_harmonic_intel.cpp b/src/USER-INTEL/angle_harmonic_intel.cpp index d073e7bc56..49a71038da 100644 --- a/src/USER-INTEL/angle_harmonic_intel.cpp +++ b/src/USER-INTEL/angle_harmonic_intel.cpp @@ -15,6 +15,7 @@ Contributing author: W. Michael Brown (Intel) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include "angle_harmonic_intel.h" @@ -134,7 +135,7 @@ void AngleHarmonicIntel::eval(const int vflag, } #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(f_start,f_stride,fc) \ reduction(+:oeangle,ov0,ov1,ov2,ov3,ov4,ov5) #endif diff --git a/src/USER-INTEL/bond_fene_intel.cpp b/src/USER-INTEL/bond_fene_intel.cpp index 6578706a9b..5c58e7bf10 100644 --- a/src/USER-INTEL/bond_fene_intel.cpp +++ b/src/USER-INTEL/bond_fene_intel.cpp @@ -15,6 +15,7 @@ Contributing author: Stan Moore (Sandia) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include "bond_fene_intel.h" @@ -127,7 +128,7 @@ void BondFENEIntel::eval(const int vflag, } #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(f_start,f_stride,fc) \ reduction(+:oebond,ov0,ov1,ov2,ov3,ov4,ov5) #endif diff --git a/src/USER-INTEL/bond_harmonic_intel.cpp b/src/USER-INTEL/bond_harmonic_intel.cpp index 55dda9fa15..8bf0a82218 100644 --- a/src/USER-INTEL/bond_harmonic_intel.cpp +++ b/src/USER-INTEL/bond_harmonic_intel.cpp @@ -15,6 +15,7 @@ Contributing author: W. Michael Brown (Intel) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include "bond_harmonic_intel.h" @@ -127,7 +128,7 @@ void BondHarmonicIntel::eval(const int vflag, } #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(f_start,f_stride,fc) \ reduction(+:oebond,ov0,ov1,ov2,ov3,ov4,ov5) #endif diff --git a/src/USER-INTEL/dihedral_charmm_intel.cpp b/src/USER-INTEL/dihedral_charmm_intel.cpp index 2ea4eb6d21..61fc1dfbd5 100644 --- a/src/USER-INTEL/dihedral_charmm_intel.cpp +++ b/src/USER-INTEL/dihedral_charmm_intel.cpp @@ -15,6 +15,7 @@ Contributing author: W. Michael Brown (Intel) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include "dihedral_charmm_intel.h" @@ -148,7 +149,7 @@ void DihedralCharmmIntel::eval(const int vflag, } #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(f_start,f_stride,fc) \ reduction(+:oevdwl,oecoul,oedihedral,ov0,ov1,ov2,ov3,ov4,ov5, \ opv0,opv1,opv2,opv3,opv4,opv5) @@ -522,7 +523,7 @@ void DihedralCharmmIntel::eval(const int vflag, } #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(f_start,f_stride,fc) \ reduction(+:oevdwl,oecoul,oedihedral,ov0,ov1,ov2,ov3,ov4,ov5, \ opv0,opv1,opv2,opv3,opv4,opv5) diff --git a/src/USER-INTEL/dihedral_fourier_intel.cpp b/src/USER-INTEL/dihedral_fourier_intel.cpp index 8c4a2ce921..fb8051474e 100644 --- a/src/USER-INTEL/dihedral_fourier_intel.cpp +++ b/src/USER-INTEL/dihedral_fourier_intel.cpp @@ -15,6 +15,7 @@ Contributing author: W. Michael Brown (Intel) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include "dihedral_fourier_intel.h" @@ -127,7 +128,7 @@ void DihedralFourierIntel::eval(const int vflag, } #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(f_start,f_stride,fc) \ reduction(+:oedihedral,ov0,ov1,ov2,ov3,ov4,ov5) #endif diff --git a/src/USER-INTEL/dihedral_harmonic_intel.cpp b/src/USER-INTEL/dihedral_harmonic_intel.cpp index 60655f2618..f6c4ea0fde 100644 --- a/src/USER-INTEL/dihedral_harmonic_intel.cpp +++ b/src/USER-INTEL/dihedral_harmonic_intel.cpp @@ -15,6 +15,7 @@ Contributing author: W. Michael Brown (Intel) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include "dihedral_harmonic_intel.h" @@ -127,7 +128,7 @@ void DihedralHarmonicIntel::eval(const int vflag, } #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(f_start,f_stride,fc) \ reduction(+:oedihedral,ov0,ov1,ov2,ov3,ov4,ov5) #endif diff --git a/src/USER-INTEL/dihedral_opls_intel.cpp b/src/USER-INTEL/dihedral_opls_intel.cpp index 5b580cd7d9..79a8874a72 100644 --- a/src/USER-INTEL/dihedral_opls_intel.cpp +++ b/src/USER-INTEL/dihedral_opls_intel.cpp @@ -15,6 +15,7 @@ Contributing author: W. Michael Brown (Intel) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include "dihedral_opls_intel.h" @@ -131,7 +132,7 @@ void DihedralOPLSIntel::eval(const int vflag, } #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(f_start,f_stride,fc) \ reduction(+:oedihedral,ov0,ov1,ov2,ov3,ov4,ov5) #endif diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp index 5ecae79b30..c62a6a432a 100644 --- a/src/USER-INTEL/fix_intel.cpp +++ b/src/USER-INTEL/fix_intel.cpp @@ -16,6 +16,7 @@ Anupama Kurpad (Intel) - Host Affinitization ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "fix_intel.h" #include "comm.h" #include "error.h" @@ -220,7 +221,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) comm->nthreads = nomp; } else { int nthreads; - #pragma omp parallel default(none) shared(nthreads) + #pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthreads) nthreads = omp_get_num_threads(); comm->nthreads = nthreads; } diff --git a/src/USER-INTEL/improper_cvff_intel.cpp b/src/USER-INTEL/improper_cvff_intel.cpp index f198e47d5c..4562c63cdb 100644 --- a/src/USER-INTEL/improper_cvff_intel.cpp +++ b/src/USER-INTEL/improper_cvff_intel.cpp @@ -15,6 +15,7 @@ Contributing author: W. Michael Brown (Intel) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include @@ -138,7 +139,7 @@ void ImproperCvffIntel::eval(const int vflag, } #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(f_start,f_stride,fc) \ reduction(+:oeimproper,ov0,ov1,ov2,ov3,ov4,ov5) #endif diff --git a/src/USER-INTEL/improper_harmonic_intel.cpp b/src/USER-INTEL/improper_harmonic_intel.cpp index d638e6a66e..fc5cf08c52 100644 --- a/src/USER-INTEL/improper_harmonic_intel.cpp +++ b/src/USER-INTEL/improper_harmonic_intel.cpp @@ -15,6 +15,7 @@ Contributing author: W. Michael Brown (Intel) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include @@ -139,7 +140,7 @@ void ImproperHarmonicIntel::eval(const int vflag, } #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(f_start,f_stride,fc) \ reduction(+:oeimproper,ov0,ov1,ov2,ov3,ov4,ov5) #endif diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp index 4256e03b3c..f7a233efc9 100644 --- a/src/USER-INTEL/npair_intel.cpp +++ b/src/USER-INTEL/npair_intel.cpp @@ -15,6 +15,7 @@ Contributing author: W. Michael Brown (Intel) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "comm.h" #include "domain.h" #include "timer.h" @@ -263,7 +264,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, } #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(overflow, nstencilp, binstart, binend) #endif { diff --git a/src/USER-INTEL/pppm_disp_intel.cpp b/src/USER-INTEL/pppm_disp_intel.cpp index fd1302da98..75fdc3b1df 100644 --- a/src/USER-INTEL/pppm_disp_intel.cpp +++ b/src/USER-INTEL/pppm_disp_intel.cpp @@ -15,6 +15,7 @@ Contributing authors: William McDoniel (RWTH Aachen University) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include @@ -729,7 +730,7 @@ void PPPMDispIntel::particle_map(double delx, double dely, double delz, int flag = 0; #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nlocal, nthr, delx, dely, delz, sft, p2g, nup, nlow, nxlo,\ nylo, nzlo, nxhi, nyhi, nzhi) reduction(+:flag) if(!_use_lrt) #endif @@ -803,7 +804,7 @@ void PPPMDispIntel::make_rho_c(IntelBuffers * /*buffers*/) int nthr = comm->nthreads; #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nthr, nlocal, global_density) if(!_use_lrt) #endif { @@ -909,7 +910,7 @@ void PPPMDispIntel::make_rho_c(IntelBuffers * /*buffers*/) // reduce all the perthread_densities into global_density #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nthr, global_density) if(!_use_lrt) #endif { @@ -951,7 +952,7 @@ void PPPMDispIntel::make_rho_g(IntelBuffers * /*buffers*/) int nthr = comm->nthreads; #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nthr, nlocal, global_density) if(!_use_lrt) #endif { @@ -1059,7 +1060,7 @@ void PPPMDispIntel::make_rho_g(IntelBuffers * /*buffers*/) // reduce all the perthread_densities into global_density #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nthr, global_density) if(!_use_lrt) #endif { @@ -1234,7 +1235,7 @@ void PPPMDispIntel::make_rho_none(IntelBuffers * /*buffers*/) int nthr = comm->nthreads; #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nthr, nlocal, global_density) if(!_use_lrt) #endif { @@ -1343,7 +1344,7 @@ void PPPMDispIntel::make_rho_none(IntelBuffers * /*buffers*/) // reduce all the perthread_densities into global_density #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nthr, global_density) if(!_use_lrt) #endif { @@ -1386,7 +1387,7 @@ void PPPMDispIntel::fieldforce_c_ik(IntelBuffers * /*buffers*/) #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nlocal, nthr) if(!_use_lrt) #endif { @@ -1536,7 +1537,7 @@ void PPPMDispIntel::fieldforce_c_ad(IntelBuffers * /*buffers*/) FFT_SCALAR * _noalias const particle_ekz = this->particle_ekz; #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nlocal, nthr) if(!_use_lrt) #endif { @@ -1734,7 +1735,7 @@ void PPPMDispIntel::fieldforce_g_ik(IntelBuffers * /*buffers*/) #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nlocal, nthr) if(!_use_lrt) #endif { @@ -1881,7 +1882,7 @@ void PPPMDispIntel::fieldforce_g_ad(IntelBuffers * /*buffers*/) FFT_SCALAR * _noalias const particle_ekz = this->particle_ekz; #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nlocal, nthr) if(!_use_lrt) #endif { @@ -2078,7 +2079,7 @@ void PPPMDispIntel::fieldforce_a_ik(IntelBuffers * /*buffers*/) #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nlocal, nthr) if(!_use_lrt) #endif { @@ -2312,7 +2313,7 @@ void PPPMDispIntel::fieldforce_a_ad(IntelBuffers * /*buffers*/) FFT_SCALAR * _noalias const particle_ekz6 = this->particle_ekz6; #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nlocal, nthr) if(!_use_lrt) #endif { @@ -2603,7 +2604,7 @@ void PPPMDispIntel::fieldforce_none_ik(IntelBuffers * /*buffers*/) #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nlocal, nthr) if(!_use_lrt) #endif { @@ -2762,7 +2763,7 @@ void PPPMDispIntel::fieldforce_none_ad(IntelBuffers * /*buffers*/) int nthr = comm->nthreads; #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nlocal, nthr) if(!_use_lrt) #endif { diff --git a/src/USER-INTEL/pppm_intel.cpp b/src/USER-INTEL/pppm_intel.cpp index e3bf779cc1..d643da96b2 100644 --- a/src/USER-INTEL/pppm_intel.cpp +++ b/src/USER-INTEL/pppm_intel.cpp @@ -18,6 +18,7 @@ W. Michael Brown (Intel) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include @@ -372,7 +373,7 @@ void PPPMIntel::particle_map(IntelBuffers *buffers) error->one(FLERR,"Non-numeric box dimensions - simulation unstable"); #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nlocal, nthr) reduction(+:flag) if(!_use_lrt) #endif { @@ -446,7 +447,7 @@ void PPPMIntel::make_rho(IntelBuffers *buffers) nthr = comm->nthreads; #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nthr, nlocal, global_density) if(!_use_lrt) #endif { @@ -549,7 +550,7 @@ void PPPMIntel::make_rho(IntelBuffers *buffers) // reduce all the perthread_densities into global_density if (nthr > 1) { #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nthr, global_density) if(!_use_lrt) #endif { @@ -598,7 +599,7 @@ void PPPMIntel::fieldforce_ik(IntelBuffers *buffers) } #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nlocal, nthr) if(!_use_lrt) #endif { @@ -749,7 +750,7 @@ void PPPMIntel::fieldforce_ad(IntelBuffers *buffers) } #if defined(_OPENMP) - #pragma omp parallel default(none) \ + #pragma omp parallel LMP_DEFAULT_NONE \ shared(nlocal, nthr) if(!_use_lrt) #endif { diff --git a/src/USER-OMP/angle_charmm_omp.cpp b/src/USER-OMP/angle_charmm_omp.cpp index 116c937788..6933afdcd9 100644 --- a/src/USER-OMP/angle_charmm_omp.cpp +++ b/src/USER-OMP/angle_charmm_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_charmm_omp.h" #include #include "atom.h" @@ -47,7 +48,7 @@ void AngleCharmmOMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/angle_class2_omp.cpp b/src/USER-OMP/angle_class2_omp.cpp index 9aab1d73b3..09ee59d5af 100644 --- a/src/USER-OMP/angle_class2_omp.cpp +++ b/src/USER-OMP/angle_class2_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_class2_omp.h" #include #include "atom.h" @@ -47,7 +48,7 @@ void AngleClass2OMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/angle_cosine_delta_omp.cpp b/src/USER-OMP/angle_cosine_delta_omp.cpp index 44326c124e..ca5afe1449 100644 --- a/src/USER-OMP/angle_cosine_delta_omp.cpp +++ b/src/USER-OMP/angle_cosine_delta_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_cosine_delta_omp.h" #include #include "atom.h" @@ -47,7 +48,7 @@ void AngleCosineDeltaOMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/angle_cosine_omp.cpp b/src/USER-OMP/angle_cosine_omp.cpp index 3bfa2aa39c..48fdd9ba60 100644 --- a/src/USER-OMP/angle_cosine_omp.cpp +++ b/src/USER-OMP/angle_cosine_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_cosine_omp.h" #include #include "atom.h" @@ -47,7 +48,7 @@ void AngleCosineOMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/angle_cosine_periodic_omp.cpp b/src/USER-OMP/angle_cosine_periodic_omp.cpp index 700179119c..a0e45fe131 100644 --- a/src/USER-OMP/angle_cosine_periodic_omp.cpp +++ b/src/USER-OMP/angle_cosine_periodic_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_cosine_periodic_omp.h" #include #include "atom.h" @@ -49,7 +50,7 @@ void AngleCosinePeriodicOMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp index 1e37688425..21019336b3 100644 --- a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp +++ b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_cosine_shift_exp_omp.h" #include #include "atom.h" @@ -47,7 +48,7 @@ void AngleCosineShiftExpOMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/angle_cosine_shift_omp.cpp b/src/USER-OMP/angle_cosine_shift_omp.cpp index 35b409edf1..1e6d712b62 100644 --- a/src/USER-OMP/angle_cosine_shift_omp.cpp +++ b/src/USER-OMP/angle_cosine_shift_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_cosine_shift_omp.h" #include #include "atom.h" @@ -47,7 +48,7 @@ void AngleCosineShiftOMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/angle_cosine_squared_omp.cpp b/src/USER-OMP/angle_cosine_squared_omp.cpp index 9da5a0fce3..6df1e028a0 100644 --- a/src/USER-OMP/angle_cosine_squared_omp.cpp +++ b/src/USER-OMP/angle_cosine_squared_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_cosine_squared_omp.h" #include #include "atom.h" @@ -47,7 +48,7 @@ void AngleCosineSquaredOMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/angle_dipole_omp.cpp b/src/USER-OMP/angle_dipole_omp.cpp index 33ec216f6a..26d8a7817e 100644 --- a/src/USER-OMP/angle_dipole_omp.cpp +++ b/src/USER-OMP/angle_dipole_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_dipole_omp.h" #include #include "atom.h" @@ -51,7 +52,7 @@ void AngleDipoleOMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/angle_fourier_omp.cpp b/src/USER-OMP/angle_fourier_omp.cpp index 64ff99e6c6..b6ddea3ff9 100644 --- a/src/USER-OMP/angle_fourier_omp.cpp +++ b/src/USER-OMP/angle_fourier_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_fourier_omp.h" #include #include "atom.h" @@ -47,7 +48,7 @@ void AngleFourierOMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/angle_fourier_simple_omp.cpp b/src/USER-OMP/angle_fourier_simple_omp.cpp index 2ae8c5561d..992acf7c99 100644 --- a/src/USER-OMP/angle_fourier_simple_omp.cpp +++ b/src/USER-OMP/angle_fourier_simple_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_fourier_simple_omp.h" #include #include "atom.h" @@ -47,7 +48,7 @@ void AngleFourierSimpleOMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/angle_harmonic_omp.cpp b/src/USER-OMP/angle_harmonic_omp.cpp index 66c0602396..0cfc6f95af 100644 --- a/src/USER-OMP/angle_harmonic_omp.cpp +++ b/src/USER-OMP/angle_harmonic_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_harmonic_omp.h" #include #include "atom.h" @@ -47,7 +48,7 @@ void AngleHarmonicOMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/angle_quartic_omp.cpp b/src/USER-OMP/angle_quartic_omp.cpp index 903b0e4225..a774edb8c4 100644 --- a/src/USER-OMP/angle_quartic_omp.cpp +++ b/src/USER-OMP/angle_quartic_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_quartic_omp.h" #include #include "atom.h" @@ -47,7 +48,7 @@ void AngleQuarticOMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/angle_sdk_omp.cpp b/src/USER-OMP/angle_sdk_omp.cpp index 3c8ee9cde8..e0bc021f1b 100644 --- a/src/USER-OMP/angle_sdk_omp.cpp +++ b/src/USER-OMP/angle_sdk_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_sdk_omp.h" #include #include "atom.h" @@ -49,7 +50,7 @@ void AngleSDKOMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/angle_table_omp.cpp b/src/USER-OMP/angle_table_omp.cpp index de36d09980..1af60f85f6 100644 --- a/src/USER-OMP/angle_table_omp.cpp +++ b/src/USER-OMP/angle_table_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "angle_table_omp.h" #include #include "atom.h" @@ -47,7 +48,7 @@ void AngleTableOMP::compute(int eflag, int vflag) const int inum = neighbor->nanglelist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/bond_class2_omp.cpp b/src/USER-OMP/bond_class2_omp.cpp index 9da50d1aa0..06edf46024 100644 --- a/src/USER-OMP/bond_class2_omp.cpp +++ b/src/USER-OMP/bond_class2_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "bond_class2_omp.h" #include "atom.h" #include "comm.h" @@ -47,7 +48,7 @@ void BondClass2OMP::compute(int eflag, int vflag) const int inum = neighbor->nbondlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/bond_fene_expand_omp.cpp b/src/USER-OMP/bond_fene_expand_omp.cpp index a937cb6c34..5f3dd48841 100644 --- a/src/USER-OMP/bond_fene_expand_omp.cpp +++ b/src/USER-OMP/bond_fene_expand_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "bond_fene_expand_omp.h" #include "atom.h" #include "comm.h" @@ -48,7 +49,7 @@ void BondFENEExpandOMP::compute(int eflag, int vflag) const int inum = neighbor->nbondlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/bond_fene_omp.cpp b/src/USER-OMP/bond_fene_omp.cpp index 3c653fedae..ebf5afdc57 100644 --- a/src/USER-OMP/bond_fene_omp.cpp +++ b/src/USER-OMP/bond_fene_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "bond_fene_omp.h" #include "atom.h" #include "comm.h" @@ -48,7 +49,7 @@ void BondFENEOMP::compute(int eflag, int vflag) const int inum = neighbor->nbondlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/USER-OMP/bond_gromos_omp.cpp index cedd5f96b7..e5eebfebfc 100644 --- a/src/USER-OMP/bond_gromos_omp.cpp +++ b/src/USER-OMP/bond_gromos_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "bond_gromos_omp.h" #include "atom.h" #include "comm.h" @@ -44,7 +45,7 @@ void BondGromosOMP::compute(int eflag, int vflag) const int inum = neighbor->nbondlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/bond_harmonic_omp.cpp b/src/USER-OMP/bond_harmonic_omp.cpp index 4144f02a39..9160ee7023 100644 --- a/src/USER-OMP/bond_harmonic_omp.cpp +++ b/src/USER-OMP/bond_harmonic_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "bond_harmonic_omp.h" #include "atom.h" #include "comm.h" @@ -46,7 +47,7 @@ void BondHarmonicOMP::compute(int eflag, int vflag) const int inum = neighbor->nbondlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp index 10e4cdcd1c..7a6c616e4a 100644 --- a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp +++ b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "bond_harmonic_shift_cut_omp.h" #include "atom.h" #include "comm.h" @@ -46,7 +47,7 @@ void BondHarmonicShiftCutOMP::compute(int eflag, int vflag) const int inum = neighbor->nbondlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/bond_harmonic_shift_omp.cpp b/src/USER-OMP/bond_harmonic_shift_omp.cpp index a0a7750890..19f0a08510 100644 --- a/src/USER-OMP/bond_harmonic_shift_omp.cpp +++ b/src/USER-OMP/bond_harmonic_shift_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "bond_harmonic_shift_omp.h" #include "atom.h" #include "comm.h" @@ -46,7 +47,7 @@ void BondHarmonicShiftOMP::compute(int eflag, int vflag) const int inum = neighbor->nbondlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/bond_morse_omp.cpp b/src/USER-OMP/bond_morse_omp.cpp index 32361cb5de..90318c8faf 100644 --- a/src/USER-OMP/bond_morse_omp.cpp +++ b/src/USER-OMP/bond_morse_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "bond_morse_omp.h" #include "atom.h" #include "comm.h" @@ -46,7 +47,7 @@ void BondMorseOMP::compute(int eflag, int vflag) const int inum = neighbor->nbondlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/bond_nonlinear_omp.cpp b/src/USER-OMP/bond_nonlinear_omp.cpp index f21772435f..809950f2b7 100644 --- a/src/USER-OMP/bond_nonlinear_omp.cpp +++ b/src/USER-OMP/bond_nonlinear_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "bond_nonlinear_omp.h" #include "atom.h" #include "comm.h" @@ -46,7 +47,7 @@ void BondNonlinearOMP::compute(int eflag, int vflag) const int inum = neighbor->nbondlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/bond_quartic_omp.cpp b/src/USER-OMP/bond_quartic_omp.cpp index 46ee4ab96b..0efaa10e37 100644 --- a/src/USER-OMP/bond_quartic_omp.cpp +++ b/src/USER-OMP/bond_quartic_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "bond_quartic_omp.h" #include "atom.h" #include "comm.h" @@ -52,7 +53,7 @@ void BondQuarticOMP::compute(int eflag, int vflag) const int inum = neighbor->nbondlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/bond_table_omp.cpp b/src/USER-OMP/bond_table_omp.cpp index db1599fbcc..f503bcab26 100644 --- a/src/USER-OMP/bond_table_omp.cpp +++ b/src/USER-OMP/bond_table_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "bond_table_omp.h" #include "atom.h" #include "comm.h" @@ -46,7 +47,7 @@ void BondTableOMP::compute(int eflag, int vflag) const int inum = neighbor->nbondlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/dihedral_charmm_omp.cpp b/src/USER-OMP/dihedral_charmm_omp.cpp index 242a0a1d86..afd3071434 100644 --- a/src/USER-OMP/dihedral_charmm_omp.cpp +++ b/src/USER-OMP/dihedral_charmm_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "dihedral_charmm_omp.h" #include #include "atom.h" @@ -56,7 +57,7 @@ void DihedralCharmmOMP::compute(int eflag, int vflag) const int inum = neighbor->ndihedrallist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/dihedral_class2_omp.cpp b/src/USER-OMP/dihedral_class2_omp.cpp index 215677612b..49b8659e2f 100644 --- a/src/USER-OMP/dihedral_class2_omp.cpp +++ b/src/USER-OMP/dihedral_class2_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "dihedral_class2_omp.h" #include "atom.h" @@ -50,7 +51,7 @@ void DihedralClass2OMP::compute(int eflag, int vflag) const int inum = neighbor->ndihedrallist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp index f42121f8a9..cea22adf1b 100644 --- a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp +++ b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "dihedral_cosine_shift_exp_omp.h" #include "atom.h" @@ -50,7 +51,7 @@ void DihedralCosineShiftExpOMP::compute(int eflag, int vflag) const int inum = neighbor->ndihedrallist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/dihedral_fourier_omp.cpp b/src/USER-OMP/dihedral_fourier_omp.cpp index cd12b3630e..756931774a 100644 --- a/src/USER-OMP/dihedral_fourier_omp.cpp +++ b/src/USER-OMP/dihedral_fourier_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "dihedral_fourier_omp.h" #include #include "atom.h" @@ -49,7 +50,7 @@ void DihedralFourierOMP::compute(int eflag, int vflag) const int inum = neighbor->ndihedrallist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/dihedral_harmonic_omp.cpp b/src/USER-OMP/dihedral_harmonic_omp.cpp index c3adb113e2..d1f511954e 100644 --- a/src/USER-OMP/dihedral_harmonic_omp.cpp +++ b/src/USER-OMP/dihedral_harmonic_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "dihedral_harmonic_omp.h" #include "atom.h" @@ -50,7 +51,7 @@ void DihedralHarmonicOMP::compute(int eflag, int vflag) const int inum = neighbor->ndihedrallist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/dihedral_helix_omp.cpp b/src/USER-OMP/dihedral_helix_omp.cpp index b38ff2739a..5289fc2c62 100644 --- a/src/USER-OMP/dihedral_helix_omp.cpp +++ b/src/USER-OMP/dihedral_helix_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "dihedral_helix_omp.h" #include "atom.h" @@ -53,7 +54,7 @@ void DihedralHelixOMP::compute(int eflag, int vflag) const int inum = neighbor->ndihedrallist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp index 7b79a63722..edf8a20899 100644 --- a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp +++ b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "dihedral_multi_harmonic_omp.h" #include "atom.h" @@ -50,7 +51,7 @@ void DihedralMultiHarmonicOMP::compute(int eflag, int vflag) const int inum = neighbor->ndihedrallist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/dihedral_nharmonic_omp.cpp b/src/USER-OMP/dihedral_nharmonic_omp.cpp index f3d8471c95..bf51a01713 100644 --- a/src/USER-OMP/dihedral_nharmonic_omp.cpp +++ b/src/USER-OMP/dihedral_nharmonic_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "dihedral_nharmonic_omp.h" #include "atom.h" @@ -50,7 +51,7 @@ void DihedralNHarmonicOMP::compute(int eflag, int vflag) const int inum = neighbor->ndihedrallist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/dihedral_opls_omp.cpp b/src/USER-OMP/dihedral_opls_omp.cpp index 24cc4cd064..8814d3f3f0 100644 --- a/src/USER-OMP/dihedral_opls_omp.cpp +++ b/src/USER-OMP/dihedral_opls_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "dihedral_opls_omp.h" #include "atom.h" @@ -51,7 +52,7 @@ void DihedralOPLSOMP::compute(int eflag, int vflag) const int inum = neighbor->ndihedrallist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/dihedral_quadratic_omp.cpp b/src/USER-OMP/dihedral_quadratic_omp.cpp index 6f82c1e6b0..e61c5f0d85 100644 --- a/src/USER-OMP/dihedral_quadratic_omp.cpp +++ b/src/USER-OMP/dihedral_quadratic_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "dihedral_quadratic_omp.h" #include "atom.h" @@ -51,7 +52,7 @@ void DihedralQuadraticOMP::compute(int eflag, int vflag) const int inum = neighbor->ndihedrallist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/dihedral_table_omp.cpp b/src/USER-OMP/dihedral_table_omp.cpp index a760fc6094..bf5332a1c1 100644 --- a/src/USER-OMP/dihedral_table_omp.cpp +++ b/src/USER-OMP/dihedral_table_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "dihedral_table_omp.h" #include #include "atom.h" @@ -113,7 +114,7 @@ void DihedralTableOMP::compute(int eflag, int vflag) const int inum = neighbor->ndihedrallist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/domain_omp.cpp b/src/USER-OMP/domain_omp.cpp index 18d2a587ca..dfd3d3590f 100644 --- a/src/USER-OMP/domain_omp.cpp +++ b/src/USER-OMP/domain_omp.cpp @@ -15,6 +15,7 @@ Contributing author : Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "accelerator_omp.h" #include "atom.h" @@ -45,7 +46,7 @@ void DomainOMP::pbc() const int nlocal = atom->nlocal; #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) { imageint idim,otherdims; @@ -143,7 +144,7 @@ void DomainOMP::lamda2x(int n) const int num = n; #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < num; i++) { x[i].x = h[0]*x[i].x + h[5]*x[i].y + h[4]*x[i].z + boxlo[0]; @@ -163,7 +164,7 @@ void DomainOMP::x2lamda(int n) const int num = n; #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < num; i++) { double delta0 = x[i].x - boxlo[0]; diff --git a/src/USER-OMP/ewald_omp.cpp b/src/USER-OMP/ewald_omp.cpp index a539394f69..fd776e46a6 100644 --- a/src/USER-OMP/ewald_omp.cpp +++ b/src/USER-OMP/ewald_omp.cpp @@ -15,6 +15,7 @@ Contributing authors: Roy Pollock (LLNL), Paul Crozier (SNL) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "ewald_omp.h" #include #include @@ -104,7 +105,7 @@ void EwaldOMP::compute(int eflag, int vflag) v0=v1=v2=v3=v4=v5=0.0; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) reduction(+:eng_tmp,v0,v1,v2,v3,v4,v5) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) reduction(+:eng_tmp,v0,v1,v2,v3,v4,v5) #endif { @@ -234,7 +235,7 @@ void EwaldOMP::eik_dot_r() const int nthreads = comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { int i,ifrom,ito,k,l,m,n,ic,tid; diff --git a/src/USER-OMP/fix_gravity_omp.cpp b/src/USER-OMP/fix_gravity_omp.cpp index 5bc1085f34..830fa0c4eb 100644 --- a/src/USER-OMP/fix_gravity_omp.cpp +++ b/src/USER-OMP/fix_gravity_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "fix_gravity_omp.h" #include "atom.h" #include "update.h" @@ -69,7 +70,7 @@ void FixGravityOMP::post_force(int /* vflag */) if (rmass) { #if defined(_OPENMP) -#pragma omp parallel for default(none) reduction(-:grav) +#pragma omp parallel for LMP_DEFAULT_NONE reduction(-:grav) #endif for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { @@ -81,7 +82,7 @@ void FixGravityOMP::post_force(int /* vflag */) } } else { #if defined(_OPENMP) -#pragma omp parallel for default(none) reduction(-:grav) +#pragma omp parallel for LMP_DEFAULT_NONE reduction(-:grav) #endif for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { diff --git a/src/USER-OMP/fix_neigh_history_omp.cpp b/src/USER-OMP/fix_neigh_history_omp.cpp index 22d3fa944c..7acded0ab2 100644 --- a/src/USER-OMP/fix_neigh_history_omp.cpp +++ b/src/USER-OMP/fix_neigh_history_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "fix_neigh_history_omp.h" #include #include "my_page.h" @@ -73,7 +74,7 @@ void FixNeighHistoryOMP::pre_exchange_onesided() maxpartner = 0; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { @@ -199,7 +200,7 @@ void FixNeighHistoryOMP::pre_exchange_newton() for (int i = 0; i < nall_neigh; i++) npartner[i] = 0; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { @@ -373,7 +374,7 @@ void FixNeighHistoryOMP::pre_exchange_no_newton() maxpartner = 0; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { @@ -525,7 +526,7 @@ void FixNeighHistoryOMP::post_neighbor() #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { diff --git a/src/USER-OMP/fix_nh_asphere_omp.cpp b/src/USER-OMP/fix_nh_asphere_omp.cpp index 185eab5f47..9c7317bebd 100644 --- a/src/USER-OMP/fix_nh_asphere_omp.cpp +++ b/src/USER-OMP/fix_nh_asphere_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include @@ -82,7 +83,7 @@ void FixNHAsphereOMP::nve_v() // merged with FixNHOMP instead of calling it for the COM update. #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -122,7 +123,7 @@ void FixNHAsphereOMP::nve_x() // principal moments of inertia #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { @@ -163,7 +164,7 @@ void FixNHAsphereOMP::nh_v_temp() if (which == NOBIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -177,7 +178,7 @@ void FixNHAsphereOMP::nh_v_temp() } } else if (which == BIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) { double buf[3]; diff --git a/src/USER-OMP/fix_nh_omp.cpp b/src/USER-OMP/fix_nh_omp.cpp index d584bcd11f..b30169b2dc 100644 --- a/src/USER-OMP/fix_nh_omp.cpp +++ b/src/USER-OMP/fix_nh_omp.cpp @@ -15,6 +15,7 @@ Contributing authors: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "fix_nh_omp.h" #include #include "atom.h" @@ -57,7 +58,7 @@ void FixNHOMP::remap() if (allremap) domain->x2lamda(nlocal); else { #if defined (_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) if (mask[i] & dilate_group_bit) @@ -207,7 +208,7 @@ void FixNHOMP::remap() if (allremap) domain->lamda2x(nlocal); else { #if defined (_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) if (mask[i] & dilate_group_bit) @@ -235,7 +236,7 @@ void FixNHOMP::nh_v_press() if (which == NOBIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -253,7 +254,7 @@ void FixNHOMP::nh_v_press() } } else if (which == BIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) { double buf[3]; @@ -289,7 +290,7 @@ void FixNHOMP::nve_v() if (atom->rmass) { const double * _noalias const rmass = atom->rmass; #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -303,7 +304,7 @@ void FixNHOMP::nve_v() const double *_noalias const mass = atom->mass; const int * _noalias const type = atom->type; #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -330,7 +331,7 @@ void FixNHOMP::nve_x() // x update by full step only for atoms in group #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -352,7 +353,7 @@ void FixNHOMP::nh_v_temp() if (which == NOBIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -363,7 +364,7 @@ void FixNHOMP::nh_v_temp() } } else if (which == BIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) { double buf[3]; diff --git a/src/USER-OMP/fix_nh_sphere_omp.cpp b/src/USER-OMP/fix_nh_sphere_omp.cpp index 0048ae7ff7..dd9a8addf4 100644 --- a/src/USER-OMP/fix_nh_sphere_omp.cpp +++ b/src/USER-OMP/fix_nh_sphere_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "fix_nh_sphere_omp.h" #include "atom.h" #include "compute.h" @@ -85,7 +86,7 @@ void FixNHSphereOMP::nve_v() // 4 cases depending on radius vs shape and rmass vs mass #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -115,7 +116,7 @@ void FixNHSphereOMP::nh_v_temp() if (which == NOBIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -129,7 +130,7 @@ void FixNHSphereOMP::nh_v_temp() } } else if (which == BIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) { double buf[3]; diff --git a/src/USER-OMP/fix_nve_omp.cpp b/src/USER-OMP/fix_nve_omp.cpp index f693c2fa20..13c1dfb642 100644 --- a/src/USER-OMP/fix_nve_omp.cpp +++ b/src/USER-OMP/fix_nve_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "fix_nve_omp.h" #include "atom.h" @@ -41,7 +42,7 @@ void FixNVEOMP::initial_integrate(int /* vflag */) if (atom->rmass) { const double * const rmass = atom->rmass; #if defined (_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { @@ -58,7 +59,7 @@ void FixNVEOMP::initial_integrate(int /* vflag */) const double * const mass = atom->mass; const int * const type = atom->type; #if defined (_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { @@ -87,7 +88,7 @@ void FixNVEOMP::final_integrate() if (atom->rmass) { const double * const rmass = atom->rmass; #if defined (_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { @@ -101,7 +102,7 @@ void FixNVEOMP::final_integrate() const double * const mass = atom->mass; const int * const type = atom->type; #if defined (_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { diff --git a/src/USER-OMP/fix_nve_sphere_omp.cpp b/src/USER-OMP/fix_nve_sphere_omp.cpp index bc7be4019c..4a1bd4dfda 100644 --- a/src/USER-OMP/fix_nve_sphere_omp.cpp +++ b/src/USER-OMP/fix_nve_sphere_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "fix_nve_sphere_omp.h" #include #include "atom.h" @@ -49,7 +50,7 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */) // update v,x,omega for all particles // d_omega/dt = torque / inertia #if defined(_OPENMP) -#pragma omp parallel for default(none) +#pragma omp parallel for LMP_DEFAULT_NONE #endif for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -76,7 +77,7 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */) double * const * const mu = atom->mu; if (dlm == NODLM) { #if defined(_OPENMP) -#pragma omp parallel for default(none) +#pragma omp parallel for LMP_DEFAULT_NONE #endif for (int i = 0; i < nlocal; i++) { double g0,g1,g2,msq,scale; @@ -95,7 +96,7 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */) } } else { #if defined(_OPENMP) -#pragma omp parallel for default(none) +#pragma omp parallel for LMP_DEFAULT_NONE #endif // Integrate orientation following Dullweber-Leimkuhler-Maclachlan scheme for (int i = 0; i < nlocal; i++) { @@ -223,7 +224,7 @@ void FixNVESphereOMP::final_integrate() // d_omega/dt = torque / inertia #if defined(_OPENMP) -#pragma omp parallel for default(none) +#pragma omp parallel for LMP_DEFAULT_NONE #endif for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { diff --git a/src/USER-OMP/fix_nvt_sllod_omp.cpp b/src/USER-OMP/fix_nvt_sllod_omp.cpp index 9b3b515415..0d23d6c03f 100644 --- a/src/USER-OMP/fix_nvt_sllod_omp.cpp +++ b/src/USER-OMP/fix_nvt_sllod_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "fix_nvt_sllod_omp.h" #include #include "math_extra.h" @@ -114,7 +115,7 @@ void FixNVTSllodOMP::nh_v_temp() MathExtra::multiply_shape_shape(domain->h_rate,domain->h_inv,h_two); #if defined(_OPENMP) -#pragma omp parallel for default(none) shared(h_two) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE LMP_SHARED(h_two) schedule(static) #endif for (int i = 0; i < nlocal; i++) { double vdelu0,vdelu1,vdelu2,buf[3]; diff --git a/src/USER-OMP/fix_omp.cpp b/src/USER-OMP/fix_omp.cpp index 1fca1e739b..25a3a09816 100644 --- a/src/USER-OMP/fix_omp.cpp +++ b/src/USER-OMP/fix_omp.cpp @@ -16,6 +16,7 @@ OpenMP based threading support for LAMMPS ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "atom.h" #include "comm.h" #include "error.h" @@ -70,7 +71,7 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg) if (narg > 3) { #if defined(_OPENMP) if (strcmp(arg[3],"0") == 0) -#pragma omp parallel default(none) shared(nthreads) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthreads) nthreads = omp_get_num_threads(); else nthreads = force->inumeric(FLERR,arg[3]); @@ -134,7 +135,7 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg) thr = new ThrData *[nthreads]; _nthr = nthreads; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(lmp) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(lmp) #endif { const int tid = get_tid(); @@ -186,7 +187,7 @@ void FixOMP::init() thr = new ThrData *[nthreads]; _nthr = nthreads; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { const int tid = get_tid(); @@ -350,7 +351,7 @@ void FixOMP::pre_force(int) double *drho = atom->drho; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(f,torque,erforce,de,drho) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(f,torque,erforce,de,drho) #endif { const int tid = get_tid(); diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp index da512cb428..63084fcc9e 100644 --- a/src/USER-OMP/fix_rigid_nh_omp.cpp +++ b/src/USER-OMP/fix_rigid_nh_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "fix_rigid_nh_omp.h" #include #include @@ -89,7 +90,7 @@ void FixRigidNHOMP::initial_integrate(int vflag) double akt=0.0, akr=0.0; #if defined(_OPENMP) -#pragma omp parallel for default(none) shared(scale_r,scale_t,scale_v) schedule(static) reduction(+:akt,akr) +#pragma omp parallel for LMP_DEFAULT_NONE LMP_SHARED(scale_r,scale_t,scale_v) schedule(static) reduction(+:akt,akr) #endif for (int ibody = 0; ibody < nbody; ibody++) { double mbody[3],tbody[3],fquat[4]; @@ -250,7 +251,7 @@ void FixRigidNHOMP::compute_forces_and_torques() int i; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) reduction(+:s0,s1,s2,s3,s4,s5) +#pragma omp parallel for LMP_DEFAULT_NONE private(i) reduction(+:s0,s1,s2,s3,s4,s5) #endif for (i = 0; i < nlocal; i++) { const int ibody = body[i]; @@ -289,7 +290,7 @@ void FixRigidNHOMP::compute_forces_and_torques() int i; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) shared(ib) reduction(+:s0,s1,s2,s3,s4,s5) +#pragma omp parallel for LMP_DEFAULT_NONE private(i) LMP_SHARED(ib) reduction(+:s0,s1,s2,s3,s4,s5) #endif for (i = 0; i < nlocal; i++) { const int ibody = body[i]; @@ -330,7 +331,7 @@ void FixRigidNHOMP::compute_forces_and_torques() memset(&sum[0][0],0,6*nbody*sizeof(double)); #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -373,7 +374,7 @@ void FixRigidNHOMP::compute_forces_and_torques() MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world); #if defined(_OPENMP) -#pragma omp parallel for default(none) private(ibody) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE private(ibody) schedule(static) #endif for (ibody = 0; ibody < nbody; ibody++) { fcm[ibody][0] = all[ibody][0] + langextra[ibody][0]; @@ -388,7 +389,7 @@ void FixRigidNHOMP::compute_forces_and_torques() if (id_gravity) { #if defined(_OPENMP) -#pragma omp parallel for default(none) private(ibody) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE private(ibody) schedule(static) #endif for (ibody = 0; ibody < nbody; ibody++) { fcm[ibody][0] += gvec[0]*masstotal[ibody]; @@ -433,7 +434,7 @@ void FixRigidNHOMP::final_integrate() const double dtf2 = dtf * 2.0; #if defined(_OPENMP) -#pragma omp parallel for default(none) shared(scale_t,scale_r) schedule(static) reduction(+:akt,akr) +#pragma omp parallel for LMP_DEFAULT_NONE LMP_SHARED(scale_t,scale_r) schedule(static) reduction(+:akt,akr) #endif for (int ibody = 0; ibody < nbody; ibody++) { double mbody[3],tbody[3],fquat[4]; @@ -554,7 +555,7 @@ void FixRigidNHOMP::remap() if (allremap) domain->x2lamda(nlocal); else { #if defined (_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) if (mask[i] & dilate_group_bit) @@ -586,7 +587,7 @@ void FixRigidNHOMP::remap() if (allremap) domain->lamda2x(nlocal); else { #if defined (_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int i = 0; i < nlocal; i++) if (mask[i] & dilate_group_bit) @@ -631,7 +632,7 @@ void FixRigidNHOMP::set_xv_thr() int i; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) reduction(+:v0,v1,v2,v3,v4,v5) +#pragma omp parallel for LMP_DEFAULT_NONE private(i) reduction(+:v0,v1,v2,v3,v4,v5) #endif for (i = 0; i < nlocal; i++) { const int ibody = body[i]; @@ -832,7 +833,7 @@ void FixRigidNHOMP::set_v_thr() int i; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) reduction(+:v0,v1,v2,v3,v4,v5) +#pragma omp parallel for LMP_DEFAULT_NONE private(i) reduction(+:v0,v1,v2,v3,v4,v5) #endif for (i = 0; i < nlocal; i++) { const int ibody = body[i]; diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp index 770361d557..9f78f6dc26 100644 --- a/src/USER-OMP/fix_rigid_omp.cpp +++ b/src/USER-OMP/fix_rigid_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "fix_rigid_omp.h" #include #include @@ -47,7 +48,7 @@ typedef struct { double x,y,z; } dbl3_t; void FixRigidOMP::initial_integrate(int vflag) { #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int ibody = 0; ibody < nbody; ibody++) { @@ -120,7 +121,7 @@ void FixRigidOMP::compute_forces_and_torques() double s0=0.0,s1=0.0,s2=0.0,s3=0.0,s4=0.0,s5=0.0; #if defined(_OPENMP) -#pragma omp parallel for default(none) reduction(+:s0,s1,s2,s3,s4,s5) +#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:s0,s1,s2,s3,s4,s5) #endif for (int i = 0; i < nlocal; i++) { const int ibody = body[i]; @@ -158,7 +159,7 @@ void FixRigidOMP::compute_forces_and_torques() double s0=0.0,s1=0.0,s2=0.0,s3=0.0,s4=0.0,s5=0.0; #if defined(_OPENMP) -#pragma omp parallel for default(none) shared(ib) reduction(+:s0,s1,s2,s3,s4,s5) +#pragma omp parallel for LMP_DEFAULT_NONE LMP_SHARED(ib) reduction(+:s0,s1,s2,s3,s4,s5) #endif for (int i = 0; i < nlocal; i++) { const int ibody = body[i]; @@ -199,7 +200,7 @@ void FixRigidOMP::compute_forces_and_torques() memset(&sum[0][0],0,6*nbody*sizeof(double)); #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -246,7 +247,7 @@ void FixRigidOMP::compute_forces_and_torques() // fflag,tflag = 0 for some dimensions in 2d #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int ibody = 0; ibody < nbody; ibody++) { fcm[ibody][0] = all[ibody][0] + langextra[ibody][0]; @@ -261,7 +262,7 @@ void FixRigidOMP::compute_forces_and_torques() if (id_gravity) { #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int ibody = 0; ibody < nbody; ibody++) { fcm[ibody][0] += gvec[0]*masstotal[ibody]; @@ -280,7 +281,7 @@ void FixRigidOMP::final_integrate() // update vcm and angmom #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int ibody = 0; ibody < nbody; ibody++) { @@ -346,7 +347,7 @@ void FixRigidOMP::set_xv_thr() const int nlocal = atom->nlocal; #if defined(_OPENMP) -#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5) +#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5) #endif for (int i = 0; i < nlocal; i++) { const int ibody = body[i]; @@ -546,7 +547,7 @@ void FixRigidOMP::set_v_thr() const int nlocal = atom->nlocal; #if defined(_OPENMP) -#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5) +#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5) #endif for (int i = 0; i < nlocal; i++) { const int ibody = body[i]; diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp index fc6b6fa57a..227b0e1f8a 100644 --- a/src/USER-OMP/fix_rigid_small_omp.cpp +++ b/src/USER-OMP/fix_rigid_small_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "fix_rigid_small_omp.h" #include #include "atom.h" @@ -46,7 +47,7 @@ void FixRigidSmallOMP::initial_integrate(int vflag) { #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int ibody = 0; ibody < nlocal_body; ibody++) { @@ -117,7 +118,7 @@ void FixRigidSmallOMP::compute_forces_and_torques() const int nthreads=comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int ibody = 0; ibody < nlocal_body+nghost_body; ibody++) { double * _noalias const fcm = body[ibody].fcm; @@ -132,7 +133,7 @@ void FixRigidSmallOMP::compute_forces_and_torques() // and then each thread only processes some bodies. #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -183,7 +184,7 @@ void FixRigidSmallOMP::compute_forces_and_torques() if (langflag) { #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int ibody = 0; ibody < nlocal_body; ibody++) { double * _noalias const fcm = body[ibody].fcm; @@ -201,7 +202,7 @@ void FixRigidSmallOMP::compute_forces_and_torques() if (id_gravity) { #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int ibody = 0; ibody < nbody; ibody++) { double * _noalias const fcm = body[ibody].fcm; @@ -222,7 +223,7 @@ void FixRigidSmallOMP::final_integrate() // update vcm and angmom, recompute omega #if defined(_OPENMP) -#pragma omp parallel for default(none) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE schedule(static) #endif for (int ibody = 0; ibody < nlocal_body; ibody++) { Body &b = body[ibody]; @@ -294,7 +295,7 @@ void FixRigidSmallOMP::set_xv_thr() const int nlocal = atom->nlocal; #if defined(_OPENMP) -#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5) +#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5) #endif for (int i = 0; i < nlocal; i++) { const int ibody = atom2body[i]; @@ -489,7 +490,7 @@ void FixRigidSmallOMP::set_v_thr() const int nlocal = atom->nlocal; #if defined(_OPENMP) -#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5) +#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5) #endif for (int i = 0; i < nlocal; i++) { const int ibody = atom2body[i]; diff --git a/src/USER-OMP/improper_class2_omp.cpp b/src/USER-OMP/improper_class2_omp.cpp index 32c7406ada..8927980951 100644 --- a/src/USER-OMP/improper_class2_omp.cpp +++ b/src/USER-OMP/improper_class2_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "improper_class2_omp.h" #include "atom.h" @@ -50,7 +51,7 @@ void ImproperClass2OMP::compute(int eflag, int vflag) const int inum = neighbor->nimproperlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/improper_cossq_omp.cpp b/src/USER-OMP/improper_cossq_omp.cpp index 230f13eac7..72d76e8c42 100644 --- a/src/USER-OMP/improper_cossq_omp.cpp +++ b/src/USER-OMP/improper_cossq_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "improper_cossq_omp.h" #include "atom.h" @@ -50,7 +51,7 @@ void ImproperCossqOMP::compute(int eflag, int vflag) const int inum = neighbor->nimproperlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/improper_cvff_omp.cpp b/src/USER-OMP/improper_cvff_omp.cpp index f5ff590775..e9ff4bfc73 100644 --- a/src/USER-OMP/improper_cvff_omp.cpp +++ b/src/USER-OMP/improper_cvff_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "improper_cvff_omp.h" #include "atom.h" @@ -50,7 +51,7 @@ void ImproperCvffOMP::compute(int eflag, int vflag) const int inum = neighbor->nimproperlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/improper_fourier_omp.cpp b/src/USER-OMP/improper_fourier_omp.cpp index 4e83c025d0..0671bdc375 100644 --- a/src/USER-OMP/improper_fourier_omp.cpp +++ b/src/USER-OMP/improper_fourier_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "improper_fourier_omp.h" #include "atom.h" @@ -50,7 +51,7 @@ void ImproperFourierOMP::compute(int eflag, int vflag) const int inum = neighbor->nimproperlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/improper_harmonic_omp.cpp b/src/USER-OMP/improper_harmonic_omp.cpp index f2f19557d9..8bef42bf23 100644 --- a/src/USER-OMP/improper_harmonic_omp.cpp +++ b/src/USER-OMP/improper_harmonic_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "improper_harmonic_omp.h" #include "atom.h" @@ -50,7 +51,7 @@ void ImproperHarmonicOMP::compute(int eflag, int vflag) const int inum = neighbor->nimproperlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/improper_ring_omp.cpp b/src/USER-OMP/improper_ring_omp.cpp index 1d0cc6cc46..4ba67aab70 100644 --- a/src/USER-OMP/improper_ring_omp.cpp +++ b/src/USER-OMP/improper_ring_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "improper_ring_omp.h" #include #include "atom.h" @@ -50,7 +51,7 @@ void ImproperRingOMP::compute(int eflag, int vflag) const int inum = neighbor->nimproperlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/improper_umbrella_omp.cpp b/src/USER-OMP/improper_umbrella_omp.cpp index 4cea8a4b63..bf466afb19 100644 --- a/src/USER-OMP/improper_umbrella_omp.cpp +++ b/src/USER-OMP/improper_umbrella_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "improper_umbrella_omp.h" #include "atom.h" @@ -50,7 +51,7 @@ void ImproperUmbrellaOMP::compute(int eflag, int vflag) const int inum = neighbor->nimproperlist; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp index 7ca01dbd6a..16db4857d6 100644 --- a/src/USER-OMP/msm_cg_omp.cpp +++ b/src/USER-OMP/msm_cg_omp.cpp @@ -16,6 +16,7 @@ Original MSM class by: Paul Crozier, Stan Moore, Stephen Bond, (all SNL) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "msm_cg_omp.h" #include #include @@ -310,7 +311,7 @@ void MSMCGOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { #if defined(_OPENMP) diff --git a/src/USER-OMP/msm_omp.cpp b/src/USER-OMP/msm_omp.cpp index 81f84e8f6f..2689226725 100644 --- a/src/USER-OMP/msm_omp.cpp +++ b/src/USER-OMP/msm_omp.cpp @@ -15,6 +15,7 @@ Contributing authors: Axel Kohlmeyer (Temple U), Stan Moore (SNL) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "msm_omp.h" #include #include "comm.h" @@ -52,7 +53,7 @@ void MSMOMP::compute(int eflag, int vflag) MSM::compute(eflag,vflag); #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { #if defined(_OPENMP) @@ -158,7 +159,7 @@ void MSMOMP::direct_eval(const int nn) const int n=nn; #if defined(_OPENMP) -#pragma omp parallel default(none) reduction(+:v0,v1,v2,v3,v4,v5,emsm) +#pragma omp parallel LMP_DEFAULT_NONE reduction(+:v0,v1,v2,v3,v4,v5,emsm) #endif { double esum,v0sum,v1sum,v2sum,v3sum,v4sum,v5sum; diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp index 3bda2e4c5a..226b2dcf6d 100644 --- a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp +++ b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_full_bin_atomonly_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -36,7 +37,7 @@ void NPairFullBinAtomonlyOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_full_bin_ghost_omp.cpp b/src/USER-OMP/npair_full_bin_ghost_omp.cpp index b0b0070df5..e9297538d9 100644 --- a/src/USER-OMP/npair_full_bin_ghost_omp.cpp +++ b/src/USER-OMP/npair_full_bin_ghost_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_full_bin_ghost_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -42,7 +43,7 @@ void NPairFullBinGhostOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nall); diff --git a/src/USER-OMP/npair_full_bin_omp.cpp b/src/USER-OMP/npair_full_bin_omp.cpp index d3e30b4932..35835cae1d 100644 --- a/src/USER-OMP/npair_full_bin_omp.cpp +++ b/src/USER-OMP/npair_full_bin_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_full_bin_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -40,7 +41,7 @@ void NPairFullBinOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_full_multi_omp.cpp b/src/USER-OMP/npair_full_multi_omp.cpp index 707db2edcf..b4b0ea3033 100644 --- a/src/USER-OMP/npair_full_multi_omp.cpp +++ b/src/USER-OMP/npair_full_multi_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_full_multi_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -41,7 +42,7 @@ void NPairFullMultiOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp b/src/USER-OMP/npair_full_nsq_ghost_omp.cpp index 527df58fd6..8b940f3724 100644 --- a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp +++ b/src/USER-OMP/npair_full_nsq_ghost_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_full_nsq_ghost_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -42,7 +43,7 @@ void NPairFullNsqGhostOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nall); diff --git a/src/USER-OMP/npair_full_nsq_omp.cpp b/src/USER-OMP/npair_full_nsq_omp.cpp index 2719f5dc2c..95c5caa148 100644 --- a/src/USER-OMP/npair_full_nsq_omp.cpp +++ b/src/USER-OMP/npair_full_nsq_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_full_nsq_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -42,7 +43,7 @@ void NPairFullNsqOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp index a69779d96d..230d10a267 100644 --- a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp +++ b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_bin_atomonly_newton_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -37,7 +38,7 @@ void NPairHalfBinAtomonlyNewtonOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp index 5f8ffdab29..33fa4ed685 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_bin_newtoff_ghost_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -46,7 +47,7 @@ void NPairHalfBinNewtoffGhostOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nall); diff --git a/src/USER-OMP/npair_half_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_bin_newtoff_omp.cpp index 35807645cf..8e756d5072 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newtoff_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_bin_newtoff_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -42,7 +43,7 @@ void NPairHalfBinNewtoffOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_bin_newton_omp.cpp b/src/USER-OMP/npair_half_bin_newton_omp.cpp index 2700d6863b..e27a58de46 100644 --- a/src/USER-OMP/npair_half_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newton_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_bin_newton_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -41,7 +42,7 @@ void NPairHalfBinNewtonOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp index d94845898c..f88df4aed4 100644 --- a/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_bin_newton_tri_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -41,7 +42,7 @@ void NPairHalfBinNewtonTriOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp b/src/USER-OMP/npair_half_multi_newtoff_omp.cpp index c06737dc1c..586809c174 100644 --- a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newtoff_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_multi_newtoff_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -43,7 +44,7 @@ void NPairHalfMultiNewtoffOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_multi_newton_omp.cpp b/src/USER-OMP/npair_half_multi_newton_omp.cpp index 50df756be4..9b8fc78f09 100644 --- a/src/USER-OMP/npair_half_multi_newton_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newton_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_multi_newton_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -42,7 +43,7 @@ void NPairHalfMultiNewtonOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp b/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp index 8b78b311dd..fec687d075 100644 --- a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_multi_newton_tri_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -43,7 +44,7 @@ void NPairHalfMultiNewtonTriOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp index f0eb211425..316c63d541 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp +++ b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_nsq_newtoff_ghost_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -47,7 +48,7 @@ void NPairHalfNsqNewtoffGhostOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nall); diff --git a/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp index 55b9f9e512..c937b5bc68 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_nsq_newtoff_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -44,7 +45,7 @@ void NPairHalfNsqNewtoffOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_nsq_newton_omp.cpp index 223da622e8..6baab97aa0 100644 --- a/src/USER-OMP/npair_half_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_nsq_newton_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_nsq_newton_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -43,7 +44,7 @@ void NPairHalfNsqNewtonOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp index 9bb4d277fe..c8dc37f978 100644 --- a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_respa_bin_newtoff_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -47,7 +48,7 @@ void NPairHalfRespaBinNewtoffOmp::build(NeighList *list) const int respamiddle = list->respamiddle; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp index 9ed0ae482d..98732a62ea 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_respa_bin_newton_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -46,7 +47,7 @@ void NPairHalfRespaBinNewtonOmp::build(NeighList *list) const int respamiddle = list->respamiddle; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp index cd03684940..65315a2905 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_respa_bin_newton_tri_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -46,7 +47,7 @@ void NPairHalfRespaBinNewtonTriOmp::build(NeighList *list) const int respamiddle = list->respamiddle; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp index b1e7467ec7..45d81069fc 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_respa_nsq_newtoff_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -48,7 +49,7 @@ void NPairHalfRespaNsqNewtoffOmp::build(NeighList *list) const int respamiddle = list->respamiddle; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp index c22965895d..1237ce7858 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_respa_nsq_newton_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -49,7 +50,7 @@ void NPairHalfRespaNsqNewtonOmp::build(NeighList *list) const int respamiddle = list->respamiddle; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp index 1b437482c4..c979c1384d 100644 --- a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_size_bin_newtoff_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -43,7 +44,7 @@ void NPairHalfSizeBinNewtoffOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp index 8e0581d4ce..c83cf77e50 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_size_bin_newton_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -42,7 +43,7 @@ void NPairHalfSizeBinNewtonOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp index 38a2c0d61f..a615b11d93 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_size_bin_newton_tri_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -41,7 +42,7 @@ void NPairHalfSizeBinNewtonTriOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp index d1505e1b2e..f42cc3e9bf 100644 --- a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_size_nsq_newtoff_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -45,7 +46,7 @@ void NPairHalfSizeNsqNewtoffOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp index 9027b0728d..10d7d26b3d 100644 --- a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_half_size_nsq_newton_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -46,7 +47,7 @@ void NPairHalfSizeNsqNewtonOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(nlocal); diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.cpp b/src/USER-OMP/npair_halffull_newtoff_omp.cpp index 7d2fe4f109..7ad0157076 100644 --- a/src/USER-OMP/npair_halffull_newtoff_omp.cpp +++ b/src/USER-OMP/npair_halffull_newtoff_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_halffull_newtoff_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -38,7 +39,7 @@ void NPairHalffullNewtoffOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(inum_full); diff --git a/src/USER-OMP/npair_halffull_newton_omp.cpp b/src/USER-OMP/npair_halffull_newton_omp.cpp index 3fcc8c2e98..9e248ee609 100644 --- a/src/USER-OMP/npair_halffull_newton_omp.cpp +++ b/src/USER-OMP/npair_halffull_newton_omp.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "npair_halffull_newton_omp.h" #include "npair_omp.h" #include "neigh_list.h" @@ -38,7 +39,7 @@ void NPairHalffullNewtonOmp::build(NeighList *list) NPAIR_OMP_INIT; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(list) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list) #endif NPAIR_OMP_SETUP(inum_full); diff --git a/src/USER-OMP/pair_adp_omp.cpp b/src/USER-OMP/pair_adp_omp.cpp index 0a48de453e..63a539c93c 100644 --- a/src/USER-OMP/pair_adp_omp.cpp +++ b/src/USER-OMP/pair_adp_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include @@ -62,7 +63,7 @@ void PairADPOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_agni_omp.cpp b/src/USER-OMP/pair_agni_omp.cpp index 1580256e35..b61bf52e4e 100644 --- a/src/USER-OMP/pair_agni_omp.cpp +++ b/src/USER-OMP/pair_agni_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include // requires C++-11 @@ -49,7 +50,7 @@ void PairAGNIOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_airebo_omp.cpp b/src/USER-OMP/pair_airebo_omp.cpp index aedf5056a6..25d6c35174 100644 --- a/src/USER-OMP/pair_airebo_omp.cpp +++ b/src/USER-OMP/pair_airebo_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_airebo_omp.h" #include "atom.h" @@ -58,7 +59,7 @@ void PairAIREBOOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) reduction(+:pv0,pv1,pv2) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) reduction(+:pv0,pv1,pv2) #endif { int ifrom, ito, tid; @@ -104,7 +105,7 @@ void PairAIREBOOMP::REBO_neigh_thr() } #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { int i,j,ii,jj,n,jnum,itype,jtype; diff --git a/src/USER-OMP/pair_beck_omp.cpp b/src/USER-OMP/pair_beck_omp.cpp index 72e41f074c..48e6f9b0fe 100644 --- a/src/USER-OMP/pair_beck_omp.cpp +++ b/src/USER-OMP/pair_beck_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pair_beck_omp.h" #include #include "atom.h" @@ -45,7 +46,7 @@ void PairBeckOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_born_coul_long_omp.cpp b/src/USER-OMP/pair_born_coul_long_omp.cpp index f7e3fced46..7f92ab6734 100644 --- a/src/USER-OMP/pair_born_coul_long_omp.cpp +++ b/src/USER-OMP/pair_born_coul_long_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_born_coul_long_omp.h" #include "atom.h" @@ -51,7 +52,7 @@ void PairBornCoulLongOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_born_coul_msm_omp.cpp b/src/USER-OMP/pair_born_coul_msm_omp.cpp index b057cbc706..eec1765859 100644 --- a/src/USER-OMP/pair_born_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_born_coul_msm_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_born_coul_msm_omp.h" #include "atom.h" @@ -48,7 +49,7 @@ void PairBornCoulMSMOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.cpp b/src/USER-OMP/pair_born_coul_wolf_omp.cpp index bac38ae43a..ffa069ec4e 100644 --- a/src/USER-OMP/pair_born_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_born_coul_wolf_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pair_born_coul_wolf_omp.h" #include #include "atom.h" @@ -45,7 +46,7 @@ void PairBornCoulWolfOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_born_omp.cpp b/src/USER-OMP/pair_born_omp.cpp index 6cacd5625b..aaac28d07c 100644 --- a/src/USER-OMP/pair_born_omp.cpp +++ b/src/USER-OMP/pair_born_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pair_born_omp.h" #include #include "atom.h" @@ -43,7 +44,7 @@ void PairBornOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_brownian_omp.cpp b/src/USER-OMP/pair_brownian_omp.cpp index 907a447332..ca28fa14bb 100644 --- a/src/USER-OMP/pair_brownian_omp.cpp +++ b/src/USER-OMP/pair_brownian_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pair_brownian_omp.h" #include #include "atom.h" @@ -135,7 +136,7 @@ void PairBrownianOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_brownian_poly_omp.cpp b/src/USER-OMP/pair_brownian_poly_omp.cpp index f6f5f269a5..939bc223eb 100644 --- a/src/USER-OMP/pair_brownian_poly_omp.cpp +++ b/src/USER-OMP/pair_brownian_poly_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pair_brownian_poly_omp.h" #include #include "atom.h" @@ -135,7 +136,7 @@ void PairBrownianPolyOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_buck_coul_cut_omp.cpp b/src/USER-OMP/pair_buck_coul_cut_omp.cpp index c9ccb12447..2cff0d749d 100644 --- a/src/USER-OMP/pair_buck_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_cut_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_buck_coul_cut_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairBuckCoulCutOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_buck_coul_long_omp.cpp b/src/USER-OMP/pair_buck_coul_long_omp.cpp index 0929157895..759a8b2118 100644 --- a/src/USER-OMP/pair_buck_coul_long_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_long_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_buck_coul_long_omp.h" #include "atom.h" @@ -51,7 +52,7 @@ void PairBuckCoulLongOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_buck_coul_msm_omp.cpp b/src/USER-OMP/pair_buck_coul_msm_omp.cpp index a4d322890a..b26243b19a 100644 --- a/src/USER-OMP/pair_buck_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_msm_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_buck_coul_msm_omp.h" #include "atom.h" @@ -48,7 +49,7 @@ void PairBuckCoulMSMOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp index d30e8949b3..a2e34b9a1b 100644 --- a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp +++ b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp @@ -12,6 +12,7 @@ ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "math_vector.h" #include "pair_buck_long_coul_long_omp.h" @@ -56,7 +57,7 @@ void PairBuckLongCoulLongOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; @@ -320,7 +321,7 @@ void PairBuckLongCoulLongOMP::compute_inner() const int nthreads = comm->nthreads; const int inum = list->inum_inner; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { int ifrom, ito, tid; @@ -345,7 +346,7 @@ void PairBuckLongCoulLongOMP::compute_middle() const int inum = list->inum_middle; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { int ifrom, ito, tid; @@ -375,7 +376,7 @@ void PairBuckLongCoulLongOMP::compute_outer(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_buck_omp.cpp b/src/USER-OMP/pair_buck_omp.cpp index 563133e1cd..fc85d79c81 100644 --- a/src/USER-OMP/pair_buck_omp.cpp +++ b/src/USER-OMP/pair_buck_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pair_buck_omp.h" #include #include "atom.h" @@ -43,7 +44,7 @@ void PairBuckOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_colloid_omp.cpp b/src/USER-OMP/pair_colloid_omp.cpp index 0fc4b1bdf2..cce588f516 100644 --- a/src/USER-OMP/pair_colloid_omp.cpp +++ b/src/USER-OMP/pair_colloid_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_colloid_omp.h" #include "atom.h" @@ -46,7 +47,7 @@ void PairColloidOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_comb_omp.cpp b/src/USER-OMP/pair_comb_omp.cpp index 4b5f0ea6c7..8912cbc243 100644 --- a/src/USER-OMP/pair_comb_omp.cpp +++ b/src/USER-OMP/pair_comb_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_comb_omp.h" #include "atom.h" @@ -52,7 +53,7 @@ void PairCombOMP::compute(int eflag, int vflag) Short_neigh_thr(); #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; @@ -411,7 +412,7 @@ double PairCombOMP::yasu_char(double *qf_fix, int &igroup) // loop over full neighbor list of my atoms #if defined(_OPENMP) -#pragma omp parallel for private(ii) default(none) shared(potal,fac11e) +#pragma omp parallel for private(ii) LMP_DEFAULT_NONE LMP_SHARED(potal,fac11e) #endif for (ii = 0; ii < inum; ii ++) { double fqi,fqj,fqij,fqji,fqjj,delr1[3]; @@ -564,7 +565,7 @@ void PairCombOMP::Short_neigh_thr() const int nthreads = comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { int nj,*neighptrj; diff --git a/src/USER-OMP/pair_coul_cut_omp.cpp b/src/USER-OMP/pair_coul_cut_omp.cpp index ce858666cb..69eb9ac0f3 100644 --- a/src/USER-OMP/pair_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_coul_cut_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pair_coul_cut_omp.h" #include #include "atom.h" @@ -43,7 +44,7 @@ void PairCoulCutOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_coul_cut_soft_omp.cpp b/src/USER-OMP/pair_coul_cut_soft_omp.cpp index 7b6ed22f0c..89222903ec 100644 --- a/src/USER-OMP/pair_coul_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_coul_cut_soft_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_coul_cut_soft_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairCoulCutSoftOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_coul_debye_omp.cpp b/src/USER-OMP/pair_coul_debye_omp.cpp index 270770ee5d..c22f7340c4 100644 --- a/src/USER-OMP/pair_coul_debye_omp.cpp +++ b/src/USER-OMP/pair_coul_debye_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pair_coul_debye_omp.h" #include #include "atom.h" @@ -43,7 +44,7 @@ void PairCoulDebyeOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_coul_diel_omp.cpp b/src/USER-OMP/pair_coul_diel_omp.cpp index 67e09690de..656cdc9421 100644 --- a/src/USER-OMP/pair_coul_diel_omp.cpp +++ b/src/USER-OMP/pair_coul_diel_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_coul_diel_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairCoulDielOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_coul_dsf_omp.cpp b/src/USER-OMP/pair_coul_dsf_omp.cpp index 40e285e7c8..ddcc8dbeb0 100644 --- a/src/USER-OMP/pair_coul_dsf_omp.cpp +++ b/src/USER-OMP/pair_coul_dsf_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pair_coul_dsf_omp.h" #include #include "atom.h" @@ -52,7 +53,7 @@ void PairCoulDSFOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_coul_long_omp.cpp b/src/USER-OMP/pair_coul_long_omp.cpp index b135ffa7e6..6c9b9d034d 100644 --- a/src/USER-OMP/pair_coul_long_omp.cpp +++ b/src/USER-OMP/pair_coul_long_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_coul_long_omp.h" #include "atom.h" @@ -52,7 +53,7 @@ void PairCoulLongOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_coul_long_soft_omp.cpp b/src/USER-OMP/pair_coul_long_soft_omp.cpp index 891123b8b3..ff3267fb38 100644 --- a/src/USER-OMP/pair_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_coul_long_soft_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_coul_long_soft_omp.h" #include "atom.h" @@ -51,7 +52,7 @@ void PairCoulLongSoftOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_coul_msm_omp.cpp b/src/USER-OMP/pair_coul_msm_omp.cpp index 9417df7ac6..32a657e286 100644 --- a/src/USER-OMP/pair_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_coul_msm_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_coul_msm_omp.h" #include "atom.h" @@ -49,7 +50,7 @@ void PairCoulMSMOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_coul_wolf_omp.cpp b/src/USER-OMP/pair_coul_wolf_omp.cpp index 9163eff086..d0f6fdb125 100644 --- a/src/USER-OMP/pair_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_coul_wolf_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pair_coul_wolf_omp.h" #include #include "atom.h" @@ -45,7 +46,7 @@ void PairCoulWolfOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_dpd_omp.cpp b/src/USER-OMP/pair_dpd_omp.cpp index 7c265b2b7b..f3a1c29a70 100644 --- a/src/USER-OMP/pair_dpd_omp.cpp +++ b/src/USER-OMP/pair_dpd_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pair_dpd_omp.h" #include #include "atom.h" @@ -80,7 +81,7 @@ void PairDPDOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_dpd_tstat_omp.cpp b/src/USER-OMP/pair_dpd_tstat_omp.cpp index 076e27a299..06e80274bd 100644 --- a/src/USER-OMP/pair_dpd_tstat_omp.cpp +++ b/src/USER-OMP/pair_dpd_tstat_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_dpd_tstat_omp.h" #include "atom.h" @@ -79,7 +80,7 @@ void PairDPDTstatOMP::compute(int eflag, int vflag) random_thr[0] = random; } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_eam_cd_omp.cpp b/src/USER-OMP/pair_eam_cd_omp.cpp index 1d945e06a8..874a2fa252 100644 --- a/src/USER-OMP/pair_eam_cd_omp.cpp +++ b/src/USER-OMP/pair_eam_cd_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include @@ -77,7 +78,7 @@ void PairEAMCDOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_eam_omp.cpp b/src/USER-OMP/pair_eam_omp.cpp index 899323a680..60ae65def5 100644 --- a/src/USER-OMP/pair_eam_omp.cpp +++ b/src/USER-OMP/pair_eam_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include @@ -59,7 +60,7 @@ void PairEAMOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_edip_omp.cpp b/src/USER-OMP/pair_edip_omp.cpp index d1fa4c1c7a..efba197153 100644 --- a/src/USER-OMP/pair_edip_omp.cpp +++ b/src/USER-OMP/pair_edip_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_edip_omp.h" #include "atom.h" @@ -50,7 +51,7 @@ void PairEDIPOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_eim_omp.cpp b/src/USER-OMP/pair_eim_omp.cpp index dd590b75e2..02b765a956 100644 --- a/src/USER-OMP/pair_eim_omp.cpp +++ b/src/USER-OMP/pair_eim_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include @@ -57,7 +58,7 @@ void PairEIMOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_gauss_cut_omp.cpp b/src/USER-OMP/pair_gauss_cut_omp.cpp index e14a85fc95..6d5344701d 100644 --- a/src/USER-OMP/pair_gauss_cut_omp.cpp +++ b/src/USER-OMP/pair_gauss_cut_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_gauss_cut_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairGaussCutOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_gauss_omp.cpp b/src/USER-OMP/pair_gauss_omp.cpp index de212c9213..106d520fa1 100644 --- a/src/USER-OMP/pair_gauss_omp.cpp +++ b/src/USER-OMP/pair_gauss_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_gauss_omp.h" #include "atom.h" @@ -45,7 +46,7 @@ void PairGaussOMP::compute(int eflag, int vflag) double occ = 0.0; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) reduction(+:occ) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) reduction(+:occ) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_gayberne_omp.cpp b/src/USER-OMP/pair_gayberne_omp.cpp index a58c16eafc..f0fd60a309 100644 --- a/src/USER-OMP/pair_gayberne_omp.cpp +++ b/src/USER-OMP/pair_gayberne_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_gayberne_omp.h" #include "math_extra.h" @@ -45,7 +46,7 @@ void PairGayBerneOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.cpp b/src/USER-OMP/pair_gran_hertz_history_omp.cpp index 1e3d86a1a5..9ad84afb92 100644 --- a/src/USER-OMP/pair_gran_hertz_history_omp.cpp +++ b/src/USER-OMP/pair_gran_hertz_history_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_gran_hertz_history_omp.h" #include "fix_neigh_history.h" @@ -69,7 +70,7 @@ void PairGranHertzHistoryOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.cpp b/src/USER-OMP/pair_gran_hooke_history_omp.cpp index d0e44cc430..3e519fc0d0 100644 --- a/src/USER-OMP/pair_gran_hooke_history_omp.cpp +++ b/src/USER-OMP/pair_gran_hooke_history_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include "pair_gran_hooke_history_omp.h" @@ -70,7 +71,7 @@ void PairGranHookeHistoryOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_gran_hooke_omp.cpp b/src/USER-OMP/pair_gran_hooke_omp.cpp index 33296e22fa..8de959a91d 100644 --- a/src/USER-OMP/pair_gran_hooke_omp.cpp +++ b/src/USER-OMP/pair_gran_hooke_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_gran_hooke_omp.h" #include "atom.h" @@ -65,7 +66,7 @@ void PairGranHookeOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp b/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp index 77cc60e437..bb8bbcc984 100644 --- a/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp +++ b/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_hbond_dreiding_lj_omp.h" #include "atom.h" @@ -74,7 +75,7 @@ void PairHbondDreidingLJOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp b/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp index 47b2818be8..4ad3a8f057 100644 --- a/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp +++ b/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_hbond_dreiding_morse_omp.h" #include "atom.h" @@ -74,7 +75,7 @@ void PairHbondDreidingMorseOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj96_cut_omp.cpp b/src/USER-OMP/pair_lj96_cut_omp.cpp index b48946b3f9..adf0aac9b2 100644 --- a/src/USER-OMP/pair_lj96_cut_omp.cpp +++ b/src/USER-OMP/pair_lj96_cut_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj96_cut_omp.h" #include "atom.h" @@ -44,7 +45,7 @@ void PairLJ96CutOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp index 10a253de6c..1c8e4c3e6b 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_charmm_coul_charmm_implicit_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairLJCharmmCoulCharmmImplicitOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp index c4c5a9650e..55227e2e10 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_charmm_coul_charmm_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairLJCharmmCoulCharmmOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp index 949ea3ded7..437bd183ed 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_charmm_coul_long_omp.h" #include "atom.h" @@ -44,7 +45,7 @@ void PairLJCharmmCoulLongOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp index 2a41b0690b..b32f108098 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_charmm_coul_long_soft_omp.h" #include "atom.h" @@ -44,7 +45,7 @@ void PairLJCharmmCoulLongSoftOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp index cecd27bfdc..9a0b44c1ec 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_charmm_coul_msm_omp.h" #include "atom.h" @@ -49,7 +50,7 @@ void PairLJCharmmCoulMSMOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp b/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp index 9e4dc08fd5..59a6841c9e 100644 --- a/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_class2_coul_cut_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairLJClass2CoulCutOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp b/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp index 4fd371e2eb..c0734e39d6 100644 --- a/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_class2_coul_long_omp.h" #include "atom.h" @@ -51,7 +52,7 @@ void PairLJClass2CoulLongOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_class2_omp.cpp b/src/USER-OMP/pair_lj_class2_omp.cpp index fa9b6ae703..2b91e10cfa 100644 --- a/src/USER-OMP/pair_lj_class2_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_class2_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairLJClass2OMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cubic_omp.cpp b/src/USER-OMP/pair_lj_cubic_omp.cpp index 3fe6fab5de..778c25393d 100644 --- a/src/USER-OMP/pair_lj_cubic_omp.cpp +++ b/src/USER-OMP/pair_lj_cubic_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_cubic_omp.h" #include "atom.h" @@ -44,7 +45,7 @@ void PairLJCubicOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp index 6c0a3706f7..d560b803f1 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_cut_coul_cut_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairLJCutCoulCutOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp index 742565d19c..1c88600e7a 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_cut_coul_cut_soft_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairLJCutCoulCutSoftOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp index 413758cc4a..79754e704b 100644 --- a/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_cut_coul_debye_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairLJCutCoulDebyeOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp index 3295ede132..ec69a1a1ca 100644 --- a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_cut_coul_dsf_omp.h" #include "atom.h" @@ -53,7 +54,7 @@ void PairLJCutCoulDSFOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp index d32ec58607..618986389c 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_cut_coul_long_omp.h" #include "atom.h" @@ -52,7 +53,7 @@ void PairLJCutCoulLongOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp index d1f97941f5..ce84ba01c3 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_cut_coul_long_soft_omp.h" #include "atom.h" @@ -52,7 +53,7 @@ void PairLJCutCoulLongSoftOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp index 9c48e03a13..58e5cee0c2 100644 --- a/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_cut_coul_msm_omp.h" #include "atom.h" @@ -49,7 +50,7 @@ void PairLJCutCoulMSMOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp index 09403b893c..4111c5b22c 100644 --- a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_cut_coul_wolf_omp.h" #include "atom.h" @@ -45,7 +46,7 @@ void PairLJCutCoulWolfOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp index c259b006c5..7d5d25c39b 100644 --- a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_cut_dipole_cut_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairLJCutDipoleCutOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_omp.cpp index f8670b7c28..3e7e92de21 100644 --- a/src/USER-OMP/pair_lj_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_cut_omp.h" #include "atom.h" @@ -44,7 +45,7 @@ void PairLJCutOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_soft_omp.cpp index 988af13938..5064c4705e 100644 --- a/src/USER-OMP/pair_lj_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_soft_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_cut_soft_omp.h" #include "atom.h" @@ -44,7 +45,7 @@ void PairLJCutSoftOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp index a8f2d2a081..72a7d5f16a 100644 --- a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Paul Crozier (SNL) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pair_lj_cut_thole_long_omp.h" #include #include @@ -70,7 +71,7 @@ void PairLJCutTholeLongOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp index 40cfcb6bc2..2d1b828822 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_cut_tip4p_cut_omp.h" #include "atom.h" @@ -93,7 +94,7 @@ void PairLJCutTIP4PCutOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp index d51382c0f1..a60f9d6a57 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pair_lj_cut_tip4p_long_omp.h" #include #include "atom.h" @@ -93,7 +94,7 @@ void PairLJCutTIP4PLongOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp index 350bea884d..f4a75b9af8 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_cut_tip4p_long_soft_omp.h" #include "atom.h" @@ -93,7 +94,7 @@ void PairLJCutTIP4PLongSoftOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_expand_omp.cpp b/src/USER-OMP/pair_lj_expand_omp.cpp index d3d1da263c..70b5e436fa 100644 --- a/src/USER-OMP/pair_lj_expand_omp.cpp +++ b/src/USER-OMP/pair_lj_expand_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_expand_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairLJExpandOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp index 2fe7c39afe..0f0a8de2ff 100644 --- a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp +++ b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_gromacs_coul_gromacs_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairLJGromacsCoulGromacsOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_gromacs_omp.cpp b/src/USER-OMP/pair_lj_gromacs_omp.cpp index 4a4e68ec6e..ea2c9e8f55 100644 --- a/src/USER-OMP/pair_lj_gromacs_omp.cpp +++ b/src/USER-OMP/pair_lj_gromacs_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_gromacs_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairLJGromacsOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp index 7286771c26..e74f487129 100644 --- a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_long_coul_long_omp.h" #include "atom.h" @@ -56,7 +57,7 @@ void PairLJLongCoulLongOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; @@ -318,7 +319,7 @@ void PairLJLongCoulLongOMP::compute_inner() const int nthreads = comm->nthreads; const int inum = list->inum_inner; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { int ifrom, ito, tid; @@ -343,7 +344,7 @@ void PairLJLongCoulLongOMP::compute_middle() const int inum = list->inum_middle; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { int ifrom, ito, tid; @@ -373,7 +374,7 @@ void PairLJLongCoulLongOMP::compute_outer(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp index d8eedc6c0b..9c8de110d7 100644 --- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_long_tip4p_long_omp.h" #include "atom.h" @@ -96,7 +97,7 @@ void PairLJLongTIP4PLongOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; @@ -379,7 +380,7 @@ void PairLJLongTIP4PLongOMP::compute_inner() const int nthreads = comm->nthreads; const int inum = list->inum_inner; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { int ifrom, ito, tid; @@ -404,7 +405,7 @@ void PairLJLongTIP4PLongOMP::compute_middle() const int inum = list->inum_middle; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { int ifrom, ito, tid; @@ -458,7 +459,7 @@ void PairLJLongTIP4PLongOMP::compute_outer(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp b/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp index 15fea32f53..4ad082cde1 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_sdk_coul_long_omp.h" #include "atom.h" @@ -45,7 +46,7 @@ void PairLJSDKCoulLongOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp index 3326034da8..4871356b18 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp @@ -13,6 +13,7 @@ This style is a simplified re-implementation of the CG/CMM pair style ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_sdk_coul_msm_omp.h" #include "atom.h" @@ -51,7 +52,7 @@ void PairLJSDKCoulMSMOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_sdk_omp.cpp b/src/USER-OMP/pair_lj_sdk_omp.cpp index 9ba90a2937..9f0671c61c 100644 --- a/src/USER-OMP/pair_lj_sdk_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_omp.cpp @@ -13,6 +13,7 @@ This style is a simplified re-implementation of the CG/CMM pair style ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_sdk_omp.h" #include "atom.h" @@ -47,7 +48,7 @@ void PairLJSDKOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp index ca08f817dc..1adaf93953 100644 --- a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp +++ b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_sf_dipole_sf_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairLJSFDipoleSFOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_smooth_linear_omp.cpp b/src/USER-OMP/pair_lj_smooth_linear_omp.cpp index 0b29a8fc30..497c2c3a43 100644 --- a/src/USER-OMP/pair_lj_smooth_linear_omp.cpp +++ b/src/USER-OMP/pair_lj_smooth_linear_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_smooth_linear_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairLJSmoothLinearOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lj_smooth_omp.cpp b/src/USER-OMP/pair_lj_smooth_omp.cpp index fe3d64cbf6..bdb9b3141e 100644 --- a/src/USER-OMP/pair_lj_smooth_omp.cpp +++ b/src/USER-OMP/pair_lj_smooth_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lj_smooth_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairLJSmoothOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lubricate_omp.cpp b/src/USER-OMP/pair_lubricate_omp.cpp index dc6be0b96a..9db4239587 100644 --- a/src/USER-OMP/pair_lubricate_omp.cpp +++ b/src/USER-OMP/pair_lubricate_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_lubricate_omp.h" #include "atom.h" @@ -109,7 +110,7 @@ void PairLubricateOMP::compute(int eflag, int vflag) #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_lubricate_poly_omp.cpp b/src/USER-OMP/pair_lubricate_poly_omp.cpp index 648b10b114..dc143a3160 100644 --- a/src/USER-OMP/pair_lubricate_poly_omp.cpp +++ b/src/USER-OMP/pair_lubricate_poly_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pair_lubricate_poly_omp.h" #include #include "atom.h" @@ -106,7 +107,7 @@ void PairLubricatePolyOMP::compute(int eflag, int vflag) #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_meam_spline_omp.cpp b/src/USER-OMP/pair_meam_spline_omp.cpp index f4aff69881..19fb09dd7b 100644 --- a/src/USER-OMP/pair_meam_spline_omp.cpp +++ b/src/USER-OMP/pair_meam_spline_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include @@ -57,7 +58,7 @@ void PairMEAMSplineOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_morse_omp.cpp b/src/USER-OMP/pair_morse_omp.cpp index c77196d1c5..1f566dbd42 100644 --- a/src/USER-OMP/pair_morse_omp.cpp +++ b/src/USER-OMP/pair_morse_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_morse_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairMorseOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_morse_smooth_linear_omp.cpp b/src/USER-OMP/pair_morse_smooth_linear_omp.cpp index e30a774bf2..ac73344c67 100644 --- a/src/USER-OMP/pair_morse_smooth_linear_omp.cpp +++ b/src/USER-OMP/pair_morse_smooth_linear_omp.cpp @@ -13,6 +13,7 @@ Most code borrowed from pair_morse_omp.cpp ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_morse_smooth_linear_omp.h" #include "atom.h" @@ -47,7 +48,7 @@ void PairMorseSmoothLinearOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp b/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp index 7ffd189a5b..4326434450 100644 --- a/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_nm_cut_coul_cut_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairNMCutCoulCutOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp b/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp index 0a0a861b6f..970b383f7e 100644 --- a/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_nm_cut_coul_long_omp.h" #include "atom.h" @@ -51,7 +52,7 @@ void PairNMCutCoulLongOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_nm_cut_omp.cpp b/src/USER-OMP/pair_nm_cut_omp.cpp index cb74eed3f1..ef68071b68 100644 --- a/src/USER-OMP/pair_nm_cut_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_nm_cut_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairNMCutOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_peri_lps_omp.cpp b/src/USER-OMP/pair_peri_lps_omp.cpp index 3ea41321a7..cf29b5cab8 100644 --- a/src/USER-OMP/pair_peri_lps_omp.cpp +++ b/src/USER-OMP/pair_peri_lps_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include "pair_peri_lps_omp.h" @@ -62,7 +63,7 @@ void PairPeriLPSOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_peri_pmb_omp.cpp b/src/USER-OMP/pair_peri_pmb_omp.cpp index 95e50df50d..1990b46fe5 100644 --- a/src/USER-OMP/pair_peri_pmb_omp.cpp +++ b/src/USER-OMP/pair_peri_pmb_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include #include "pair_peri_pmb_omp.h" @@ -58,7 +59,7 @@ void PairPeriPMBOMP::compute(int eflag, int vflag) } #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_resquared_omp.cpp b/src/USER-OMP/pair_resquared_omp.cpp index 65f1c7289f..557d212531 100644 --- a/src/USER-OMP/pair_resquared_omp.cpp +++ b/src/USER-OMP/pair_resquared_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_resquared_omp.h" #include "math_extra.h" @@ -45,7 +46,7 @@ void PairRESquaredOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_soft_omp.cpp b/src/USER-OMP/pair_soft_omp.cpp index 7de94a2cd1..85425974cc 100644 --- a/src/USER-OMP/pair_soft_omp.cpp +++ b/src/USER-OMP/pair_soft_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_soft_omp.h" #include "atom.h" @@ -47,7 +48,7 @@ void PairSoftOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_sw_omp.cpp b/src/USER-OMP/pair_sw_omp.cpp index 9812cf06ba..ebe501ff8e 100644 --- a/src/USER-OMP/pair_sw_omp.cpp +++ b/src/USER-OMP/pair_sw_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_sw_omp.h" #include "atom.h" @@ -44,7 +45,7 @@ void PairSWOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_table_omp.cpp b/src/USER-OMP/pair_table_omp.cpp index bf18d53d2e..2546bfdc9a 100644 --- a/src/USER-OMP/pair_table_omp.cpp +++ b/src/USER-OMP/pair_table_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_table_omp.h" #include "atom.h" @@ -44,7 +45,7 @@ void PairTableOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp index 6b6b130c65..5e1e6b1b0e 100644 --- a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_tersoff_mod_c_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairTersoffMODCOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_tersoff_mod_omp.cpp b/src/USER-OMP/pair_tersoff_mod_omp.cpp index 634676ee49..aa90b88375 100644 --- a/src/USER-OMP/pair_tersoff_mod_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_tersoff_mod_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairTersoffMODOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_tersoff_omp.cpp b/src/USER-OMP/pair_tersoff_omp.cpp index 9735ccaa1f..34dbfb73b6 100644 --- a/src/USER-OMP/pair_tersoff_omp.cpp +++ b/src/USER-OMP/pair_tersoff_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_tersoff_omp.h" #include "atom.h" @@ -44,7 +45,7 @@ void PairTersoffOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_tersoff_table_omp.cpp b/src/USER-OMP/pair_tersoff_table_omp.cpp index fa9512bf71..a0a7f4c810 100644 --- a/src/USER-OMP/pair_tersoff_table_omp.cpp +++ b/src/USER-OMP/pair_tersoff_table_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_tersoff_table_omp.h" #include "atom.h" @@ -68,7 +69,7 @@ void PairTersoffTableOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_tip4p_cut_omp.cpp b/src/USER-OMP/pair_tip4p_cut_omp.cpp index c8584b4fe3..5b983d3db5 100644 --- a/src/USER-OMP/pair_tip4p_cut_omp.cpp +++ b/src/USER-OMP/pair_tip4p_cut_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_tip4p_cut_omp.h" #include "atom.h" @@ -92,7 +93,7 @@ void PairTIP4PCutOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_tip4p_long_omp.cpp b/src/USER-OMP/pair_tip4p_long_omp.cpp index 89c3c17684..86bebdbeff 100644 --- a/src/USER-OMP/pair_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_tip4p_long_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_tip4p_long_omp.h" #include "atom.h" @@ -93,7 +94,7 @@ void PairTIP4PLongOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_tip4p_long_soft_omp.cpp b/src/USER-OMP/pair_tip4p_long_soft_omp.cpp index 88da3d02a8..26e0420955 100644 --- a/src/USER-OMP/pair_tip4p_long_soft_omp.cpp +++ b/src/USER-OMP/pair_tip4p_long_soft_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_tip4p_long_soft_omp.h" #include "atom.h" @@ -93,7 +94,7 @@ void PairTIP4PLongSoftOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_ufm_omp.cpp b/src/USER-OMP/pair_ufm_omp.cpp index 23e76186c0..605d6dd2c6 100644 --- a/src/USER-OMP/pair_ufm_omp.cpp +++ b/src/USER-OMP/pair_ufm_omp.cpp @@ -14,6 +14,7 @@ Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_ufm_omp.h" #include "atom.h" @@ -45,7 +46,7 @@ void PairUFMOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_vashishta_omp.cpp b/src/USER-OMP/pair_vashishta_omp.cpp index a218ddf3ed..425a06c296 100644 --- a/src/USER-OMP/pair_vashishta_omp.cpp +++ b/src/USER-OMP/pair_vashishta_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_vashishta_omp.h" #include "atom.h" @@ -44,7 +45,7 @@ void PairVashishtaOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_vashishta_table_omp.cpp b/src/USER-OMP/pair_vashishta_table_omp.cpp index 0986128bf6..36c86a8995 100644 --- a/src/USER-OMP/pair_vashishta_table_omp.cpp +++ b/src/USER-OMP/pair_vashishta_table_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_vashishta_table_omp.h" #include "atom.h" @@ -44,7 +45,7 @@ void PairVashishtaTableOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_yukawa_colloid_omp.cpp b/src/USER-OMP/pair_yukawa_colloid_omp.cpp index 9b8428c648..e6ac3fa9fb 100644 --- a/src/USER-OMP/pair_yukawa_colloid_omp.cpp +++ b/src/USER-OMP/pair_yukawa_colloid_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_yukawa_colloid_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairYukawaColloidOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_yukawa_omp.cpp b/src/USER-OMP/pair_yukawa_omp.cpp index 20d557e605..f222876cb5 100644 --- a/src/USER-OMP/pair_yukawa_omp.cpp +++ b/src/USER-OMP/pair_yukawa_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_yukawa_omp.h" #include "atom.h" @@ -43,7 +44,7 @@ void PairYukawaOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pair_zbl_omp.cpp b/src/USER-OMP/pair_zbl_omp.cpp index 3a300ce477..284ebbf09c 100644 --- a/src/USER-OMP/pair_zbl_omp.cpp +++ b/src/USER-OMP/pair_zbl_omp.cpp @@ -12,6 +12,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include #include "pair_zbl_omp.h" #include "atom.h" @@ -44,7 +45,7 @@ void PairZBLOMP::compute(int eflag, int vflag) const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { int ifrom, ito, tid; diff --git a/src/USER-OMP/pppm_cg_omp.cpp b/src/USER-OMP/pppm_cg_omp.cpp index f9967bf52a..31098d2675 100644 --- a/src/USER-OMP/pppm_cg_omp.cpp +++ b/src/USER-OMP/pppm_cg_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pppm_cg_omp.h" #include #include @@ -59,7 +60,7 @@ PPPMCGOMP::PPPMCGOMP(LAMMPS *lmp) : PPPMCG(lmp), ThrOMP(lmp, THR_KSPACE) PPPMCGOMP::~PPPMCGOMP() { #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -81,7 +82,7 @@ void PPPMCGOMP::allocate() PPPMCG::allocate(); #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -122,7 +123,7 @@ void PPPMCGOMP::compute_gf_ik() const int twoorder = 2*order; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { double snx,sny,snz; @@ -216,7 +217,7 @@ void PPPMCGOMP::compute_gf_ad() double sf0=0.0,sf1=0.0,sf2=0.0,sf3=0.0,sf4=0.0,sf5=0.0; #if defined(_OPENMP) -#pragma omp parallel default(none) reduction(+:sf0,sf1,sf2,sf3,sf4,sf5) +#pragma omp parallel LMP_DEFAULT_NONE reduction(+:sf0,sf1,sf2,sf3,sf4,sf5) #endif { double snx,sny,snz,sqk; @@ -314,7 +315,7 @@ void PPPMCGOMP::compute(int eflag, int vflag) PPPMCG::compute(eflag,vflag); #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { #if defined(_OPENMP) @@ -351,7 +352,7 @@ void PPPMCGOMP::make_rho() const int iy = nyhi_out - nylo_out + 1; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { const double * _noalias const q = atom->q; @@ -443,7 +444,7 @@ void PPPMCGOMP::fieldforce_ik() const int nthreads = comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { FFT_SCALAR dx,dy,dz,x0,y0,z0,ekx,eky,ekz; @@ -524,7 +525,7 @@ void PPPMCGOMP::fieldforce_ad() const int nthreads = comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { int i,ifrom,ito,tid,l,m,n,nx,ny,nz,mx,my,mz; @@ -617,7 +618,7 @@ void PPPMCGOMP::fieldforce_peratom() const int nthreads = comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { FFT_SCALAR dx,dy,dz,x0,y0,z0; diff --git a/src/USER-OMP/pppm_disp_omp.cpp b/src/USER-OMP/pppm_disp_omp.cpp index 6b2c180a3f..aad77cffc7 100644 --- a/src/USER-OMP/pppm_disp_omp.cpp +++ b/src/USER-OMP/pppm_disp_omp.cpp @@ -16,6 +16,7 @@ Rolf Isele-Holder (RWTH Aachen University) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pppm_disp_omp.h" #include #include @@ -59,7 +60,7 @@ PPPMDispOMP::PPPMDispOMP(LAMMPS *lmp) : PPPMDisp(lmp), ThrOMP(lmp, THR_KSPACE) PPPMDispOMP::~PPPMDispOMP() { #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -87,7 +88,7 @@ void PPPMDispOMP::allocate() PPPMDisp::allocate(); #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -114,7 +115,7 @@ void PPPMDispOMP::allocate() void PPPMDispOMP::compute_gf() { #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { @@ -204,7 +205,7 @@ void PPPMDispOMP::compute_gf() void PPPMDispOMP::compute_gf_6() { #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { double *prd; @@ -311,7 +312,7 @@ void PPPMDispOMP::compute(int eflag, int vflag) PPPMDisp::compute(eflag,vflag); #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { #if defined(_OPENMP) @@ -366,7 +367,7 @@ void PPPMDispOMP::particle_map(double dxinv, double dyinv, int flag = 0; #if defined(_OPENMP) -#pragma omp parallel for default(none) reduction(+:flag) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:flag) schedule(static) #endif for (int i = 0; i < nlocal; i++) { @@ -419,7 +420,7 @@ void PPPMDispOMP::make_rho_c() const int iy = nyhi_out - nylo_out + 1; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { const double * _noalias const q = atom->q; @@ -509,7 +510,7 @@ void PPPMDispOMP::make_rho_g() const int iy = nyhi_out_6 - nylo_out_6 + 1; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; @@ -613,7 +614,7 @@ void PPPMDispOMP::make_rho_a() const int iy = nyhi_out_6 - nylo_out_6 + 1; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; @@ -723,7 +724,7 @@ void PPPMDispOMP::fieldforce_c_ik() #if defined(_OPENMP) const int nthreads = comm->nthreads; -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -828,7 +829,7 @@ void PPPMDispOMP::fieldforce_c_ad() #if defined(_OPENMP) const int nthreads = comm->nthreads; -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -935,7 +936,7 @@ void PPPMDispOMP::fieldforce_c_peratom() #if defined(_OPENMP) const int nthreads = comm->nthreads; -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -1034,7 +1035,7 @@ void PPPMDispOMP::fieldforce_g_ik() #if defined(_OPENMP) const int nthreads = comm->nthreads; -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -1138,7 +1139,7 @@ void PPPMDispOMP::fieldforce_g_ad() #if defined(_OPENMP) const int nthreads = comm->nthreads; -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -1248,7 +1249,7 @@ void PPPMDispOMP::fieldforce_g_peratom() #if defined(_OPENMP) const int nthreads = comm->nthreads; -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -1350,7 +1351,7 @@ void PPPMDispOMP::fieldforce_a_ik() #if defined(_OPENMP) const int nthreads = comm->nthreads; -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -1486,7 +1487,7 @@ void PPPMDispOMP::fieldforce_a_ad() #if defined(_OPENMP) const int nthreads = comm->nthreads; -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -1663,7 +1664,7 @@ void PPPMDispOMP::fieldforce_a_peratom() #if defined(_OPENMP) const int nthreads = comm->nthreads; -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.cpp b/src/USER-OMP/pppm_disp_tip4p_omp.cpp index ec294cd56d..7da4257e07 100644 --- a/src/USER-OMP/pppm_disp_tip4p_omp.cpp +++ b/src/USER-OMP/pppm_disp_tip4p_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pppm_disp_tip4p_omp.h" #include #include @@ -56,7 +57,7 @@ PPPMDispTIP4POMP::~PPPMDispTIP4POMP() { #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -84,7 +85,7 @@ void PPPMDispTIP4POMP::allocate() PPPMDispTIP4P::allocate(); #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -111,7 +112,7 @@ void PPPMDispTIP4POMP::allocate() void PPPMDispTIP4POMP::compute_gf() { #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { @@ -198,7 +199,7 @@ void PPPMDispTIP4POMP::compute_gf() void PPPMDispTIP4POMP::compute_gf_6() { #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { double *prd; @@ -302,7 +303,7 @@ void PPPMDispTIP4POMP::compute(int eflag, int vflag) PPPMDispTIP4P::compute(eflag,vflag); #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { #if defined(_OPENMP) @@ -358,7 +359,7 @@ void PPPMDispTIP4POMP::particle_map_c(double dxinv, double dyinv, int flag = 0; #if defined(_OPENMP) -#pragma omp parallel for default(none) reduction(+:flag) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:flag) schedule(static) #endif for (int i = 0; i < nlocal; i++) { dbl3_t xM; @@ -434,7 +435,7 @@ void PPPMDispTIP4POMP::particle_map(double dxinv, double dyinv, int flag = 0; #if defined(_OPENMP) -#pragma omp parallel for default(none) reduction(+:flag) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:flag) schedule(static) #endif for (int i = 0; i < nlocal; i++) { @@ -487,7 +488,7 @@ void PPPMDispTIP4POMP::make_rho_c() const int iy = nyhi_out - nylo_out + 1; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { const double * _noalias const q = atom->q; @@ -582,7 +583,7 @@ void PPPMDispTIP4POMP::make_rho_g() const int iy = nyhi_out_6 - nylo_out_6 + 1; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; @@ -684,7 +685,7 @@ void PPPMDispTIP4POMP::make_rho_a() const int iy = nyhi_out_6 - nylo_out_6 + 1; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; @@ -795,7 +796,7 @@ void PPPMDispTIP4POMP::fieldforce_c_ik() const double boxloz = boxlo[2]; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { dbl3_t xM; @@ -903,7 +904,7 @@ void PPPMDispTIP4POMP::fieldforce_c_ad() const double boxloz = boxlo[2]; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { double s1,s2,s3,sf; @@ -1018,7 +1019,7 @@ void PPPMDispTIP4POMP::fieldforce_g_ik() const double * const * const x = atom->x; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -1119,7 +1120,7 @@ void PPPMDispTIP4POMP::fieldforce_g_ad() const double hz_inv = nz_pppm_6/zprd_slab; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -1226,7 +1227,7 @@ void PPPMDispTIP4POMP::fieldforce_g_peratom() const double * const * const x = atom->x; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -1325,7 +1326,7 @@ void PPPMDispTIP4POMP::fieldforce_a_ik() const double * const * const x = atom->x; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -1458,7 +1459,7 @@ void PPPMDispTIP4POMP::fieldforce_a_ad() const double hz_inv = nz_pppm_6/zprd_slab; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -1632,7 +1633,7 @@ void PPPMDispTIP4POMP::fieldforce_a_peratom() const double * const * const x = atom->x; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) diff --git a/src/USER-OMP/pppm_omp.cpp b/src/USER-OMP/pppm_omp.cpp index b9b39826ff..e3e46f4de0 100644 --- a/src/USER-OMP/pppm_omp.cpp +++ b/src/USER-OMP/pppm_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pppm_omp.h" #include #include @@ -61,7 +62,7 @@ void PPPMOMP::allocate() PPPM::allocate(); #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -81,7 +82,7 @@ void PPPMOMP::allocate() PPPMOMP::~PPPMOMP() { #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -122,7 +123,7 @@ void PPPMOMP::compute_gf_ik() const int twoorder = 2*order; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { double snx,sny,snz; @@ -216,7 +217,7 @@ void PPPMOMP::compute_gf_ad() double sf0=0.0,sf1=0.0,sf2=0.0,sf3=0.0,sf4=0.0,sf5=0.0; #if defined(_OPENMP) -#pragma omp parallel default(none) reduction(+:sf0,sf1,sf2,sf3,sf4,sf5) +#pragma omp parallel LMP_DEFAULT_NONE reduction(+:sf0,sf1,sf2,sf3,sf4,sf5) #endif { double snx,sny,snz,sqk; @@ -314,7 +315,7 @@ void PPPMOMP::compute(int eflag, int vflag) PPPM::compute(eflag,vflag); #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { #if defined(_OPENMP) @@ -352,7 +353,7 @@ void PPPMOMP::make_rho() const int iy = nyhi_out - nylo_out + 1; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { const double * _noalias const q = atom->q; @@ -449,7 +450,7 @@ void PPPMOMP::fieldforce_ik() const double boxloz = boxlo[2]; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { FFT_SCALAR x0,y0,z0,ekx,eky,ekz; @@ -534,7 +535,7 @@ void PPPMOMP::fieldforce_ad() const double boxloz = boxlo[2]; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { double s1,s2,s3,sf; @@ -627,7 +628,7 @@ void PPPMOMP::fieldforce_peratom() const double * _noalias const q = atom->q; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { FFT_SCALAR dx,dy,dz,x0,y0,z0; diff --git a/src/USER-OMP/pppm_tip4p_omp.cpp b/src/USER-OMP/pppm_tip4p_omp.cpp index 359b5dcc8d..6b3316943e 100644 --- a/src/USER-OMP/pppm_tip4p_omp.cpp +++ b/src/USER-OMP/pppm_tip4p_omp.cpp @@ -15,6 +15,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "pppm_tip4p_omp.h" #include #include @@ -61,7 +62,7 @@ PPPMTIP4POMP::PPPMTIP4POMP(LAMMPS *lmp) : PPPMTIP4POMP::~PPPMTIP4POMP() { #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -83,7 +84,7 @@ void PPPMTIP4POMP::allocate() PPPMTIP4P::allocate(); #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -124,7 +125,7 @@ void PPPMTIP4POMP::compute_gf_ik() const int twoorder = 2*order; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { double snx,sny,snz; @@ -218,7 +219,7 @@ void PPPMTIP4POMP::compute_gf_ad() double sf0=0.0,sf1=0.0,sf2=0.0,sf3=0.0,sf4=0.0,sf5=0.0; #if defined(_OPENMP) -#pragma omp parallel default(none) reduction(+:sf0,sf1,sf2,sf3,sf4,sf5) +#pragma omp parallel LMP_DEFAULT_NONE reduction(+:sf0,sf1,sf2,sf3,sf4,sf5) #endif { double snx,sny,snz,sqk; @@ -316,7 +317,7 @@ void PPPMTIP4POMP::compute(int eflag, int vflag) PPPMTIP4P::compute(eflag,vflag); #if defined(_OPENMP) -#pragma omp parallel default(none) shared(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) #endif { #if defined(_OPENMP) @@ -355,7 +356,7 @@ void PPPMTIP4POMP::particle_map() int flag = 0; #if defined(_OPENMP) -#pragma omp parallel for default(none) reduction(+:flag) schedule(static) +#pragma omp parallel for LMP_DEFAULT_NONE reduction(+:flag) schedule(static) #endif for (int i = 0; i < nlocal; i++) { dbl3_t xM; @@ -416,7 +417,7 @@ void PPPMTIP4POMP::make_rho() const int iy = nyhi_out - nylo_out + 1; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { const double * _noalias const q = atom->q; @@ -521,7 +522,7 @@ void PPPMTIP4POMP::fieldforce_ik() const double boxloz = boxlo[2]; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { dbl3_t xM; @@ -632,7 +633,7 @@ void PPPMTIP4POMP::fieldforce_ad() const double boxloz = boxlo[2]; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { double s1,s2,s3,sf; diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp index e48a5c11d4..381b2e5525 100644 --- a/src/USER-OMP/reaxc_forces_omp.cpp +++ b/src/USER-OMP/reaxc_forces_omp.cpp @@ -26,6 +26,7 @@ . ----------------------------------------------------------------------*/ +#include "omp_compat.h" #include "reaxc_forces_omp.h" #include #include @@ -146,7 +147,7 @@ void Compute_Total_ForceOMP( reax_system *system, control_params *control, reax_list *bonds = (*lists) + BONDS; #if defined(_OPENMP) -#pragma omp parallel default(shared) //default(none) +#pragma omp parallel default(shared) //LMP_DEFAULT_NONE #endif { int i, j, k, pj, pk, start_j, end_j; diff --git a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp index d06966a92d..22d9df7702 100644 --- a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp +++ b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp @@ -26,6 +26,7 @@ . ----------------------------------------------------------------------*/ +#include "omp_compat.h" #include "reaxc_hydrogen_bonds_omp.h" #include #include @@ -57,7 +58,7 @@ void Hydrogen_BondsOMP( reax_system *system, control_params *control, const int nthreads = control->nthreads; #if defined(_OPENMP) -#pragma omp parallel default(shared) //default(none) +#pragma omp parallel default(shared) //LMP_DEFAULT_NONE #endif { int i, j, k, pi, pk; diff --git a/src/USER-OMP/respa_omp.cpp b/src/USER-OMP/respa_omp.cpp index 5add419253..b5e5293aa4 100644 --- a/src/USER-OMP/respa_omp.cpp +++ b/src/USER-OMP/respa_omp.cpp @@ -15,6 +15,7 @@ Contributing authors: Mark Stevens (SNL), Paul Crozier (SNL) ------------------------------------------------------------------------- */ +#include "omp_compat.h" #include "respa_omp.h" #include "neighbor.h" #include "comm.h" @@ -146,7 +147,7 @@ void RespaOMP::setup(int flag) const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -241,7 +242,7 @@ void RespaOMP::setup_minimal(int flag) const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) @@ -394,7 +395,7 @@ void RespaOMP::recurse(int ilevel) const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel default(none) +#pragma omp parallel LMP_DEFAULT_NONE #endif { #if defined(_OPENMP) -- GitLab From 6563331d6e11da18a763143562a3b80b61ee9761 Mon Sep 17 00:00:00 2001 From: Michael Lamparski Date: Fri, 20 Mar 2020 13:21:21 -0400 Subject: [PATCH 023/235] rename to LAMMPS_OMP_COMPAT, improve docs --- cmake/CMakeLists.txt | 4 ++-- cmake/README.md | 10 ++++++++++ doc/src/Build_basics.rst | 3 ++- src/omp_compat.h | 2 +- 4 files changed, 15 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 3dea0db8b0..60cbc8e5c0 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -242,9 +242,9 @@ if(BUILD_OMP) if ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9)) # GCC 9.x strictly implements OpenMP 4.0 semantics for consts. - add_definitions(-DLMP_OMP_COMPAT=4) + add_definitions(-DLAMMPS_OMP_COMPAT=4) else() - add_definitions(-DLMP_OMP_COMPAT=3) + add_definitions(-DLAMMPS_OMP_COMPAT=3) endif() endif() diff --git a/cmake/README.md b/cmake/README.md index b9dd6d4373..cd90bc7020 100644 --- a/cmake/README.md +++ b/cmake/README.md @@ -264,6 +264,16 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP + + LAMMPS_OMP_COMPAT + Workaround for backwards-incompatible changes regarding predetermined sharing modes in OpenMP 4.x. A value of 3 or 4 should be used, reflecting the version of the OpenMP spec that is implemented by the compiler. + +
    +
    3 (default except for known OMP 4.0 compilers)
    +
    4
    +
    + + LAMMPS_MEMALIGN controls the alignment of blocks of memory allocated by LAMMPS diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 96bc0f5bd1..62b16d9a03 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -147,7 +147,8 @@ semantics, which are incompatible with the OpenMP 3.1 semantics used in LAMMPS (for maximal compatibility with compiler versions in use). LAMMPS will try to detect compilers that use OpenMP 4.0 semantics and change the directives accordingly, but if your compiler is not -detected, you may set the CMake variable ``-D LMP_OMP_COMPAT=4``. +detected, you may set the define ``-D LAMMPS_OMP_COMPAT=4`` in ``LMP_INC`` +or the CMake build command. ---------- diff --git a/src/omp_compat.h b/src/omp_compat.h index 8abf1c54bc..add429eea8 100644 --- a/src/omp_compat.h +++ b/src/omp_compat.h @@ -25,7 +25,7 @@ // so this is what LAMMPS primarily uses. For those compilers // that strictly implement OpenMP 4.0 (such as GCC 9.0), we // give up default(none). -#if LMP_OMP_COMPAT == 4 +#if LAMMPS_OMP_COMPAT == 4 # define LMP_SHARED(...) # define LMP_DEFAULT_NONE default(shared) #else -- GitLab From 0f00bb1ca6c08c3d5fcc14857f2a629fd9c8292d Mon Sep 17 00:00:00 2001 From: david-castillo Date: Mon, 23 Mar 2020 16:48:08 +0100 Subject: [PATCH 024/235] Added new argument r0stop to fix restrain bond Added new fix restrain lowerbound harmonic --- doc/src/fix_restrain.rst | 33 +++++++++- src/fix_restrain.cpp | 133 ++++++++++++++++++++++++++++++++++++--- src/fix_restrain.h | 4 +- 3 files changed, 160 insertions(+), 10 deletions(-) diff --git a/doc/src/fix_restrain.rst b/doc/src/fix_restrain.rst index 3965cee04d..9b9beaa5ac 100644 --- a/doc/src/fix_restrain.rst +++ b/doc/src/fix_restrain.rst @@ -17,10 +17,18 @@ Syntax .. parsed-literal:: - *bond* args = atom1 atom2 Kstart Kstop r0 + *bond* args = atom1 atom2 Kstart Kstop r0start r0stop atom1,atom2 = IDs of 2 atoms in bond Kstart,Kstop = restraint coefficients at start/end of run (energy units) - r0 = equilibrium bond distance (distance units) + r0start = equilibrium bond distance at start of run (distance units) + r0stop = equilibrium bond distance at end of run (distance units). If not + specified it's assumed to be equal to r0start + *lbond* args = atom1 atom2 Kstart Kstop r0start r0stop + atom1,atom2 = IDs of 2 atoms in bond + Kstart,Kstop = restraint coefficients at start/end of run (energy units) + r0start = equilibrium bond distance at start of run (distance units) + r0stop = equilibrium bond distance at end of run (distance units). If not + specified it's assumed to be equal to r0start *angle* args = atom1 atom2 atom3 Kstart Kstop theta0 atom1,atom2,atom3 = IDs of 3 atoms in angle, atom2 = middle atom Kstart,Kstop = restraint coefficients at start/end of run (energy units) @@ -38,6 +46,7 @@ Examples .. code-block:: LAMMPS fix holdem all restrain bond 45 48 2000.0 2000.0 2.75 + fix holdem all restrain lbond 45 48 2000.0 2000.0 2.75 fix holdem all restrain dihedral 1 2 3 4 2000.0 2000.0 120.0 fix holdem all restrain bond 45 48 2000.0 2000.0 2.75 dihedral 1 2 3 4 2000.0 2000.0 120.0 fix texas_holdem all restrain dihedral 1 2 3 4 0.0 2000.0 120.0 dihedral 1 2 3 5 0.0 2000.0 -120.0 dihedral 1 2 3 6 0.0 2000.0 0.0 @@ -141,6 +150,26 @@ is included in :math:`K`. ---------- +The *lbond* keyword applies a lowerbound bond restraint to the specified atoms +using the same functional form used by the :doc:`bond_style harmonic ` command if the distance between +the atoms is smaller than the equilibrium bond distance and 0 otherwise. The potential associated with +the restraint is + +.. math:: + + E = K (r - r_0)^2 if r < r_0 + E = 0 if r >= r_0 + +with the following coefficients: + +* :math:`K` (energy/distance\^2) +* :math:`r_0` (distance) + +:math:`K` and :math:`r_0` are specified with the fix. Note that the usual 1/2 factor +is included in :math:`K`. + +---------- + The *angle* keyword applies an angle restraint to the specified atoms using the same functional form used by the :doc:`angle_style harmonic ` command. The potential associated with the restraint is diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index 5a0d4fb662..5f65d7069b 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -34,7 +34,7 @@ using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; -enum{BOND,ANGLE,DIHEDRAL}; +enum{BOND,LBOUND,ANGLE,DIHEDRAL}; #define TOLERANCE 0.05 #define SMALL 0.001 @@ -45,7 +45,7 @@ enum{BOND,ANGLE,DIHEDRAL}; FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), rstyle(NULL), mult(NULL), ids(NULL), kstart(NULL), kstop(NULL), target(NULL), - cos_target(NULL), sin_target(NULL) + deqstart(NULL), deqstop(NULL), cos_target(NULL), sin_target(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix restrain command"); @@ -72,6 +72,8 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : memory->grow(kstart,maxrestrain,"restrain:kstart"); memory->grow(kstop,maxrestrain,"restrain:kstop"); memory->grow(target,maxrestrain,"restrain:target"); + memory->grow(deqstart,maxrestrain,"restrain:deqstart"); + memory->grow(deqstop,maxrestrain,"restrain:deqstop"); memory->grow(cos_target,maxrestrain,"restrain:cos_target"); memory->grow(sin_target,maxrestrain,"restrain:sin_target"); } @@ -83,8 +85,29 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]); kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]); kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]); - target[nrestrain] = force->numeric(FLERR,arg[iarg+5]); - iarg += 6; + deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); + if (iarg+6 == narg) { + deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]); + iarg += 6; + } else { + deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]); + iarg += 7; + } + } else if (strcmp(arg[iarg],"lbound") == 0) { + if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command"); + rstyle[nrestrain] = LBOUND; + ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]); + ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]); + kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]); + kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]); + deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); + if (iarg+6 == narg) { + deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]); + iarg += 6; + } else { + deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]); + iarg += 7; + } } else if (strcmp(arg[iarg],"angle") == 0) { if (iarg+7 > narg) error->all(FLERR,"Illegal fix restrain command"); rstyle[nrestrain] = ANGLE; @@ -139,6 +162,8 @@ FixRestrain::~FixRestrain() memory->destroy(kstart); memory->destroy(kstop); memory->destroy(target); + memory->destroy(deqstart); + memory->destroy(deqstop); memory->destroy(cos_target); memory->destroy(sin_target); } @@ -192,11 +217,13 @@ void FixRestrain::post_force(int /*vflag*/) energy = 0.0; ebond = 0.0; + elbound = 0.0; eangle = 0.0; edihed = 0.0; for (int m = 0; m < nrestrain; m++) if (rstyle[m] == BOND) restrain_bond(m); + else if (rstyle[m] == LBOUND) restrain_lbound(m); else if (rstyle[m] == ANGLE) restrain_angle(m); else if (rstyle[m] == DIHEDRAL) restrain_dihedral(m); } @@ -233,6 +260,7 @@ void FixRestrain::restrain_bond(int m) double delta = update->ntimestep - update->beginstep; if (delta != 0.0) delta /= update->endstep - update->beginstep; double k = kstart[m] + delta * (kstop[m] - kstart[m]); + double deq = deqstart[m] + delta * (deqstop[m] - deqstart[m]); i1 = atom->map(ids[m][0]); i2 = atom->map(ids[m][1]); @@ -269,7 +297,7 @@ void FixRestrain::restrain_bond(int m) rsq = delx*delx + dely*dely + delz*delz; r = sqrt(rsq); - dr = r - target[m]; + dr = r - deq; rk = k * dr; // force & energy @@ -277,7 +305,7 @@ void FixRestrain::restrain_bond(int m) if (r > 0.0) fbond = -2.0*rk/r; else fbond = 0.0; - ebond += rk*dr; + ebond += rk*dr; energy += rk*dr; // apply force to each of 2 atoms @@ -295,6 +323,94 @@ void FixRestrain::restrain_bond(int m) } } +/* ---------------------------------------------------------------------- + apply harmonic lower-bound bond restraints +---------------------------------------------------------------------- */ + +void FixRestrain::restrain_lbound(int m) +{ + int i1,i2; + double delx,dely,delz,fbond; + double rsq,r,dr,rk; + + double **x = atom->x; + double **f = atom->f; + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + double delta = update->ntimestep - update->beginstep; + if (delta != 0.0) delta /= update->endstep - update->beginstep; + double k = kstart[m] + delta * (kstop[m] - kstart[m]); + double deq = deqstart[m] + delta * (deqstop[m] - deqstart[m]); + + i1 = atom->map(ids[m][0]); + i2 = atom->map(ids[m][1]); + + // newton_bond on: only processor owning i2 computes restraint + // newton_bond off: only processors owning either of i1,i2 computes restraint + + if (newton_bond) { + if (i2 == -1 || i2 >= nlocal) return; + if (i1 == -1) { + char str[128]; + sprintf(str, + "Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT, + ids[m][0],ids[m][1], + comm->me,update->ntimestep); + error->one(FLERR,str); + } + } else { + if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal)) return; + if (i1 == -1 || i2 == -1) { + char str[128]; + sprintf(str, + "Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT, + ids[m][0],ids[m][1], + comm->me,update->ntimestep); + error->one(FLERR,str); + } + } + + delx = x[i1][0] - x[i2][0]; + dely = x[i1][1] - x[i2][1]; + delz = x[i1][2] - x[i2][2]; + domain->minimum_image(delx,dely,delz); + + rsq = delx*delx + dely*dely + delz*delz; + r = sqrt(rsq); + dr = r - deq; + rk = k * dr; + + // force & energy + + if (dr < 0) { + if (r > 0.0) fbond = -2.0*rk/r; + else fbond = 0.0; + + elbound += rk*dr; + energy += rk*dr; + } else { + fbond = 0.0; + + elbound += 0.0; + energy += 0.0; + } + + // apply force to each of 2 atoms + + if (newton_bond || i1 < nlocal) { + f[i1][0] += delx*fbond; + f[i1][1] += dely*fbond; + f[i1][2] += delz*fbond; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] -= delx*fbond; + f[i2][1] -= dely*fbond; + f[i2][2] -= delz*fbond; + } +} + /* ---------------------------------------------------------------------- apply harmonic angle restraints ---------------------------------------------------------------------- */ @@ -655,9 +771,12 @@ double FixRestrain::compute_vector(int n) MPI_Allreduce(&ebond,&ebond_all,1,MPI_DOUBLE,MPI_SUM,world); return ebond_all; } else if (n == 1) { + MPI_Allreduce(&elbound,&elbound_all,1,MPI_DOUBLE,MPI_SUM,world); + return elbound_all; + } else if (n == 3) { MPI_Allreduce(&eangle,&eangle_all,1,MPI_DOUBLE,MPI_SUM,world); return eangle_all; - } else if (n == 2) { + } else if (n == 4) { MPI_Allreduce(&edihed,&edihed_all,1,MPI_DOUBLE,MPI_SUM,world); return edihed_all; } else { diff --git a/src/fix_restrain.h b/src/fix_restrain.h index 4572905d46..3497b7daf5 100644 --- a/src/fix_restrain.h +++ b/src/fix_restrain.h @@ -44,14 +44,16 @@ class FixRestrain : public Fix { int *rstyle; int *mult; int **ids; - double *kstart,*kstop,*target; + double *kstart,*kstop,*deqstart,*deqstop,*target; double *cos_target,*sin_target; double energy,energy_all; double ebond,ebond_all; + double elbound,elbound_all; double eangle,eangle_all; double edihed,edihed_all; void restrain_bond(int); + void restrain_lbound(int); void restrain_angle(int); void restrain_dihedral(int); }; -- GitLab From 6209479797e29df62dd17476127e30a64d73d08f Mon Sep 17 00:00:00 2001 From: david-castillo Date: Mon, 23 Mar 2020 17:57:58 +0100 Subject: [PATCH 025/235] Removed some tabs Changed mathjax for multiline formula --- doc/src/fix_restrain.rst | 9 ++++++--- src/fix_restrain.cpp | 16 ++++++++-------- 2 files changed, 14 insertions(+), 11 deletions(-) diff --git a/doc/src/fix_restrain.rst b/doc/src/fix_restrain.rst index 9b9beaa5ac..110b26680d 100644 --- a/doc/src/fix_restrain.rst +++ b/doc/src/fix_restrain.rst @@ -150,16 +150,19 @@ is included in :math:`K`. ---------- -The *lbond* keyword applies a lowerbound bond restraint to the specified atoms +The *lbond* keyword applies a lower bound bond restraint to the specified atoms using the same functional form used by the :doc:`bond_style harmonic ` command if the distance between the atoms is smaller than the equilibrium bond distance and 0 otherwise. The potential associated with the restraint is .. math:: - E = K (r - r_0)^2 if r < r_0 - E = 0 if r >= r_0 + E = K (r - r_0)^2 ,if\;r < r_0 +.. math:: + + E = 0 \qquad\quad\quad ,if\;r \ge r_0 + with the following coefficients: * :math:`K` (energy/distance\^2) diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index 5f65d7069b..a6793a36be 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -87,11 +87,11 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]); deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); if (iarg+6 == narg) { - deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]); - iarg += 6; + deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]); + iarg += 6; } else { - deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]); - iarg += 7; + deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]); + iarg += 7; } } else if (strcmp(arg[iarg],"lbound") == 0) { if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command"); @@ -102,11 +102,11 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]); deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); if (iarg+6 == narg) { - deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]); - iarg += 6; + deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]); + iarg += 6; } else { - deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]); - iarg += 7; + deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]); + iarg += 7; } } else if (strcmp(arg[iarg],"angle") == 0) { if (iarg+7 > narg) error->all(FLERR,"Illegal fix restrain command"); -- GitLab From 51e3f9dcdaf24a7d71264882d90330fd8c60159c Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 30 Mar 2020 08:09:11 -0600 Subject: [PATCH 026/235] Commit JT 033020 - modified all spin pairs (match nve) - correct doc min_modify - correct code max norm (square values) - added draft nvt validation --- doc/src/min_modify.rst | 2 +- .../llg_exchange.py | 2 +- .../run-test-prec.sh | 4 +- .../test-spin-precession.in | 2 +- .../langevin.py | 5 - .../run-test-prec.sh | 4 +- .../validation_nve/Fe_Mishin2006.eam.alloy | 15009 ++++++++++++++++ .../validation_nve/in.spin.iron-nve | 49 + .../test_problems/validation_nve/plot_nve.py | 46 + .../validation_nve/run-test-nve.sh | 16 + .../validation_nve/test-spin-precession.in | 39 + .../validation_nvt/Fe_Mishin2006.eam.alloy | 15009 ++++++++++++++++ .../validation_nvt/in.spin.nvt_lattice | 51 + .../validation_nvt/in.spin.nvt_spin | 49 + .../test_problems/validation_nvt/plot_nvt.py | 43 + .../validation_nvt/run-test-nvt.sh | 23 + src/SPIN/compute_spin.cpp | 9 +- src/SPIN/fix_precession_spin.cpp | 8 +- src/SPIN/fix_precession_spin.h | 5 +- src/SPIN/pair_spin.cpp | 1 - src/SPIN/pair_spin.h | 5 +- src/SPIN/pair_spin_dipole_cut.cpp | 9 +- src/SPIN/pair_spin_dipole_long.cpp | 9 +- src/SPIN/pair_spin_dmi.cpp | 9 +- src/SPIN/pair_spin_exchange.cpp | 15 +- src/SPIN/pair_spin_magelec.cpp | 9 +- src/SPIN/pair_spin_neel.cpp | 10 +- src/min.cpp | 6 +- 28 files changed, 30374 insertions(+), 74 deletions(-) create mode 100644 examples/SPIN/test_problems/validation_nve/Fe_Mishin2006.eam.alloy create mode 100644 examples/SPIN/test_problems/validation_nve/in.spin.iron-nve create mode 100755 examples/SPIN/test_problems/validation_nve/plot_nve.py create mode 100755 examples/SPIN/test_problems/validation_nve/run-test-nve.sh create mode 100644 examples/SPIN/test_problems/validation_nve/test-spin-precession.in create mode 100644 examples/SPIN/test_problems/validation_nvt/Fe_Mishin2006.eam.alloy create mode 100644 examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice create mode 100644 examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin create mode 100755 examples/SPIN/test_problems/validation_nvt/plot_nvt.py create mode 100755 examples/SPIN/test_problems/validation_nvt/run-test-nvt.sh diff --git a/doc/src/min_modify.rst b/doc/src/min_modify.rst index 4714b17aa1..18dd43620d 100644 --- a/doc/src/min_modify.rst +++ b/doc/src/min_modify.rst @@ -91,7 +91,7 @@ The choice of a norm can be modified for the min styles *cg*\ , *sd*\ the 2-norm (Euclidean length) of the global force vector: .. math:: - || \vec{F} ||_{2} = \sqrt{\vec{F}_1+ \cdots + \vec{F}_N} + || \vec{F} ||_{2} = \sqrt{\vec{F}_1^2+ \cdots + \vec{F}_N^2} The *max* norm computes the length of the 3-vector force for each atom (2-norm), and takes the maximum value of those across diff --git a/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py b/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py index dd1c543bb3..49eecb5b44 100755 --- a/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py +++ b/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py @@ -65,6 +65,6 @@ for t in range (0,N): # calc. average magnetization Sm = (S1+S2)*0.5 # calc. energy - en = -J0*(np.dot(S1,S2)) + en = -2.0*J0*(np.dot(S1,S2)) # print res. in ps for comparison with LAMMPS print(t*dt/1000.0,Sm[0],Sm[1],Sm[2],en) diff --git a/examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh b/examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh index e21f28521a..8609179376 100755 --- a/examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh +++ b/examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh @@ -13,7 +13,7 @@ en="$(echo "$en-$in" | bc -l)" tail -n +$in log.lammps | head -n $en > res_lammps.dat # compute Langevin -python3 -m llg_precession.py > res_llg.dat +python3 llg_precession.py > res_llg.dat # plot results -python3 -m plot_precession.py res_lammps.dat res_llg.dat +python3 plot_precession.py res_lammps.dat res_llg.dat diff --git a/examples/SPIN/test_problems/validation_damped_precession/test-spin-precession.in b/examples/SPIN/test_problems/validation_damped_precession/test-spin-precession.in index 6722e2a5ed..b8e943e579 100644 --- a/examples/SPIN/test_problems/validation_damped_precession/test-spin-precession.in +++ b/examples/SPIN/test_problems/validation_damped_precession/test-spin-precession.in @@ -3,7 +3,7 @@ units metal atom_style spin atom_modify map array -boundary p p p +boundary f f f # read_data singlespin.data diff --git a/examples/SPIN/test_problems/validation_langevin_precession/langevin.py b/examples/SPIN/test_problems/validation_langevin_precession/langevin.py index 7acb780143..0e9b634eeb 100755 --- a/examples/SPIN/test_problems/validation_langevin_precession/langevin.py +++ b/examples/SPIN/test_problems/validation_langevin_precession/langevin.py @@ -1,12 +1,8 @@ #!/usr/bin/env python3 -#Program fitting the exchange interaction -#Model curve: Bethe-Slater function import numpy as np, pylab, tkinter import matplotlib.pyplot as plt import mpmath as mp -# from scipy.optimize import curve_fit -# from decimal import * mub=5.78901e-5 # Bohr magneton (eV/T) kb=8.617333262145e-5 # Boltzman constant (eV/K) @@ -24,4 +20,3 @@ tf=20.0 for i in range (0,npoints): temp=ti+i*(tf-ti)/npoints print('%lf %lf %lf' % (temp,func(temp),-g*mub*Hz*func(temp))) - diff --git a/examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh b/examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh index 2427e20095..bcdd337903 100755 --- a/examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh +++ b/examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh @@ -20,7 +20,7 @@ do done # compute Langevin -python3 -m langevin.py > res_langevin.dat +python3 langevin.py > res_langevin.dat # plot results -python3 -m plot_precession.py res_lammps.dat res_langevin.dat +python3 plot_precession.py res_lammps.dat res_langevin.dat diff --git a/examples/SPIN/test_problems/validation_nve/Fe_Mishin2006.eam.alloy b/examples/SPIN/test_problems/validation_nve/Fe_Mishin2006.eam.alloy new file mode 100644 index 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-1.380623394721897e-09 + -5.650641971230870e-10 + -1.790372475752245e-10 + -3.511990521548007e-11 + -8.192061809269277e-13 + 0.000000000000000e+00 diff --git a/examples/SPIN/test_problems/validation_nve/in.spin.iron-nve b/examples/SPIN/test_problems/validation_nve/in.spin.iron-nve new file mode 100644 index 0000000000..f00fb1ec12 --- /dev/null +++ b/examples/SPIN/test_problems/validation_nve/in.spin.iron-nve @@ -0,0 +1,49 @@ +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +region box block 0.0 3.0 0.0 3.0 0.0 3.0 +create_box 1 box +create_atoms 1 box + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin/random 31 2.2 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.00 21 +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_tmag temp v_emag ke pe etotal +thermo 200 + +run 100000 diff --git a/examples/SPIN/test_problems/validation_nve/plot_nve.py b/examples/SPIN/test_problems/validation_nve/plot_nve.py new file mode 100755 index 0000000000..ffa7defaed --- /dev/null +++ b/examples/SPIN/test_problems/validation_nve/plot_nve.py @@ -0,0 +1,46 @@ +#!/usr/bin/env python3 + +import numpy as np, pylab, tkinter +import matplotlib.pyplot as plt +from scipy.optimize import curve_fit +from decimal import * +import sys, string, os + + +argv = sys.argv +if len(argv) != 3: + print("Syntax: ./plot_precession.py res_lammps.dat") + sys.exit() + +dirname = os.path.join(os.getcwd(), "Feb_07") +lammps_file = sys.argv[1] +llg_file = sys.argv[2] + +t,tmag,temp,e_mag,e_kin,e_pot,e_tot = np.loadtxt(lammps_file,skiprows=0, usecols=(1,2,3,4,5,6,7),unpack=True) + +fig = plt.figure(figsize=(8,8)) +ax1 = plt.subplot(3,1,1) +ax2 = plt.subplot(3,1,2) +ax3 = plt.subplot(3,1,3) + +ax1.plot(t, e_tot, 'k-', label='Total energy') +ax1.plot(t, e_pot, 'r-', label='Potential energy') +ax1.set_ylabel("E (eV)") +ax1.legend(loc=3) + +ax2.plot(t, e_kin, 'b-', label='Kinetic energy') +ax2.plot(t, e_mag, 'g-', label='Magnetic energy') +ax2.set_ylabel("E (eV)") +ax2.legend(loc=3) + +ax3.plot(t, temp, 'b--', label='Latt. temperature') +ax3.plot(t, tmag, 'r--', label='Spin temperature') +ax3.set_ylabel("T (K)") +ax3.legend(loc=3) + +plt.xlabel('Time (in ps)') +plt.legend() +plt.show() + +fig.savefig(os.path.join(os.getcwd(), "nve_spin_lattice.pdf"), bbox_inches="tight") +plt.close(fig) diff --git a/examples/SPIN/test_problems/validation_nve/run-test-nve.sh b/examples/SPIN/test_problems/validation_nve/run-test-nve.sh new file mode 100755 index 0000000000..441e7cf46d --- /dev/null +++ b/examples/SPIN/test_problems/validation_nve/run-test-nve.sh @@ -0,0 +1,16 @@ +#!/bin/bash + +# clean old res +rm res_*.dat + +# compute Lammps +./../../../../src/lmp_serial \ + -in in.spin.iron-nve +in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')" +en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')" +in="$(echo "$in+1" | bc -l)" +en="$(echo "$en-$in" | bc -l)" +tail -n +$in log.lammps | head -n $en > res_lammps.dat + +# plot results +python3 -m plot_nve.py res_lammps.dat res_llg.dat diff --git a/examples/SPIN/test_problems/validation_nve/test-spin-precession.in b/examples/SPIN/test_problems/validation_nve/test-spin-precession.in new file mode 100644 index 0000000000..0ca49364d2 --- /dev/null +++ b/examples/SPIN/test_problems/validation_nve/test-spin-precession.in @@ -0,0 +1,39 @@ +#LAMMPS in.run + +units metal +atom_style spin +atom_modify map array +boundary f f f + +read_data two_spins.data + +pair_style spin/exchange 3.1 +pair_coeff * * exchange 3.1 11.254 0.0 1.0 + +group bead type 1 + +variable H equal 0.0 +variable Kan equal 0.0 +variable Temperature equal 0.0 +variable RUN equal 30000 + +fix 1 all nve/spin lattice no +fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 +fix_modify 2 energy yes +fix 3 all langevin/spin ${Temperature} 0.01 12345 + +compute out_mag all spin +compute out_pe all pe + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] + +thermo_style custom step time v_magx v_magy v_magz v_emag pe etotal +thermo 10 + +timestep 0.0001 + +run ${RUN} diff --git a/examples/SPIN/test_problems/validation_nvt/Fe_Mishin2006.eam.alloy b/examples/SPIN/test_problems/validation_nvt/Fe_Mishin2006.eam.alloy new file mode 100644 index 0000000000..69231bb7ee --- /dev/null +++ b/examples/SPIN/test_problems/validation_nvt/Fe_Mishin2006.eam.alloy @@ -0,0 +1,15009 @@ +comment 1 +comment 2 +Converted by Ganga P Purja Pun using C++ code on Mon Nov 3 10:48:17 2014 +1 Fe +5001 2.400000000000000e-03 5001 1.134673400048920e-03 5.673367000244601e+00 +26 5.584700000000000e+01 2.855300000000000e+00 BCC + 0.000000000000000e+00 + -2.338738741480766e-02 + -4.628214468925276e-02 + -6.912258036387915e-02 + -9.175603963501618e-02 + -1.141497214000000e-01 + -1.363388222824136e-01 + -1.583226111166723e-01 + -1.800965752913192e-01 + -2.016645989796093e-01 + -2.230289901000000e-01 + -2.441907391820846e-01 + -2.651515164004249e-01 + -2.859130554412839e-01 + -3.064769176965011e-01 + -3.268446844000000e-01 + -3.470179531091855e-01 + -3.669982968636285e-01 + -3.867872784635140e-01 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-4.578544870958251e-08 + -3.233089380928512e-08 + -2.208448022054805e-08 + -1.449165750478591e-08 + -9.047683233008124e-09 + -5.303766739728543e-09 + -2.863504097386866e-09 + -1.380623394721897e-09 + -5.650641971230870e-10 + -1.790372475752245e-10 + -3.511990521548007e-11 + -8.192061809269277e-13 + 0.000000000000000e+00 diff --git a/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice new file mode 100644 index 0000000000..1d63f01d43 --- /dev/null +++ b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice @@ -0,0 +1,51 @@ +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +region box block 0.0 3.0 0.0 3.0 0.0 3.0 +create_box 1 box +create_atoms 1 box + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 0.0 0.0 1.0 +velocity all create 400 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.1 0.2171 1.841 +pair_coeff * * spin/neel neel 4.0 0.02 0.0 1.841 0.0 0.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin 200.0 200.0 10.0 48279 +fix 3 all langevin/spin 0.0 0.00001 321 +fix 4 all nve/spin lattice moving +timestep 0.001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_tmag temp v_emag ke pe etotal +thermo 200 + +run 200000 diff --git a/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin new file mode 100644 index 0000000000..435e877bdf --- /dev/null +++ b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin @@ -0,0 +1,49 @@ +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +region box block 0.0 3.0 0.0 3.0 0.0 3.0 +create_box 1 box +create_atoms 1 box + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 0.0 0.0 1.0 +velocity all create 0 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.1 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 200.0 0.1 321 +fix 3 all nve/spin lattice moving +timestep 0.001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_tmag temp v_emag ke pe etotal +thermo 200 + +run 200000 diff --git a/examples/SPIN/test_problems/validation_nvt/plot_nvt.py b/examples/SPIN/test_problems/validation_nvt/plot_nvt.py new file mode 100755 index 0000000000..06c48b4c28 --- /dev/null +++ b/examples/SPIN/test_problems/validation_nvt/plot_nvt.py @@ -0,0 +1,43 @@ +#!/usr/bin/env python3 + +import numpy as np, pylab, tkinter +import matplotlib.pyplot as plt +from scipy.optimize import curve_fit +from decimal import * +import sys, string, os + + +argv = sys.argv +if len(argv) != 3: + print("Syntax: ./plot_precession.py res_nvt_spin.dat res_nvt_lattice.dat") + sys.exit() + +dirname = os.path.join(os.getcwd(), "Feb_07") +nvtspin_file = sys.argv[1] +nvtlatt_file = sys.argv[2] + +ts,tmags,temps = np.loadtxt(nvtspin_file,skiprows=0, usecols=(1,2,3),unpack=True) +tl,tmagl,templ = np.loadtxt(nvtlatt_file,skiprows=0, usecols=(1,2,3),unpack=True) + +fig = plt.figure(figsize=(8,8)) +ax1 = plt.subplot(2,1,1) +ax2 = plt.subplot(2,1,2) + +ax1.plot(ts, tmags, 'r-', label='Spin temp. (thermostat)') +ax1.plot(ts, temps, 'g-', label='Lattice temp.') +ax1.set_yscale("log") +ax1.set_ylabel("T (K)") +ax1.legend(loc=3) + +ax2.plot(tl, tmagl, 'r-', label='Spin temp.') +ax2.plot(tl, templ, 'g-', label='Lattice temp. (thermostat)') +ax2.set_yscale("log") +ax2.set_ylabel("T (K)") +ax2.legend(loc=3) + +plt.xlabel('Time (in ps)') +plt.legend() +plt.show() + +fig.savefig(os.path.join(os.getcwd(), "nve_spin_lattice.pdf"), bbox_inches="tight") +plt.close(fig) diff --git a/examples/SPIN/test_problems/validation_nvt/run-test-nvt.sh b/examples/SPIN/test_problems/validation_nvt/run-test-nvt.sh new file mode 100755 index 0000000000..d3abbbe1a5 --- /dev/null +++ b/examples/SPIN/test_problems/validation_nvt/run-test-nvt.sh @@ -0,0 +1,23 @@ +#!/bin/bash + +# clean old res +rm res_*.dat + +# compute NVT Spin -> Lattice +./../../../../src/lmp_serial -in in.spin.nvt_spin +in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')" +en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')" +in="$(echo "$in+1" | bc -l)" +en="$(echo "$en-$in" | bc -l)" +tail -n +$in log.lammps | head -n $en > res_nvt_spin.dat + +# compute NVT Lattice -> Spin +./../../../../src/lmp_serial -in in.spin.nvt_lattice +in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')" +en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')" +in="$(echo "$in+1" | bc -l)" +en="$(echo "$en-$in" | bc -l)" +tail -n +$in log.lammps | head -n $en > res_nvt_lattice.dat + +# plot results +python3 plot_nvt.py res_nvt_spin.dat res_nvt_lattice.dat diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 9a759134b4..a7f5d01f44 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -48,7 +48,6 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : vector_flag = 1; size_vector = 6; extvector = 0; - // npairs = npairspin = 0; // initialize the magnetic interaction flags @@ -180,15 +179,11 @@ void ComputeSpin::compute_vector() mag[0] += sp[i][0]; mag[1] += sp[i][1]; mag[2] += sp[i][2]; - // magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); // update magnetic precession energies if (precession_spin_flag) { magenergy += lockprecessionspin->emag[i]; - // magenergy -= lockprecessionspin->compute_zeeman_energy(sp[i]); - // magenergy -= lockprecessionspin->compute_anisotropy_energy(sp[i]); - // magenergy -= lockprecessionspin->compute_cubic_energy(sp[i]); } // update magnetic pair interactions @@ -222,13 +217,13 @@ void ComputeSpin::compute_vector() magtot[2] *= scale; magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); spintemperature = hbar*tempnumtot; - spintemperature /= (2.0*kb*tempdenomtot); + // spintemperature /= (2.0*kb*tempdenomtot); + spintemperature /= (kb*tempdenomtot); vector[0] = magtot[0]; vector[1] = magtot[1]; vector[2] = magtot[2]; vector[3] = magtot[3]; - // vector[4] = magenergytot*hbar; vector[4] = magenergytot; vector[5] = spintemperature; diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index ffe3fc838c..9785c55ed6 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -155,8 +155,6 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lm FixPrecessionSpin::~FixPrecessionSpin() { delete [] magstr; - - // test emag list storing mag energies memory->destroy(emag); } @@ -217,7 +215,6 @@ void FixPrecessionSpin::init() if (varflag == CONSTANT) set_magneticprecession(); - // test emag list storing mag energies // init. size of energy stacking lists nlocal_max = atom->nlocal; @@ -263,8 +260,8 @@ void FixPrecessionSpin::post_force(int /* vflag */) const int nlocal = atom->nlocal; double spi[4], fmi[3], epreci; - // test emag list storing mag energies // checking size of emag + if (nlocal_max < nlocal) { // grow emag lists if necessary nlocal_max = nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); @@ -273,10 +270,7 @@ void FixPrecessionSpin::post_force(int /* vflag */) eflag = 0; eprec = 0.0; for (int i = 0; i < nlocal; i++) { - - // test emag list storing mag energies emag[i] = 0.0; - if (mask[i] & groupbit) { epreci = 0.0; spi[0] = sp[i][0]; diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index 7767864655..e13aa446c8 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -57,8 +57,9 @@ class FixPrecessionSpin : public Fix { void compute_cubic(double *, double *); double compute_cubic_energy(double *); - // test emag list storing mag energies - int nlocal_max; // max value of nlocal (for size of lists) + // storing magnetic energies + + int nlocal_max; // max nlocal (for list size) double *emag; // energy list protected: diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index 112f404bc0..04f10ae425 100644 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -99,7 +99,6 @@ void PairSpin::init_style() if (ifix >=0) lattice_flag = ((FixNVESpin *) modify->fix[ifix])->lattice_flag; - // test emag list storing mag energies // init. size of energy stacking lists nlocal_max = atom->nlocal; diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index c8292236a3..a9f3b37077 100644 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -32,8 +32,9 @@ friend class FixNVESpin; virtual void compute(int, int) {} virtual void compute_single_pair(int, double *) {} - // test emag list storing mag energies - int nlocal_max; // max value of nlocal (for size of lists) + // storing magnetic energies + + int nlocal_max; // max nlocal (for list size) double *emag; // energy list protected: diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index 6029f8bdbb..775d61236f 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -64,8 +64,6 @@ PairSpinDipoleCut::~PairSpinDipoleCut() memory->destroy(setflag); memory->destroy(cut_spin_long); memory->destroy(cutsq); - - // test emag list storing mag energies memory->destroy(emag); } } @@ -188,8 +186,8 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - // test emag list storing mag energies // checking size of emag + if (nlocal_max < nlocal) { // grow emag lists if necessary nlocal_max = nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); @@ -209,6 +207,7 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) spi[1] = sp[i][1]; spi[2] = sp[i][2]; spi[3] = sp[i][3]; + emag[i] = 0.0; itype = type[i]; for (jj = 0; jj < jnum; jj++) { @@ -262,7 +261,9 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) if (eflag) { if (rsq <= local_cut2) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= 0.5*hbar; + // evdwl *= 0.5*hbar; + evdwl *= hbar; + emag[i] += evdwl; } } else evdwl = 0.0; diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index 7856035159..eccd85bbfb 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -69,8 +69,6 @@ PairSpinDipoleLong::~PairSpinDipoleLong() memory->destroy(setflag); memory->destroy(cut_spin_long); memory->destroy(cutsq); - - // test emag list storing mag energies memory->destroy(emag); } } @@ -215,8 +213,8 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - // test emag list storing mag energies // checking size of emag + if (nlocal_max < nlocal) { // grow emag lists if necessary nlocal_max = nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); @@ -242,8 +240,6 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) spi[1] = sp[i][1]; spi[2] = sp[i][2]; spi[3] = sp[i][3]; - - // test emag list storing mag energies emag[i] = 0.0; for (jj = 0; jj < jnum; jj++) { @@ -309,7 +305,8 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) if (eflag) { if (rsq <= local_cut2) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= 0.5*hbar; + // evdwl *= 0.5*hbar; + evdwl *= hbar; emag[i] += evdwl; } } else evdwl = 0.0; diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 266bc05da4..6dcb7e73a1 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -53,8 +53,6 @@ PairSpinDmi::~PairSpinDmi() memory->destroy(vmech_dmy); memory->destroy(vmech_dmz); memory->destroy(cutsq); - - // test emag list storing mag energies memory->destroy(emag); } } @@ -194,8 +192,8 @@ void PairSpinDmi::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - // test emag list storing mag energies // checking size of emag + if (nlocal_max < nlocal) { // grow emag lists if necessary nlocal_max = nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); @@ -216,8 +214,6 @@ void PairSpinDmi::compute(int eflag, int vflag) spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; - - // test emag list storing mag energies emag[i] = 0.0; // loop on neighbors @@ -271,7 +267,8 @@ void PairSpinDmi::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= 0.5*hbar; + // evdwl *= 0.5*hbar; + evdwl *= hbar; emag[i] += evdwl; } else evdwl = 0.0; diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index d645515506..b314245615 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -50,8 +50,6 @@ PairSpinExchange::~PairSpinExchange() memory->destroy(J2); memory->destroy(J3); memory->destroy(cutsq); // to be implemented - - // test emag list storing mag energies memory->destroy(emag); } } @@ -179,9 +177,9 @@ void PairSpinExchange::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - // test emag list storing mag energies // checking size of emag - if (nlocal_max < nlocal) { // grow emag lists if necessary + + if (nlocal_max < nlocal) { // grow emag lists if necessary nlocal_max = nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); } @@ -201,8 +199,6 @@ void PairSpinExchange::compute(int eflag, int vflag) spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; - - // test emag list storing mag energies emag[i] = 0.0; // loop on neighbors @@ -255,12 +251,9 @@ void PairSpinExchange::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= 0.5*hbar; - // printf("test ex energy: %g \n",evdwl); - // evdwl = -0.5*compute_energy(i,j,rsq,spi,spj); - // printf("test ex energy: %g \n",evdwl); + // evdwl *= 0.5*hbar; + evdwl *= hbar; emag[i] += evdwl; - // evdwl *= hbar; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index ef91ab764a..2ecb3da75e 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -51,8 +51,6 @@ PairSpinMagelec::~PairSpinMagelec() memory->destroy(v_mey); memory->destroy(v_mez); memory->destroy(cutsq); // to be deteled - - // test emag list storing mag energies memory->destroy(emag); } } @@ -188,8 +186,8 @@ void PairSpinMagelec::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - // test emag list storing mag energies // checking size of emag + if (nlocal_max < nlocal) { // grow emag lists if necessary nlocal_max = nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); @@ -210,8 +208,6 @@ void PairSpinMagelec::compute(int eflag, int vflag) spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; - - // test emag list storing mag energies emag[i] = 0.0; // loop on neighbors @@ -264,7 +260,8 @@ void PairSpinMagelec::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= 0.5*hbar; + // evdwl *= 0.5*hbar; + evdwl *= hbar; emag[i] += evdwl; } else evdwl = 0.0; diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index e158906b75..5b64d59fa3 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -54,8 +54,6 @@ PairSpinNeel::~PairSpinNeel() memory->destroy(q2); memory->destroy(q3); memory->destroy(cutsq); // to be deleted - - // test emag list storing mag energies memory->destroy(emag); } } @@ -193,8 +191,8 @@ void PairSpinNeel::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - // test emag list storing mag energies // checking size of emag + if (nlocal_max < nlocal) { // grow emag lists if necessary nlocal_max = nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); @@ -215,8 +213,6 @@ void PairSpinNeel::compute(int eflag, int vflag) spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; - - // test emag list storing mag energies emag[i] = 0.0; // loop on neighbors @@ -272,9 +268,9 @@ void PairSpinNeel::compute(int eflag, int vflag) } if (eflag) { - // evdwl = (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl = compute_neel_energy(i,j,rsq,eij,spi,spj); - evdwl *= 0.5*hbar; + // evdwl *= 0.5*hbar; + evdwl *= hbar; emag[i] += evdwl; } else evdwl = 0.0; diff --git a/src/min.cpp b/src/min.cpp index f8ed11375c..11d2812804 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -902,13 +902,13 @@ double Min::fnorm_inf() double local_norm_inf = 0.0; for (i = 0; i < nvec; i++) - local_norm_inf = MAX(fabs(fvec[i]),local_norm_inf); + local_norm_inf = MAX(fvec[i]*fvec[i],local_norm_inf); if (nextra_atom) { for (int m = 0; m < nextra_atom; m++) { fatom = fextra_atom[m]; n = extra_nlen[m]; for (i = 0; i < n; i++) - local_norm_inf = MAX(fabs(fatom[i]),local_norm_inf); + local_norm_inf = MAX(fatom[i]*fatom[i],local_norm_inf); } } @@ -917,7 +917,7 @@ double Min::fnorm_inf() if (nextra_global) for (i = 0; i < nextra_global; i++) - norm_inf = MAX(fabs(fextra[i]),norm_inf); + norm_inf = MAX(fextra[i]*fextra[i],norm_inf); return norm_inf; } -- GitLab From 547d29d0307e3874c63de61a111e96eae1c2ea13 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 30 Mar 2020 08:55:54 -0600 Subject: [PATCH 027/235] Commit2 JT 300320 - regenerated all spin examples --- examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 | 167 ------------- examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 | 167 ------------- examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 | 127 ++++++++++ examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 | 127 ++++++++++ .../log.19Nov19.spin.cobalt_fcc.g++.1 | 142 ------------ .../log.19Nov19.spin.cobalt_fcc.g++.4 | 142 ------------ .../log.30Mar20.spin.cobalt_fcc.g++.1 | 140 +++++++++++ .../log.30Mar20.spin.cobalt_fcc.g++.4 | 140 +++++++++++ .../log.19Nov19.spin.cobalt_hcp.g++.1 | 219 ------------------ .../log.19Nov19.spin.cobalt_hcp.g++.4 | 219 ------------------ .../log.30Mar20.spin.cobalt_hcp.g++.1 | 138 +++++++++++ .../log.30Mar20.spin.cobalt_hcp.g++.4 | 138 +++++++++++ ...=> log.30Mar20.spin.iron_dipole_cut.g++.1} | 24 +- ...=> log.30Mar20.spin.iron_dipole_cut.g++.4} | 26 +-- ... log.30Mar20.spin.iron_dipole_ewald.g++.1} | 32 +-- ... log.30Mar20.spin.iron_dipole_ewald.g++.4} | 32 +-- ...> log.30Mar20.spin.iron_dipole_pppm.g++.1} | 28 +-- ...> log.30Mar20.spin.iron_dipole_pppm.g++.4} | 26 +-- .../SPIN/iron/log.19Nov19.spin.iron.g++.1 | 136 ----------- .../SPIN/iron/log.30Mar20.spin.iron.g++.1 | 137 +++++++++++ ...iron.g++.4 => log.30Mar20.spin.iron.g++.4} | 67 +++--- ...++.1 => log.30Mar20.spin.iron_cubic.g++.1} | 64 ++--- ...++.4 => log.30Mar20.spin.iron_cubic.g++.4} | 22 +- ...el.g++.1 => log.30Mar20.spin.nickel.g++.1} | 69 +++--- ...el.g++.4 => log.30Mar20.spin.nickel.g++.4} | 71 +++--- ....1 => log.30Mar20.spin.nickel_cubic.g++.1} | 68 +++--- ....4 => log.30Mar20.spin.nickel_cubic.g++.4} | 70 +++--- ...g++.1 => log.30Mar20.spin.read_data.g++.1} | 51 ++-- ...g++.4 => log.30Mar20.spin.read_data.g++.4} | 47 ++-- ...t.g++.1 => log.30Mar20.spin.restart.g++.1} | 49 ++-- ...t.g++.4 => log.30Mar20.spin.restart.g++.4} | 47 ++-- ...1 => log.30Mar20.spin.write_restart.g++.1} | 49 ++-- ...4 => log.30Mar20.spin.write_restart.g++.4} | 49 ++-- .../read_restart/restart_hcp_cobalt.equil | Bin 0 -> 60893 bytes ....g++.1 => log.30Mar20.spin.setforce.g++.1} | 48 ++-- ....g++.4 => log.30Mar20.spin.setforce.g++.4} | 52 ++--- ...n.g++.1 => log.30Mar20.spin.bfo_min.g++.1} | 72 +++--- ...n.g++.4 => log.30Mar20.spin.bfo_min.g++.4} | 68 +++--- ...++.1 => log.30Mar20.spin.bfo_min_cg.g++.1} | 48 ++-- ...++.4 => log.30Mar20.spin.bfo_min_cg.g++.4} | 52 ++--- ...1 => log.30Mar20.spin.bfo_min_lbfgs.g++.1} | 51 ++-- ...4 => log.30Mar20.spin.bfo_min_lbfgs.g++.4} | 48 ++-- ....g++.1 => log.30Mar20.spin.iron_min.g++.1} | 48 ++-- ....g++.4 => log.30Mar20.spin.iron_min.g++.4} | 46 ++-- 44 files changed, 1650 insertions(+), 1913 deletions(-) delete mode 100644 examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 delete mode 100644 examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 create mode 100644 examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 create mode 100644 examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 delete mode 100644 examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 delete mode 100644 examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 create mode 100644 examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 create mode 100644 examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 delete mode 100644 examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 delete mode 100644 examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 create mode 100644 examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 create mode 100644 examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4 rename examples/SPIN/dipole_spin/{log.19Nov19.spin.iron_dipole_cut.g++.1 => log.30Mar20.spin.iron_dipole_cut.g++.1} (83%) rename examples/SPIN/dipole_spin/{log.19Nov19.spin.iron_dipole_cut.g++.4 => log.30Mar20.spin.iron_dipole_cut.g++.4} (82%) rename examples/SPIN/dipole_spin/{log.19Nov19.spin.iron_dipole_ewald.g++.1 => log.30Mar20.spin.iron_dipole_ewald.g++.1} (80%) rename examples/SPIN/dipole_spin/{log.19Nov19.spin.iron_dipole_ewald.g++.4 => log.30Mar20.spin.iron_dipole_ewald.g++.4} (80%) rename examples/SPIN/dipole_spin/{log.19Nov19.spin.iron_dipole_pppm.g++.1 => log.30Mar20.spin.iron_dipole_pppm.g++.1} (82%) rename examples/SPIN/dipole_spin/{log.19Nov19.spin.iron_dipole_pppm.g++.4 => log.30Mar20.spin.iron_dipole_pppm.g++.4} (83%) delete mode 100644 examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 create mode 100644 examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 rename examples/SPIN/iron/{log.19Nov19.spin.iron.g++.4 => log.30Mar20.spin.iron.g++.4} (68%) rename examples/SPIN/iron/{log.19Nov19.spin.iron_cubic.g++.1 => log.30Mar20.spin.iron_cubic.g++.1} (70%) rename examples/SPIN/iron/{log.19Nov19.spin.iron_cubic.g++.4 => log.30Mar20.spin.iron_cubic.g++.4} (90%) rename examples/SPIN/nickel/{log.19Nov19.spin.nickel.g++.1 => log.30Mar20.spin.nickel.g++.1} (52%) rename examples/SPIN/nickel/{log.19Nov19.spin.nickel.g++.4 => log.30Mar20.spin.nickel.g++.4} (51%) rename examples/SPIN/nickel/{log.19Nov19.spin.nickel_cubic.g++.1 => log.30Mar20.spin.nickel_cubic.g++.1} (51%) rename examples/SPIN/nickel/{log.19Nov19.spin.nickel_cubic.g++.4 => log.30Mar20.spin.nickel_cubic.g++.4} (50%) rename examples/SPIN/read_restart/{log.19Nov19.spin.read_data.g++.1 => log.30Mar20.spin.read_data.g++.1} (51%) rename examples/SPIN/read_restart/{log.19Nov19.spin.read_data.g++.4 => log.30Mar20.spin.read_data.g++.4} (52%) rename examples/SPIN/read_restart/{log.19Nov19.spin.restart.g++.1 => log.30Mar20.spin.restart.g++.1} (54%) rename examples/SPIN/read_restart/{log.19Nov19.spin.restart.g++.4 => log.30Mar20.spin.restart.g++.4} (54%) rename examples/SPIN/read_restart/{log.19Nov19.spin.write_restart.g++.1 => log.30Mar20.spin.write_restart.g++.1} (61%) rename examples/SPIN/read_restart/{log.19Nov19.spin.write_restart.g++.4 => log.30Mar20.spin.write_restart.g++.4} (61%) create mode 100644 examples/SPIN/read_restart/restart_hcp_cobalt.equil rename examples/SPIN/setforce_spin/{log.19Nov19.spin.setforce.g++.1 => log.30Mar20.spin.setforce.g++.1} (69%) rename examples/SPIN/setforce_spin/{log.19Nov19.spin.setforce.g++.4 => log.30Mar20.spin.setforce.g++.4} (58%) rename examples/SPIN/spinmin/{log.19Nov19.spin.bfo_min.g++.1 => log.30Mar20.spin.bfo_min.g++.1} (51%) rename examples/SPIN/spinmin/{log.19Nov19.spin.bfo_min.g++.4 => log.30Mar20.spin.bfo_min.g++.4} (52%) rename examples/SPIN/spinmin/{log.19Nov19.spin.bfo_min_cg.g++.1 => log.30Mar20.spin.bfo_min_cg.g++.1} (65%) rename examples/SPIN/spinmin/{log.19Nov19.spin.bfo_min_cg.g++.4 => log.30Mar20.spin.bfo_min_cg.g++.4} (64%) rename examples/SPIN/spinmin/{log.19Nov19.spin.bfo_min_lbfgs.g++.1 => log.30Mar20.spin.bfo_min_lbfgs.g++.1} (65%) rename examples/SPIN/spinmin/{log.19Nov19.spin.bfo_min_lbfgs.g++.4 => log.30Mar20.spin.bfo_min_lbfgs.g++.4} (68%) rename examples/SPIN/spinmin/{log.19Nov19.spin.iron_min.g++.1 => log.30Mar20.spin.iron_min.g++.1} (73%) rename examples/SPIN/spinmin/{log.19Nov19.spin.iron_min.g++.4 => log.30Mar20.spin.iron_min.g++.4} (76%) diff --git a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 deleted file mode 100644 index b14210e9d0..0000000000 --- a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 +++ /dev/null @@ -1,167 +0,0 @@ -LAMMPS (30 Oct 2019) -# layer sc iron atoms (in the [001] plane) in bismuth oxide - -units metal -atom_style spin -dimension 3 -boundary p p f - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice sc 3.96 -Lattice spacing in x,y,z = 3.96 3.96 3.96 -region box block 0.0 34.0 0.0 34.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 5780 atoms - create_atoms CPU = 0.00226784 secs - -# setting mass, mag. moments, and interactions for bfo - -mass 1 1.0 -set group all spin/random 11 2.50 - 5780 settings made for spin/random - -#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 -pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 -pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 -pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 -pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.1 21 -fix 3 all nve/spin lattice frozen - -timestep 0.0002 - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -#thermo_style custom step time v_magnorm v_emag temp etotal -thermo_style custom step time v_magnorm pe ke v_emag temp etotal -thermo 10 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 500 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.1 - ghost atom cutoff = 6.1 - binsize = 3.05, bins = 45 45 7 - 3 neighbor lists, perpetual/occasional/extra = 3 0 0 - (1) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair spin/magelec, perpetual, copy from (1) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (3) pair spin/dmi, perpetual, copy from (1) - attributes: full, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes -Step Time v_magnorm PotEng KinEng v_emag Temp TotEng - 0 0 0.010071723 -0.059343109 0 -0.13132609 0 -0.059343109 - 10 0.002 0.01003044 -0.18537022 0 -0.38338861 0 -0.18537022 - 20 0.004 0.0099890716 -0.31121926 0 -0.63509581 0 -0.31121926 - 30 0.006 0.0099475919 -0.43689013 0 -0.88644739 0 -0.43689013 - 40 0.008 0.0099059782 -0.5623833 0 -1.1374442 0 -0.5623833 - 50 0.01 0.0098642085 -0.68769978 0 -1.388088 0 -0.68769978 - 60 0.012 0.0098222618 -0.81284106 0 -1.6383818 0 -0.81284106 - 70 0.014 0.0097801186 -0.93780907 0 -1.8883294 0 -0.93780907 - 80 0.016 0.0097377603 -1.0626062 0 -2.1379352 0 -1.0626062 - 90 0.018 0.0096951693 -1.187235 0 -2.3872045 0 -1.187235 - 100 0.02 0.0096523288 -1.3116986 0 -2.6361432 0 -1.3116986 - 110 0.022 0.0096092227 -1.4360002 0 -2.8847577 0 -1.4360002 - 120 0.024 0.009565836 -1.5601431 0 -3.1330547 0 -1.5601431 - 130 0.026 0.0095221542 -1.6841309 0 -3.3810411 0 -1.6841309 - 140 0.028 0.0094781635 -1.8079673 0 -3.6287241 0 -1.8079673 - 150 0.03 0.0094338509 -1.9316557 0 -3.8761109 0 -1.9316557 - 160 0.032 0.0093892044 -2.0551997 0 -4.1232085 0 -2.0551997 - 170 0.034 0.0093442126 -2.178603 0 -4.370024 0 -2.178603 - 180 0.036 0.0092988654 -2.3018687 0 -4.6165639 0 -2.3018687 - 190 0.038 0.0092531537 -2.4250002 0 -4.8628348 0 -2.4250002 - 200 0.04 0.0092070698 -2.5480003 0 -5.1088426 0 -2.5480003 - 210 0.042 0.0091606073 -2.670872 0 -5.3545929 0 -2.670872 - 220 0.044 0.0091137617 -2.7936178 0 -5.6000909 0 -2.7936178 - 230 0.046 0.0090665298 -2.9162399 0 -5.8453412 0 -2.9162399 - 240 0.048 0.0090189108 -3.0387405 0 -6.0903478 0 -3.0387405 - 250 0.05 0.0089709056 -3.1611214 0 -6.3351146 0 -3.1611214 - 260 0.052 0.0089225173 -3.2833841 0 -6.5796445 0 -3.2833841 - 270 0.054 0.0088737511 -3.4055299 0 -6.8239403 0 -3.4055299 - 280 0.056 0.0088246147 -3.52756 0 -7.0680043 0 -3.52756 - 290 0.058 0.0087751176 -3.6494754 0 -7.3118383 0 -3.6494754 - 300 0.06 0.008725272 -3.7712768 0 -7.5554438 0 -3.7712768 - 310 0.062 0.0086750916 -3.8929648 0 -7.7988222 0 -3.8929648 - 320 0.064 0.0086245927 -4.0145399 0 -8.0419744 0 -4.0145399 - 330 0.066 0.0085737928 -4.1360026 0 -8.2849013 0 -4.1360026 - 340 0.068 0.0085227116 -4.2573532 0 -8.5276035 0 -4.2573532 - 350 0.07 0.0084713698 -4.378592 0 -8.7700818 0 -4.378592 - 360 0.072 0.0084197895 -4.4997194 0 -9.0123367 0 -4.4997194 - 370 0.074 0.0083679936 -4.6207358 0 -9.2543688 0 -4.6207358 - 380 0.076 0.0083160058 -4.7416414 0 -9.496179 0 -4.7416414 - 390 0.078 0.0082638503 -4.8624367 0 -9.7377681 0 -4.8624367 - 400 0.08 0.0082115512 -4.9831222 0 -9.9791371 0 -4.9831222 - 410 0.082 0.0081591329 -5.1036986 0 -10.220287 0 -5.1036986 - 420 0.084 0.0081066195 -5.2241665 0 -10.46122 0 -5.2241665 - 430 0.086 0.0080540347 -5.3445267 0 -10.701936 0 -5.3445267 - 440 0.088 0.008001402 -5.4647802 0 -10.942439 0 -5.4647802 - 450 0.09 0.0079487439 -5.5849281 0 -11.18273 0 -5.5849281 - 460 0.092 0.0078960829 -5.7049716 0 -11.422811 0 -5.7049716 - 470 0.094 0.0078434404 -5.824912 0 -11.662686 0 -5.824912 - 480 0.096 0.0077908378 -5.9447508 0 -11.902357 0 -5.9447508 - 490 0.098 0.0077382955 -6.0644896 0 -12.141828 0 -6.0644896 - 500 0.1 0.0076858338 -6.1841301 0 -12.381101 0 -6.1841301 -Loop time of 13.543 on 1 procs for 500 steps with 5780 atoms - -Performance: 0.638 ns/day, 37.619 hours/ns, 36.919 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.8138 | 3.8138 | 3.8138 | 0.0 | 28.16 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.011875 | 0.011875 | 0.011875 | 0.0 | 0.09 -Output | 0.049726 | 0.049726 | 0.049726 | 0.0 | 0.37 -Modify | 9.655 | 9.655 | 9.655 | 0.0 | 71.29 -Other | | 0.01262 | | | 0.09 - -Nlocal: 5780 ave 5780 max 5780 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1065 ave 1065 max 1065 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 92480 ave 92480 max 92480 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 92480 -Ave neighs/atom = 16 -Neighbor list builds = 0 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:13 diff --git a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 deleted file mode 100644 index 8c701c93c1..0000000000 --- a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 +++ /dev/null @@ -1,167 +0,0 @@ -LAMMPS (30 Oct 2019) -# layer sc iron atoms (in the [001] plane) in bismuth oxide - -units metal -atom_style spin -dimension 3 -boundary p p f - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice sc 3.96 -Lattice spacing in x,y,z = 3.96 3.96 3.96 -region box block 0.0 34.0 0.0 34.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 5780 atoms - create_atoms CPU = 0.00149798 secs - -# setting mass, mag. moments, and interactions for bfo - -mass 1 1.0 -set group all spin/random 11 2.50 - 5780 settings made for spin/random - -#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 -pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 -pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 -pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 -pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.1 21 -fix 3 all nve/spin lattice frozen - -timestep 0.0002 - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -#thermo_style custom step time v_magnorm v_emag temp etotal -thermo_style custom step time v_magnorm pe ke v_emag temp etotal -thermo 10 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 500 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.1 - ghost atom cutoff = 6.1 - binsize = 3.05, bins = 45 45 7 - 3 neighbor lists, perpetual/occasional/extra = 3 0 0 - (1) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair spin/magelec, perpetual, copy from (1) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (3) pair spin/dmi, perpetual, copy from (1) - attributes: full, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes -Step Time v_magnorm PotEng KinEng v_emag Temp TotEng - 0 0 0.010071723 -0.11868622 0 -0.12966919 0 -0.11868622 - 10 0.002 0.010030399 -0.37068593 0 -0.38171598 0 -0.37068593 - 20 0.004 0.0099889925 -0.6223216 0 -0.6334048 0 -0.6223216 - 30 0.006 0.0099474775 -0.87359359 0 -0.8847354 0 -0.87359359 - 40 0.008 0.0099058307 -1.1245034 0 -1.1357086 0 -1.1245034 - 50 0.01 0.0098640297 -1.3750538 0 -1.3863265 0 -1.3750538 - 60 0.012 0.0098220535 -1.6252482 0 -1.6365919 0 -1.6252482 - 70 0.014 0.0097798823 -1.8750914 0 -1.8865086 0 -1.8750914 - 80 0.016 0.0097374973 -2.1245886 0 -2.1360814 0 -2.1245886 - 90 0.018 0.0096948808 -2.3737458 0 -2.3853155 0 -2.3737458 - 100 0.02 0.0096520159 -2.6225698 0 -2.6342168 0 -2.6225698 - 110 0.022 0.0096088866 -2.8710677 0 -2.8827919 0 -2.8710677 - 120 0.024 0.0095654776 -3.1192469 0 -3.1310475 0 -3.1192469 - 130 0.026 0.0095217746 -3.367115 0 -3.3789906 0 -3.367115 - 140 0.028 0.0094777638 -3.61468 0 -3.6266285 0 -3.61468 - 150 0.03 0.0094334323 -3.8619496 0 -3.8739683 0 -3.8619496 - 160 0.032 0.0093887679 -4.1089316 0 -4.1210173 0 -4.1089316 - 170 0.034 0.0093437596 -4.3556335 0 -4.3677824 0 -4.3556335 - 180 0.036 0.0092983972 -4.6020625 0 -4.6142704 0 -4.6020625 - 190 0.038 0.0092526717 -4.8482255 0 -4.8604877 0 -4.8482255 - 200 0.04 0.0092065755 -5.0941291 0 -5.1064403 0 -5.0941291 - 210 0.042 0.0091601024 -5.3397792 0 -5.3521339 0 -5.3397792 - 220 0.044 0.0091132478 -5.5851813 0 -5.5975736 0 -5.5851813 - 230 0.046 0.0090660089 -5.8303404 0 -5.842764 0 -5.8303404 - 240 0.048 0.0090183847 -6.0752609 0 -6.0877092 0 -6.0752609 - 250 0.05 0.0089703764 -6.3199467 0 -6.3324129 0 -6.3199467 - 260 0.052 0.0089219873 -6.5644011 0 -6.5768782 0 -6.5644011 - 270 0.054 0.0088732228 -6.808627 0 -6.8211078 0 -6.808627 - 280 0.056 0.0088240906 -7.0526266 0 -7.0651038 0 -7.0526266 - 290 0.058 0.0087746006 -7.296402 0 -7.3088682 0 -7.296402 - 300 0.06 0.0087247648 -7.5399545 0 -7.5524024 0 -7.5399545 - 310 0.062 0.0086745976 -7.7832854 0 -7.7957077 0 -7.7832854 - 320 0.064 0.0086241149 -8.0263956 0 -8.038785 0 -8.0263956 - 330 0.066 0.008573335 -8.2692858 0 -8.281635 0 -8.2692858 - 340 0.068 0.0085222772 -8.5119564 0 -8.5242586 0 -8.5119564 - 350 0.07 0.0084709627 -8.7544078 0 -8.7666562 0 -8.7544078 - 360 0.072 0.0084194136 -8.9966403 0 -9.0088285 0 -8.9966403 - 370 0.074 0.008367653 -9.2386543 0 -9.2507761 0 -9.2386543 - 380 0.076 0.0083157046 -9.4804501 0 -9.4924997 0 -9.4804501 - 390 0.078 0.0082635925 -9.7220281 0 -9.7340001 0 -9.7220281 - 400 0.08 0.0082113412 -9.9633888 0 -9.9752784 0 -9.9633888 - 410 0.082 0.0081589747 -10.204533 0 -10.216336 0 -10.204533 - 420 0.084 0.0081065173 -10.445462 0 -10.457173 0 -10.445462 - 430 0.086 0.0080539925 -10.686176 0 -10.697793 0 -10.686176 - 440 0.088 0.0080014235 -10.926676 0 -10.938197 0 -10.926676 - 450 0.09 0.0079488329 -11.166966 0 -11.178387 0 -11.166966 - 460 0.092 0.0078962427 -11.407045 0 -11.418366 0 -11.407045 - 470 0.094 0.0078436743 -11.646917 0 -11.658136 0 -11.646917 - 480 0.096 0.0077911486 -11.886583 0 -11.8977 0 -11.886583 - 490 0.098 0.007738686 -12.126047 0 -12.137063 0 -12.126047 - 500 0.1 0.0076863062 -12.365311 0 -12.376226 0 -12.365311 -Loop time of 3.94852 on 4 procs for 500 steps with 5780 atoms - -Performance: 2.188 ns/day, 10.968 hours/ns, 126.630 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.97416 | 0.98668 | 1.0022 | 1.0 | 24.99 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.032618 | 0.04948 | 0.062614 | 5.0 | 1.25 -Output | 0.014166 | 0.014229 | 0.014374 | 0.1 | 0.36 -Modify | 2.8947 | 2.8957 | 2.8965 | 0.0 | 73.34 -Other | | 0.002385 | | | 0.06 - -Nlocal: 1445 ave 1445 max 1445 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 555 ave 555 max 555 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 23120 ave 23120 max 23120 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 92480 -Ave neighs/atom = 16 -Neighbor list builds = 0 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 b/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 new file mode 100644 index 0000000000..f80e8d93fd --- /dev/null +++ b/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 @@ -0,0 +1,127 @@ +LAMMPS (18 Feb 2020) +# layer sc iron atoms (in the [001] plane) in bismuth oxide + +units metal +atom_style spin +dimension 3 +boundary p p f + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +Lattice spacing in x,y,z = 3.96 3.96 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 5780 atoms + create_atoms CPU = 0.00285411 secs + +# setting mass, mag. moments, and interactions for bfo + +mass 1 1.0 +set group all spin/random 11 2.50 + 5780 settings made for spin/random + +#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 0.00033 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.1 21 +fix 3 all nve/spin lattice frozen + +timestep 0.0002 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 500 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.1 + ghost atom cutoff = 6.1 + binsize = 3.05, bins = 45 45 7 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/magelec, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (3) pair spin/dmi, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes +Step Time v_magnorm PotEng v_emag Temp TotEng + 0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967 + 50 0.01 0.0098309931 -2.0051482 -2.0051482 0 -2.0051482 + 100 0.02 0.0095903925 -3.2508773 -3.2508773 0 -3.2508773 + 150 0.03 0.0093489139 -4.4890121 -4.4890121 0 -4.4890121 + 200 0.04 0.0091051407 -5.7205892 -5.7205892 0 -5.7205892 + 250 0.05 0.0088575394 -6.9463058 -6.9463058 0 -6.9463058 + 300 0.06 0.0086053184 -8.166564 -8.166564 0 -8.166564 + 350 0.07 0.0083490959 -9.3816392 -9.3816392 0 -9.3816392 + 400 0.08 0.0080907742 -10.591802 -10.591802 0 -10.591802 + 450 0.09 0.0078327124 -11.797322 -11.797322 0 -11.797322 + 500 0.1 0.0075768488 -12.998416 -12.998416 0 -12.998416 +Loop time of 13.6445 on 1 procs for 500 steps with 5780 atoms + +Performance: 0.633 ns/day, 37.901 hours/ns, 36.645 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.7965 | 3.7965 | 3.7965 | 0.0 | 27.82 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 0.09 +Output | 0.049061 | 0.049061 | 0.049061 | 0.0 | 0.36 +Modify | 9.7741 | 9.7741 | 9.7741 | 0.0 | 71.63 +Other | | 0.01323 | | | 0.10 + +Nlocal: 5780 ave 5780 max 5780 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1065 ave 1065 max 1065 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 92480 ave 92480 max 92480 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 92480 +Ave neighs/atom = 16 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:13 diff --git a/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 b/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 new file mode 100644 index 0000000000..d66ddd50d0 --- /dev/null +++ b/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 @@ -0,0 +1,127 @@ +LAMMPS (18 Feb 2020) +# layer sc iron atoms (in the [001] plane) in bismuth oxide + +units metal +atom_style spin +dimension 3 +boundary p p f + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +Lattice spacing in x,y,z = 3.96 3.96 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 5780 atoms + create_atoms CPU = 0.00101209 secs + +# setting mass, mag. moments, and interactions for bfo + +mass 1 1.0 +set group all spin/random 11 2.50 + 5780 settings made for spin/random + +#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 0.00033 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.1 21 +fix 3 all nve/spin lattice frozen + +timestep 0.0002 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 500 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.1 + ghost atom cutoff = 6.1 + binsize = 3.05, bins = 45 45 7 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/magelec, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (3) pair spin/dmi, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes +Step Time v_magnorm PotEng v_emag Temp TotEng + 0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967 + 50 0.01 0.009830993 -2.0051482 -2.0051482 0 -2.0051482 + 100 0.02 0.0095903924 -3.2508773 -3.2508773 0 -3.2508773 + 150 0.03 0.0093489138 -4.4890121 -4.4890121 0 -4.4890121 + 200 0.04 0.0091051405 -5.7205892 -5.7205892 0 -5.7205892 + 250 0.05 0.0088575392 -6.9463058 -6.9463058 0 -6.9463058 + 300 0.06 0.0086053183 -8.166564 -8.166564 0 -8.166564 + 350 0.07 0.0083490958 -9.3816392 -9.3816392 0 -9.3816392 + 400 0.08 0.008090774 -10.591802 -10.591802 0 -10.591802 + 450 0.09 0.0078327123 -11.797322 -11.797322 0 -11.797322 + 500 0.1 0.0075768487 -12.998416 -12.998416 0 -12.998416 +Loop time of 3.88882 on 4 procs for 500 steps with 5780 atoms + +Performance: 2.222 ns/day, 10.802 hours/ns, 128.574 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.94501 | 0.96064 | 0.98328 | 1.7 | 24.70 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.025942 | 0.051198 | 0.068365 | 7.9 | 1.32 +Output | 0.01292 | 0.012939 | 0.012979 | 0.0 | 0.33 +Modify | 2.8601 | 2.8619 | 2.8649 | 0.1 | 73.59 +Other | | 0.002178 | | | 0.06 + +Nlocal: 1445 ave 1445 max 1445 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 555 ave 555 max 555 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 23120 ave 23120 max 23120 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 92480 +Ave neighs/atom = 16 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 deleted file mode 100644 index 06774d0858..0000000000 --- a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (30 Oct 2019) -# fcc cobalt in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice fcc 3.54 -Lattice spacing in x,y,z = 3.54 3.54 3.54 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000470161 secs - -# setting mass, mag. moments, and interactions for fcc cobalt - -mass 1 58.93 - -#set group all spin/random 31 1.72 -set group all spin 1.72 0.0 0.0 1.0 - 500 settings made for spin -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 -fix_modify 1 energy yes - -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -thermo_style custom f_1 - -variable magx equal c_out_mag[1] -variable magy equal c_out_mag[2] -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal -thermo 50 - -# compute outsp all property/atom spx spy spz sp fmx fmy fmz -# dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.59954 - ghost atom cutoff = 6.59954 - binsize = 3.29977, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes -Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng - 0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2278.6175 - 50 0.005 -0.099570972 0 0 1 -188.09048 95.094679 -2278.6175 - 100 0.01 -0.099570972 0 0 1 -188.09007 81.578321 -2278.6177 - 150 0.015 -0.099570972 0 0 1 -188.08848 62.802727 -2278.6185 - 200 0.02 -0.099570972 0 0 1 -188.08487 43.35108 -2278.6203 - 250 0.025 -0.099570972 0 0 1 -188.07877 27.749821 -2278.6233 - 300 0.03 -0.099570972 0 0 1 -188.07054 19.149389 -2278.6274 - 350 0.035 -0.099570972 0 0 1 -188.06135 18.453387 -2278.632 - 400 0.04 -0.099570972 0 0 1 -188.053 24.249423 -2278.6362 - 450 0.045 -0.099570972 0 0 1 -188.04742 33.548008 -2278.639 - 500 0.05 -0.099570972 0 0 1 -188.04604 42.973172 -2278.6397 - 550 0.055 -0.099570972 0 0 1 -188.04935 49.902539 -2278.638 - 600 0.06 -0.099570972 0 0 1 -188.0567 53.166772 -2278.6344 - 650 0.065 -0.099570972 0 0 1 -188.06642 53.153416 -2278.6295 - 700 0.07 -0.099570972 0 0 1 -188.07628 51.377187 -2278.6246 - 750 0.075 -0.099570972 0 0 1 -188.08415 49.725449 -2278.6206 - 800 0.08 -0.099570972 0 0 1 -188.08857 49.663576 -2278.6184 - 850 0.085 -0.099570972 0 0 1 -188.0891 51.681567 -2278.6182 - 900 0.09 -0.099570972 0 0 1 -188.08636 55.166554 -2278.6195 - 950 0.095 -0.099570972 0 0 1 -188.08174 58.718232 -2278.6218 - 1000 0.1 -0.099570972 0 0 1 -188.0769 60.75567 -2278.6243 -Loop time of 4.6196 on 1 procs for 1000 steps with 500 atoms - -Performance: 1.870 ns/day, 12.832 hours/ns, 216.469 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.3116 | 2.3116 | 2.3116 | 0.0 | 50.04 -Neigh | 0.011227 | 0.011227 | 0.011227 | 0.0 | 0.24 -Comm | 0.032837 | 0.032837 | 0.032837 | 0.0 | 0.71 -Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01 -Modify | 2.2584 | 2.2584 | 2.2584 | 0.0 | 48.89 -Other | | 0.005152 | | | 0.11 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1956 ave 1956 max 1956 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 24065 ave 24065 max 24065 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 48130 ave 48130 max 48130 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 48130 -Ave neighs/atom = 96.26 -Neighbor list builds = 6 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:04 diff --git a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 deleted file mode 100644 index 331ed60315..0000000000 --- a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (30 Oct 2019) -# fcc cobalt in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice fcc 3.54 -Lattice spacing in x,y,z = 3.54 3.54 3.54 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000808001 secs - -# setting mass, mag. moments, and interactions for fcc cobalt - -mass 1 58.93 - -#set group all spin/random 31 1.72 -set group all spin 1.72 0.0 0.0 1.0 - 500 settings made for spin -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 -fix_modify 1 energy yes - -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -thermo_style custom f_1 - -variable magx equal c_out_mag[1] -variable magy equal c_out_mag[2] -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal -thermo 50 - -# compute outsp all property/atom spx spy spz sp fmx fmy fmz -# dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.59954 - ghost atom cutoff = 6.59954 - binsize = 3.29977, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.664 | 5.664 | 5.664 Mbytes -Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng - 0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2372.6129 - 50 0.005 -0.099570972 0 0 1 -188.09036 95.174807 -2372.6129 - 100 0.01 -0.099570972 0 0 1 -188.08965 81.854304 -2372.6129 - 150 0.015 -0.099570972 0 0 1 -188.0877 63.270938 -2372.6129 - 200 0.02 -0.099570972 0 0 1 -188.08381 43.867262 -2372.6129 - 250 0.025 -0.099570972 0 0 1 -188.07767 28.075261 -2372.6129 - 300 0.03 -0.099570972 0 0 1 -188.06966 19.046222 -2372.6129 - 350 0.035 -0.099570972 0 0 1 -188.06096 17.79071 -2372.6129 - 400 0.04 -0.099570972 0 0 1 -188.05326 23.079994 -2372.6129 - 450 0.045 -0.099570972 0 0 1 -188.04831 32.127316 -2372.6129 - 500 0.05 -0.099570972 0 0 1 -188.04737 41.709644 -2372.6129 - 550 0.055 -0.099570972 0 0 1 -188.05082 49.246292 -2372.6129 - 600 0.06 -0.099570972 0 0 1 -188.05795 53.465535 -2372.6129 - 650 0.065 -0.099570972 0 0 1 -188.06713 54.522857 -2372.6129 - 700 0.07 -0.099570972 0 0 1 -188.07626 53.635521 -2372.6129 - 750 0.075 -0.099570972 0 0 1 -188.08332 52.419678 -2372.6129 - 800 0.08 -0.099570972 0 0 1 -188.08696 52.176558 -2372.6129 - 850 0.085 -0.099570972 0 0 1 -188.0868 53.380592 -2372.6129 - 900 0.09 -0.099570972 0 0 1 -188.08348 55.551378 -2372.6129 - 950 0.095 -0.099570972 0 0 1 -188.07838 57.540047 -2372.6129 - 1000 0.1 -0.099570972 0 0 1 -188.07314 58.088674 -2372.6129 -Loop time of 2.54753 on 4 procs for 1000 steps with 500 atoms - -Performance: 3.392 ns/day, 7.076 hours/ns, 392.538 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.62017 | 0.6485 | 0.66275 | 2.1 | 25.46 -Neigh | 0.0027115 | 0.0029724 | 0.0030868 | 0.3 | 0.12 -Comm | 0.095047 | 0.1102 | 0.13819 | 5.0 | 4.33 -Output | 0.00039029 | 0.00042999 | 0.00049996 | 0.0 | 0.02 -Modify | 1.7801 | 1.7834 | 1.7852 | 0.1 | 70.01 -Other | | 0.002028 | | | 0.08 - -Nlocal: 125 ave 133 max 116 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 1099 ave 1108 max 1091 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Neighs: 6032.5 ave 6417 max 5489 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -FullNghs: 12065 ave 13062 max 10970 min -Histogram: 1 0 0 0 0 2 0 0 0 1 - -Total # of neighbors = 48260 -Ave neighs/atom = 96.52 -Neighbor list builds = 6 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 b/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 new file mode 100644 index 0000000000..15cf17fba2 --- /dev/null +++ b/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 @@ -0,0 +1,140 @@ +LAMMPS (18 Feb 2020) +# fcc cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.54 +Lattice spacing in x,y,z = 3.54 3.54 3.54 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000594854 secs + +# setting mass, mag. moments, and interactions for fcc cobalt + +mass 1 58.93 + +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 + 500 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 +fix_modify 1 energy yes + +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magnorm pe v_emag temp etotal +thermo 50 + +# compute outsp all property/atom spx spy spz sp fmx fmy fmz +# dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes +Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng + 0 0 0 0 1 -2379.0634 -188.09051 100.00543 -2372.6129 + 50 0.005 0 0 1 -2378.7466 -188.09048 95.094679 -2372.6129 + 100 0.01 0 0 1 -2377.8748 -188.09007 81.578321 -2372.6129 + 150 0.015 0 0 1 -2376.6637 -188.08848 62.802727 -2372.6129 + 200 0.02 0 0 1 -2375.4091 -188.08487 43.35108 -2372.6129 + 250 0.025 0 0 1 -2374.4028 -188.07877 27.749821 -2372.6129 + 300 0.03 0 0 1 -2373.8481 -188.07054 19.149389 -2372.6129 + 350 0.035 0 0 1 -2373.8032 -188.06135 18.453387 -2372.6129 + 400 0.04 0 0 1 -2374.177 -188.053 24.249423 -2372.6129 + 450 0.045 0 0 1 -2374.7768 -188.04742 33.548008 -2372.6129 + 500 0.05 0 0 1 -2375.3847 -188.04604 42.973172 -2372.6129 + 550 0.055 0 0 1 -2375.8317 -188.04935 49.902539 -2372.6129 + 600 0.06 0 0 1 -2376.0422 -188.0567 53.166772 -2372.6129 + 650 0.065 0 0 1 -2376.0414 -188.06642 53.153416 -2372.6129 + 700 0.07 0 0 1 -2375.9268 -188.07628 51.377187 -2372.6129 + 750 0.075 0 0 1 -2375.8203 -188.08415 49.725449 -2372.6129 + 800 0.08 0 0 1 -2375.8163 -188.08857 49.663576 -2372.6129 + 850 0.085 0 0 1 -2375.9464 -188.0891 51.681567 -2372.6129 + 900 0.09 0 0 1 -2376.1712 -188.08636 55.166554 -2372.6129 + 950 0.095 0 0 1 -2376.4003 -188.08174 58.718232 -2372.6129 + 1000 0.1 0 0 1 -2376.5317 -188.0769 60.75567 -2372.6129 +Loop time of 4.59877 on 1 procs for 1000 steps with 500 atoms + +Performance: 1.879 ns/day, 12.774 hours/ns, 217.449 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.2974 | 2.2974 | 2.2974 | 0.0 | 49.96 +Neigh | 0.011754 | 0.011754 | 0.011754 | 0.0 | 0.26 +Comm | 0.034065 | 0.034065 | 0.034065 | 0.0 | 0.74 +Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 +Modify | 2.2502 | 2.2502 | 2.2502 | 0.0 | 48.93 +Other | | 0.005026 | | | 0.11 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 24065 ave 24065 max 24065 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 48130 ave 48130 max 48130 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 48130 +Ave neighs/atom = 96.26 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 b/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 new file mode 100644 index 0000000000..d1df7975d9 --- /dev/null +++ b/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 @@ -0,0 +1,140 @@ +LAMMPS (18 Feb 2020) +# fcc cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.54 +Lattice spacing in x,y,z = 3.54 3.54 3.54 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000725985 secs + +# setting mass, mag. moments, and interactions for fcc cobalt + +mass 1 58.93 + +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 + 500 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 +fix_modify 1 energy yes + +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magnorm pe v_emag temp etotal +thermo 50 + +# compute outsp all property/atom spx spy spz sp fmx fmy fmz +# dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.664 | 5.664 | 5.664 Mbytes +Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng + 0 0 0 0 1 -2379.0634 -188.09051 100.00543 -2372.6129 + 50 0.005 0 0 1 -2378.7518 -188.09036 95.174807 -2372.6129 + 100 0.01 0 0 1 -2377.8926 -188.08965 81.854304 -2372.6129 + 150 0.015 0 0 1 -2376.6939 -188.0877 63.270938 -2372.6129 + 200 0.02 0 0 1 -2375.4424 -188.08381 43.867262 -2372.6129 + 250 0.025 0 0 1 -2374.4238 -188.07767 28.075261 -2372.6129 + 300 0.03 0 0 1 -2373.8414 -188.06966 19.046222 -2372.6129 + 350 0.035 0 0 1 -2373.7604 -188.06096 17.79071 -2372.6129 + 400 0.04 0 0 1 -2374.1016 -188.05326 23.079994 -2372.6129 + 450 0.045 0 0 1 -2374.6852 -188.04831 32.127316 -2372.6129 + 500 0.05 0 0 1 -2375.3032 -188.04737 41.709644 -2372.6129 + 550 0.055 0 0 1 -2375.7894 -188.05082 49.246292 -2372.6129 + 600 0.06 0 0 1 -2376.0615 -188.05795 53.465535 -2372.6129 + 650 0.065 0 0 1 -2376.1297 -188.06713 54.522857 -2372.6129 + 700 0.07 0 0 1 -2376.0725 -188.07626 53.635521 -2372.6129 + 750 0.075 0 0 1 -2375.994 -188.08332 52.419678 -2372.6129 + 800 0.08 0 0 1 -2375.9783 -188.08696 52.176558 -2372.6129 + 850 0.085 0 0 1 -2376.056 -188.0868 53.380592 -2372.6129 + 900 0.09 0 0 1 -2376.196 -188.08348 55.551378 -2372.6129 + 950 0.095 0 0 1 -2376.3243 -188.07838 57.540047 -2372.6129 + 1000 0.1 0 0 1 -2376.3597 -188.07314 58.088674 -2372.6129 +Loop time of 2.55931 on 4 procs for 1000 steps with 500 atoms + +Performance: 3.376 ns/day, 7.109 hours/ns, 390.730 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.62562 | 0.64212 | 0.65317 | 1.3 | 25.09 +Neigh | 0.0027432 | 0.0030247 | 0.0032065 | 0.3 | 0.12 +Comm | 0.097173 | 0.10838 | 0.12453 | 3.3 | 4.23 +Output | 0.00040555 | 0.00043625 | 0.00050712 | 0.0 | 0.02 +Modify | 1.8009 | 1.8033 | 1.8049 | 0.1 | 70.46 +Other | | 0.002061 | | | 0.08 + +Nlocal: 125 ave 133 max 116 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 1099 ave 1108 max 1091 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 6032.5 ave 6417 max 5489 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +FullNghs: 12065 ave 13062 max 10970 min +Histogram: 1 0 0 0 0 2 0 0 0 1 + +Total # of neighbors = 48260 +Ave neighs/atom = 96.52 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 deleted file mode 100644 index 781e2264a7..0000000000 --- a/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 +++ /dev/null @@ -1,219 +0,0 @@ -LAMMPS (30 Oct 2019) -# hcp cobalt in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice hcp 2.5071 -Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.00105 secs - -# setting mass, mag. moments, and interactions for hcp cobalt - -mass 1 58.93 - -set group all spin/random 31 1.72 - 500 settings made for spin/random -#set group all spin 1.72 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 -#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -#fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 -fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 -#fix 2 all langevin/spin 0.0 0.0 21 -fix 2 all langevin/spin 0.0 0.1 21 -fix 3 all nve/spin lattice moving - -timestep 0.0001 - - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_emag temp press etotal -thermo 10 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.59954 - ghost atom cutoff = 6.59954 - binsize = 3.29977, bins = 4 7 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.902 | 7.902 | 7.902 Mbytes -Step Time v_magnorm v_emag Temp Press TotEng - 0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2189.4486 - 10 0.001 0.074494403 -6.2746901 100.01038 -1571.7966 -2190.0317 - 20 0.002 0.072366265 -7.4280779 99.885587 -2535.9845 -2190.5874 - 30 0.003 0.070127018 -8.5667999 99.611653 -3445.9872 -2191.1169 - 40 0.004 0.067755946 -9.6899272 99.164813 -4302.5715 -2191.6215 - 50 0.005 0.065261592 -10.79648 98.520535 -5107.2841 -2192.103 - 60 0.006 0.062676613 -11.885341 97.657148 -5862.7198 -2192.5638 - 70 0.007 0.060046709 -12.955115 96.558718 -6572.0571 -2193.0064 - 80 0.008 0.057417313 -14.004096 95.216748 -7238.1396 -2193.4327 - 90 0.009 0.054822275 -15.030416 93.630634 -7862.5226 -2193.8437 - 100 0.01 0.052277835 -16.032345 91.80711 -8445.2646 -2194.2391 - 110 0.011 0.049783153 -17.008652 89.759163 -8985.5937 -2194.6181 - 120 0.012 0.047326373 -17.958895 87.504922 -9483.1141 -2194.98 - 130 0.013 0.044893289 -18.883574 85.066818 -9938.8838 -2195.3247 - 140 0.014 0.042474822 -19.784052 82.471014 -10355.911 -2195.6533 - 150 0.015 0.040070404 -20.662271 79.746901 -10739.081 -2195.9677 - 160 0.016 0.037686856 -21.520294 76.926428 -11094.793 -2196.2709 - 170 0.017 0.035334961 -22.359822 74.043181 -11430.247 -2196.5659 - 180 0.018 0.033026799 -23.181822 71.131269 -11752.268 -2196.8556 - 190 0.019 0.030775544 -23.986406 68.224204 -12065.774 -2197.1412 - 200 0.02 0.028597121 -24.773013 65.353995 -12372.712 -2197.4226 - 210 0.021 0.026511775 -25.540835 62.55053 -12672.055 -2197.6975 - 220 0.022 0.02454383 -26.289327 59.841288 -12961.112 -2197.9631 - 230 0.023 0.02271918 -27.018625 57.251361 -13237.544 -2198.2165 - 240 0.024 0.021061271 -27.729714 54.80373 -13501.028 -2198.4564 - 250 0.025 0.019587072 -28.42449 52.519717 -13754.325 -2198.6833 - 260 0.026 0.018304494 -29.105398 50.419388 -14002.718 -2198.8994 - 270 0.027 0.017211977 -29.775134 48.521812 -14253.089 -2199.1079 - 280 0.028 0.016300002 -30.436204 46.845075 -14512.437 -2199.3119 - 290 0.029 0.015553519 -31.090499 45.405985 -14786.53 -2199.5143 - 300 0.03 0.014954102 -31.739026 44.219544 -15079.165 -2199.7168 - 310 0.031 0.014481189 -32.381585 43.298175 -15391.531 -2199.9198 - 320 0.032 0.014112494 -33.016984 42.650874 -15722.828 -2200.1226 - 330 0.033 0.013824206 -33.643289 42.282535 -16070.874 -2200.324 - 340 0.034 0.013591568 -34.258323 42.19365 -16433.065 -2200.5226 - 350 0.035 0.013390035 -34.860184 42.380506 -16807.186 -2200.7174 - 360 0.036 0.01319679 -35.447655 42.835832 -17191.816 -2200.9077 - 370 0.037 0.012992271 -36.020512 43.549656 -17586.676 -2201.0935 - 380 0.038 0.012761486 -36.579332 44.510078 -17991.857 -2201.2754 - 390 0.039 0.012494918 -37.125414 45.703757 -18407.738 -2201.4538 - 400 0.04 0.0121888 -37.660321 47.115967 -18834.276 -2201.6292 - 410 0.041 0.011844474 -38.185489 48.730291 -19270.674 -2201.8019 - 420 0.042 0.011466715 -38.70192 50.528119 -19715.276 -2201.9716 - 430 0.043 0.011061388 -39.21005 52.488204 -20165.66 -2202.1377 - 440 0.044 0.010633241 -39.709778 54.586528 -20618.997 -2202.2998 - 450 0.045 0.010184696 -40.200724 56.79654 -21072.538 -2202.4571 - 460 0.046 0.0097161044 -40.682449 59.089699 -21523.873 -2202.6094 - 470 0.047 0.0092271788 -41.154614 61.436133 -21970.922 -2202.7565 - 480 0.048 0.0087187266 -41.617256 63.805414 -22412.32 -2202.8989 - 490 0.049 0.0081937768 -42.070708 66.167399 -22847.061 -2203.037 - 500 0.05 0.0076576327 -42.51563 68.493235 -23274.619 -2203.172 - 510 0.051 0.0071170477 -42.952841 70.756444 -23694.559 -2203.3046 - 520 0.052 0.006579078 -43.383338 72.933996 -24106.717 -2203.4358 - 530 0.053 0.006050144 -43.807962 75.007131 -24510.338 -2203.5662 - 540 0.054 0.0055354475 -44.227552 76.961803 -24904.495 -2203.6957 - 550 0.055 0.0050386503 -44.64268 78.788647 -25287.341 -2203.8241 - 560 0.056 0.0045617699 -45.053996 80.4825 -25657.11 -2203.9504 - 570 0.057 0.0041054334 -45.461923 82.041527 -26011.443 -2204.0737 - 580 0.058 0.003669689 -45.866895 83.466142 -26348.265 -2204.1931 - 590 0.059 0.0032553824 -46.269219 84.757926 -26665.834 -2204.3077 - 600 0.06 0.0028655752 -46.669125 85.918711 -26963.24 -2204.4173 - 610 0.061 0.0025060765 -47.066641 86.95 -27240.331 -2204.5218 - 620 0.062 0.0021839971 -47.461566 87.852838 -27497.728 -2204.6218 - 630 0.063 0.0019039581 -47.853462 88.628142 -27736.503 -2204.7177 - 640 0.064 0.0016633855 -48.241747 89.277364 -27957.91 -2204.81 - 650 0.065 0.0014502904 -48.625803 89.803307 -28163.11 -2204.899 - 660 0.066 0.0012463786 -49.005026 90.210807 -28352.881 -2204.9847 - 670 0.067 0.0010345087 -49.378935 90.507107 -28527.721 -2205.0668 - 680 0.068 0.00080788134 -49.747325 90.701795 -28688.395 -2205.1453 - 690 0.069 0.000586442 -50.110227 90.80636 -28836.094 -2205.22 - 700 0.07 0.00046855102 -50.467799 90.833539 -28972.361 -2205.2911 - 710 0.071 0.00061091693 -50.82044 90.796649 -29099.44 -2205.3592 - 720 0.072 0.00094960177 -51.168606 90.709122 -29219.676 -2205.4249 - 730 0.073 0.0013742455 -51.512913 90.584346 -29335.643 -2205.4887 - 740 0.074 0.0018397629 -51.853957 90.435783 -29449.521 -2205.5511 - 750 0.075 0.0023216474 -52.192407 90.277231 -29563.316 -2205.6124 - 760 0.076 0.0028000512 -52.528883 90.123061 -29678.726 -2205.6729 - 770 0.077 0.0032569295 -52.863859 89.98824 -29797.079 -2205.7329 - 780 0.078 0.0036765431 -53.197843 89.888047 -29919.964 -2205.7925 - 790 0.079 0.0040467094 -53.530921 89.837568 -30048.271 -2205.8521 - 800 0.08 0.0043597837 -53.862938 89.850978 -30182.622 -2205.9119 - 810 0.081 0.0046129296 -54.193489 89.940884 -30323.293 -2205.9718 - 820 0.082 0.0048076151 -54.522077 90.117797 -30470.468 -2206.0321 - 830 0.083 0.004948533 -54.84813 90.389814 -30624.056 -2206.0926 - 840 0.084 0.0050423324 -55.171024 90.762454 -30783.658 -2206.1532 - 850 0.085 0.0050965581 -55.490357 91.238681 -30949.141 -2206.2139 - 860 0.086 0.0051190641 -55.805904 91.818973 -31120.5 -2206.2745 - 870 0.087 0.0051180301 -56.117429 92.501449 -31297.412 -2206.3349 - 880 0.088 0.0051024116 -56.424751 93.281992 -31479.436 -2206.3949 - 890 0.089 0.005082454 -56.727832 94.154367 -31666.293 -2206.4544 - 900 0.09 0.0050697645 -57.026442 95.110386 -31857.043 -2206.513 - 910 0.091 0.0050765431 -57.320291 96.140056 -32050.436 -2206.5703 - 920 0.092 0.0051139309 -57.609075 97.231838 -32245.079 -2206.6257 - 930 0.093 0.0051899535 -57.89236 98.372982 -32439.141 -2206.6788 - 940 0.094 0.0053078572 -58.169742 99.54995 -32630.727 -2206.7288 - 950 0.095 0.0054654923 -58.44083 100.74893 -32817.882 -2206.7752 - 960 0.096 0.0056558757 -58.705483 101.95638 -32999.116 -2206.8176 - 970 0.097 0.0058685513 -58.963698 103.15953 -33173.159 -2206.8557 - 980 0.098 0.0060912487 -59.215624 104.34681 -33338.961 -2206.8893 - 990 0.099 0.0063114886 -59.461806 105.50819 -33496.345 -2206.9188 - 1000 0.1 0.0065179843 -59.702883 106.63524 -33645.259 -2206.9444 -Loop time of 5.20295 on 1 procs for 1000 steps with 500 atoms - -Performance: 1.661 ns/day, 14.453 hours/ns, 192.199 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.6241 | 2.6241 | 2.6241 | 0.0 | 50.43 -Neigh | 0.01424 | 0.01424 | 0.01424 | 0.0 | 0.27 -Comm | 0.041207 | 0.041207 | 0.041207 | 0.0 | 0.79 -Output | 0.0090086 | 0.0090086 | 0.0090086 | 0.0 | 0.17 -Modify | 2.5084 | 2.5084 | 2.5084 | 0.0 | 48.21 -Other | | 0.006008 | | | 0.12 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2442 ave 2442 max 2442 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 27581 ave 27581 max 27581 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 55162 ave 55162 max 55162 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 55162 -Ave neighs/atom = 110.324 -Neighbor list builds = 7 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:05 diff --git a/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 deleted file mode 100644 index de00d5be32..0000000000 --- a/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 +++ /dev/null @@ -1,219 +0,0 @@ -LAMMPS (30 Oct 2019) -# hcp cobalt in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice hcp 2.5071 -Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.00101995 secs - -# setting mass, mag. moments, and interactions for hcp cobalt - -mass 1 58.93 - -set group all spin/random 31 1.72 - 500 settings made for spin/random -#set group all spin 1.72 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 -#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -#fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 -fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 -#fix 2 all langevin/spin 0.0 0.0 21 -fix 2 all langevin/spin 0.0 0.1 21 -fix 3 all nve/spin lattice moving - -timestep 0.0001 - - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_emag temp press etotal -thermo 10 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.59954 - ghost atom cutoff = 6.59954 - binsize = 3.29977, bins = 4 7 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.814 | 7.814 | 7.815 Mbytes -Step Time v_magnorm v_emag Temp Press TotEng - 0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2190.3478 - 10 0.001 0.074494512 -6.2728301 99.980769 -1570.0726 -2191.5261 - 20 0.002 0.072367013 -7.4259977 99.847801 -2531.5119 -2192.6655 - 30 0.003 0.070129365 -8.566306 99.586282 -3438.1309 -2193.7672 - 40 0.004 0.067761178 -9.6929189 99.171132 -4291.017 -2194.8323 - 50 0.005 0.065270916 -10.8048 98.575397 -5091.9111 -2195.8628 - 60 0.006 0.062690557 -11.900573 97.773618 -5843.4528 -2196.8612 - 70 0.007 0.060064592 -12.978381 96.745047 -6548.726 -2197.8306 - 80 0.008 0.05743694 -14.035923 95.476292 -7210.2954 -2198.773 - 90 0.009 0.054839883 -15.07074 93.963026 -7829.4252 -2199.689 - 100 0.01 0.052288504 -16.08066 92.210482 -8405.9983 -2200.5773 - 110 0.011 0.049782155 -17.064251 90.232741 -8939.3051 -2201.4357 - 120 0.012 0.047311759 -18.021135 88.051042 -9429.1353 -2202.2626 - 130 0.013 0.044869196 -18.952065 85.691573 -9876.5628 -2203.0575 - 140 0.014 0.042453961 -19.858739 83.18315 -10284.249 -2203.8215 - 150 0.015 0.040074171 -20.743348 80.555177 -10656.417 -2204.5569 - 160 0.016 0.037742459 -21.608 77.836156 -10998.818 -2205.2677 - 170 0.017 0.035470168 -22.454209 75.052994 -11318.525 -2205.9587 - 180 0.018 0.033263447 -23.282658 72.231211 -11623.118 -2206.6354 - 190 0.019 0.031122821 -24.093311 69.395936 -11919.248 -2207.3023 - 200 0.02 0.029045634 -24.88579 66.573223 -12211.306 -2207.9613 - 210 0.021 0.027029857 -25.659817 63.791041 -12500.812 -2208.6115 - 220 0.022 0.025077742 -26.415541 61.079413 -12787.018 -2209.2498 - 230 0.023 0.023198048 -27.153652 58.469604 -13068.277 -2209.8722 - 240 0.024 0.02140599 -27.875313 55.992687 -13343.621 -2210.4756 - 250 0.025 0.019720922 -28.581973 53.678031 -13613.86 -2211.0588 - 260 0.026 0.018162738 -29.275283 51.552191 -13882.15 -2211.6232 - 270 0.027 0.016748514 -29.956802 49.638467 -14153.137 -2212.1718 - 280 0.028 0.01549075 -30.628043 47.957071 -14432.246 -2212.7087 - 290 0.029 0.014397611 -31.290177 46.525552 -14724.005 -2213.2371 - 300 0.03 0.013474315 -31.943984 45.359085 -15031.315 -2213.759 - 310 0.031 0.012723957 -32.589853 44.47023 -15355.595 -2214.275 - 320 0.032 0.012146358 -33.227585 43.868153 -15696.845 -2214.7851 - 330 0.033 0.011734827 -33.856656 43.557623 -16054.887 -2215.289 - 340 0.034 0.011472508 -34.476313 43.538346 -16429.77 -2215.7871 - 350 0.035 0.011330772 -35.085716 43.805034 -16821.627 -2216.2802 - 360 0.036 0.011271169 -35.684147 44.348312 -17230.21 -2216.7687 - 370 0.037 0.01125027 -36.271215 45.156046 -17654.485 -2217.2524 - 380 0.038 0.011225354 -36.847053 46.214576 -18092.623 -2217.7301 - 390 0.039 0.011159026 -37.412284 47.509345 -18542.156 -2218.2003 - 400 0.04 0.011022073 -37.967916 49.024843 -19000.554 -2218.6614 - 410 0.041 0.01079477 -38.515123 50.744046 -19465.713 -2219.1128 - 420 0.042 0.010467095 -39.054921 52.647653 -19935.873 -2219.5544 - 430 0.043 0.010038219 -39.588034 54.713405 -20409.666 -2219.9869 - 440 0.044 0.0095155267 -40.114703 56.915658 -20885.556 -2220.4109 - 450 0.045 0.0089134996 -40.634722 59.225397 -21361.621 -2220.8268 - 460 0.046 0.0082528918 -41.147681 61.610799 -21835.762 -2221.2347 - 470 0.047 0.0075606723 -41.653088 64.038349 -22305.687 -2221.6343 - 480 0.048 0.0068707613 -42.150486 66.474377 -22768.948 -2222.0253 - 490 0.049 0.0062249854 -42.639704 68.886721 -23223.418 -2222.4076 - 500 0.05 0.0056723593 -43.120772 71.24617 -23667.077 -2222.7814 - 510 0.051 0.00526312 -43.59404 73.527392 -24098.459 -2223.147 - 520 0.052 0.0050342241 -44.059917 75.709206 -24516.163 -2223.5051 - 530 0.053 0.0049906301 -44.518898 77.774314 -24919.192 -2223.8564 - 540 0.054 0.0050976586 -44.971364 79.708763 -25306.611 -2224.2014 - 550 0.055 0.0052941974 -45.417577 81.501347 -25677.67 -2224.5405 - 560 0.056 0.0055157717 -45.857628 83.143173 -26031.673 -2224.8736 - 570 0.057 0.0057113414 -46.291426 84.627457 -26367.904 -2225.2003 - 580 0.058 0.0058493207 -46.718709 85.949497 -26685.6 -2225.52 - 590 0.059 0.0059162201 -47.139052 87.10679 -26984.124 -2225.8316 - 600 0.06 0.0059118584 -47.551892 88.099176 -27263.145 -2226.1347 - 610 0.061 0.005843747 -47.956571 88.928929 -27522.773 -2226.4287 - 620 0.062 0.0057222223 -48.352422 89.600763 -27763.549 -2226.7139 - 630 0.063 0.0055570967 -48.738876 90.12173 -27986.321 -2226.9905 - 640 0.064 0.0053558993 -49.115723 90.501081 -28192.238 -2227.2593 - 650 0.065 0.0051233209 -49.483122 90.750056 -28382.3 -2227.5205 - 660 0.066 0.0048614512 -49.841791 90.881635 -28557.623 -2227.7746 - 670 0.067 0.0045706003 -50.192974 90.910245 -28719.422 -2228.0219 - 680 0.068 0.0042506564 -50.538196 90.851397 -28868.809 -2228.2627 - 690 0.069 0.0039028575 -50.879364 90.721317 -29007.619 -2228.4973 - 700 0.07 0.0035319814 -51.218193 90.536521 -29137.623 -2228.7265 - 710 0.071 0.0031491486 -51.556251 90.313501 -29261.193 -2228.9511 - 720 0.072 0.0027758205 -51.894643 90.068503 -29380.924 -2229.1724 - 730 0.073 0.002449449 -52.233987 89.817462 -29499.606 -2229.3917 - 740 0.074 0.0022276613 -52.574465 89.57612 -29620.196 -2229.6103 - 750 0.075 0.0021767124 -52.915641 89.360246 -29744.882 -2229.829 - 760 0.076 0.0023310362 -53.256843 89.185838 -29875.573 -2230.0485 - 770 0.077 0.0026637349 -53.597197 89.069228 -30013.477 -2230.2685 - 780 0.078 0.0031129938 -53.93565 89.026943 -30158.812 -2230.4882 - 790 0.079 0.0036204667 -54.271339 89.075322 -30311.602 -2230.7066 - 800 0.08 0.0041448552 -54.603455 89.229912 -30471.244 -2230.9226 - 810 0.081 0.0046613106 -54.931421 89.504766 -30636.938 -2231.1352 - 820 0.082 0.0051580947 -55.255056 89.911726 -30808.087 -2231.3434 - 830 0.083 0.0056329652 -55.574491 90.459766 -30984.153 -2231.5469 - 840 0.084 0.0060893356 -55.890024 91.154456 -31164.372 -2231.7452 - 850 0.085 0.0065324419 -56.202052 91.997528 -31347.792 -2231.9379 - 860 0.086 0.0069661977 -56.511206 92.986622 -31533.977 -2232.1249 - 870 0.087 0.0073913051 -56.817814 94.115192 -31721.92 -2232.306 - 880 0.088 0.0078048547 -57.122061 95.372548 -31910.795 -2232.4809 - 890 0.089 0.008201165 -57.423984 96.744135 -32100.108 -2232.65 - 900 0.09 0.0085732702 -57.723377 98.212046 -32289.532 -2232.8136 - 910 0.091 0.0089144724 -58.019938 99.755667 -32479.154 -2232.9728 - 920 0.092 0.0092194916 -58.313266 101.35254 -32669.227 -2233.1285 - 930 0.093 0.0094849872 -58.602956 102.97932 -32860.091 -2233.2822 - 940 0.094 0.0097093572 -58.888668 104.61271 -33051.981 -2233.4348 - 950 0.095 0.0098920175 -59.169925 106.23045 -33244.279 -2233.5871 - 960 0.096 0.01003244 -59.44662 107.81212 -33436.562 -2233.7396 - 970 0.097 0.010129313 -59.718668 109.33976 -33627.714 -2233.8925 - 980 0.098 0.010180127 -59.986126 110.79823 -33816.218 -2234.0455 - 990 0.099 0.010181304 -60.24929 112.17528 -34000.522 -2234.1984 - 1000 0.1 0.01012881 -60.508632 113.46137 -34179.052 -2234.3508 -Loop time of 2.93788 on 4 procs for 1000 steps with 500 atoms - -Performance: 2.941 ns/day, 8.161 hours/ns, 340.381 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.72349 | 0.73783 | 0.7554 | 1.3 | 25.11 -Neigh | 0.00353 | 0.0036981 | 0.0038559 | 0.2 | 0.13 -Comm | 0.12285 | 0.14476 | 0.16041 | 3.6 | 4.93 -Output | 0.0046515 | 0.0047909 | 0.0050418 | 0.2 | 0.16 -Modify | 2.0407 | 2.0439 | 2.0482 | 0.2 | 69.57 -Other | | 0.00288 | | | 0.10 - -Nlocal: 125 ave 136 max 119 min -Histogram: 1 1 1 0 0 0 0 0 0 1 -Nghost: 1324 ave 1331 max 1310 min -Histogram: 1 0 0 0 0 0 0 0 2 1 -Neighs: 6897.25 ave 7552 max 6604 min -Histogram: 2 1 0 0 0 0 0 0 0 1 -FullNghs: 13794.5 ave 15117 max 13164 min -Histogram: 2 0 1 0 0 0 0 0 0 1 - -Total # of neighbors = 55178 -Ave neighs/atom = 110.356 -Neighbor list builds = 7 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 new file mode 100644 index 0000000000..3f5cb0e893 --- /dev/null +++ b/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 @@ -0,0 +1,138 @@ +LAMMPS (18 Feb 2020) +# hcp cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.00117397 secs + +# setting mass, mag. moments, and interactions for hcp cobalt + +mass 1 58.93 + +set group all spin/random 31 1.72 + 500 settings made for spin/random +#set group all spin 1.72 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 +#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 +fix 3 all nve/spin lattice moving + +timestep 0.0001 + + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp press etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 4 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.902 | 7.902 | 7.902 Mbytes +Step Time v_magnorm PotEng v_emag Temp Press TotEng + 0 0 0.076558814 -2198.4528 -3.4528061 100.00543 -552.75983 -2192.0023 + 50 0.005 0.07943794 -2198.3999 -3.7088205 98.515758 -366.66997 -2192.0455 + 100 0.01 0.079575155 -2197.9291 -4.1226604 91.922189 477.47884 -2192 + 150 0.015 0.078542395 -2197.1155 -4.619238 80.067885 1716.7288 -2191.951 + 200 0.02 0.077023506 -2196.2933 -5.2897727 65.92849 2936.6679 -2192.0409 + 250 0.025 0.077700923 -2195.5361 -5.9414484 53.573594 4112.0948 -2192.0805 + 300 0.03 0.07774657 -2195.1335 -6.6197723 46.804933 4886.8537 -2192.1145 + 350 0.035 0.078774554 -2195.0914 -7.1946157 47.394499 5379.4752 -2192.0345 + 400 0.04 0.079370667 -2195.4714 -7.7623965 53.642366 5233.2923 -2192.0114 + 450 0.045 0.080429623 -2196.099 -8.2844109 63.475259 4737.1962 -2192.0048 + 500 0.05 0.079683852 -2196.9706 -8.9272785 75.634862 3939.1654 -2192.0921 + 550 0.055 0.077382015 -2197.7492 -9.5343926 87.113531 3264.2402 -2192.1303 + 600 0.06 0.076847472 -2198.2648 -10.06509 96.047078 3054.8173 -2192.0697 + 650 0.065 0.078802112 -2198.4893 -10.530134 100.97465 3136.6247 -2191.9764 + 700 0.07 0.081063717 -2198.6285 -11.059855 102.79546 3140.6445 -2191.9981 + 750 0.075 0.082220669 -2198.6954 -11.523126 103.98355 3256.6914 -2191.9883 + 800 0.08 0.08358463 -2198.9161 -12.013687 106.41036 3159.088 -2192.0525 + 850 0.085 0.084281202 -2199.3713 -12.539376 112.52518 2845.2477 -2192.1133 + 900 0.09 0.085232982 -2200.0109 -13.07512 122.49544 2421.3371 -2192.1099 + 950 0.095 0.085821533 -2200.763 -13.665795 133.25612 1811.7336 -2192.1678 + 1000 0.1 0.087720262 -2201.3249 -14.148781 142.02569 1381.4755 -2192.1641 +Loop time of 5.11405 on 1 procs for 1000 steps with 500 atoms + +Performance: 1.689 ns/day, 14.206 hours/ns, 195.540 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.6184 | 2.6184 | 2.6184 | 0.0 | 51.20 +Neigh | 0.017383 | 0.017383 | 0.017383 | 0.0 | 0.34 +Comm | 0.041471 | 0.041471 | 0.041471 | 0.0 | 0.81 +Output | 0.0079777 | 0.0079777 | 0.0079777 | 0.0 | 0.16 +Modify | 2.4222 | 2.4222 | 2.4222 | 0.0 | 47.36 +Other | | 0.006614 | | | 0.13 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2440 ave 2440 max 2440 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 27405 ave 27405 max 27405 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 54810 ave 54810 max 54810 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 54810 +Ave neighs/atom = 109.62 +Neighbor list builds = 8 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:05 diff --git a/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4 b/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4 new file mode 100644 index 0000000000..541a5215ab --- /dev/null +++ b/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4 @@ -0,0 +1,138 @@ +LAMMPS (18 Feb 2020) +# hcp cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000776052 secs + +# setting mass, mag. moments, and interactions for hcp cobalt + +mass 1 58.93 + +set group all spin/random 31 1.72 + 500 settings made for spin/random +#set group all spin 1.72 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 +#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 +fix 3 all nve/spin lattice moving + +timestep 0.0001 + + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp press etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 4 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.814 | 7.814 | 7.815 Mbytes +Step Time v_magnorm PotEng v_emag Temp Press TotEng + 0 0 0.076558814 -2198.4528 -3.4528061 100.00543 -552.75983 -2192.0023 + 50 0.005 0.079452723 -2198.4072 -3.7248898 98.653871 -355.6344 -2192.0439 + 100 0.01 0.079678361 -2197.9666 -4.1954903 92.537038 501.20706 -2191.9979 + 150 0.015 0.078687908 -2197.1706 -4.7537644 80.964751 1772.0425 -2191.9483 + 200 0.02 0.076916898 -2196.3559 -5.4825199 66.80147 2968.8218 -2192.0472 + 250 0.025 0.076907901 -2195.5231 -6.0861726 53.985569 4164.2625 -2192.0409 + 300 0.03 0.077038948 -2195.071 -6.6943145 47.311565 4988.4746 -2192.0194 + 350 0.035 0.077979283 -2195.1414 -7.3218915 48.534273 5254.6456 -2192.0109 + 400 0.04 0.07796524 -2195.6001 -7.8825889 56.349464 5048.2463 -2191.9655 + 450 0.045 0.077261728 -2196.3704 -8.4695209 67.704551 4408.9497 -2192.0035 + 500 0.05 0.076909669 -2197.2119 -9.052699 80.062881 3672.8649 -2192.0478 + 550 0.055 0.076415935 -2197.9172 -9.6112977 90.952566 3157.7887 -2192.0507 + 600 0.06 0.075747974 -2198.3462 -10.124141 98.466889 3034.2314 -2191.9951 + 650 0.065 0.075037422 -2198.7367 -10.841596 103.22412 2930.0194 -2192.0787 + 700 0.07 0.073914153 -2198.9398 -11.537889 106.34918 3093.1625 -2192.0802 + 750 0.075 0.072420939 -2199.0757 -12.200264 108.80364 3202.7901 -2192.0578 + 800 0.08 0.071916376 -2199.4019 -12.931771 112.92157 3057.8306 -2192.1184 + 850 0.085 0.071169869 -2199.8591 -13.584472 120.32048 2903.2418 -2192.0983 + 900 0.09 0.06872929 -2200.6078 -14.339881 130.25988 2313.3788 -2192.2059 + 950 0.095 0.066974892 -2201.3479 -14.990231 141.56669 1806.6278 -2192.2168 + 1000 0.1 0.066224007 -2201.9613 -15.563509 152.12084 1504.6623 -2192.1494 +Loop time of 2.93458 on 4 procs for 1000 steps with 500 atoms + +Performance: 2.944 ns/day, 8.152 hours/ns, 340.765 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.70936 | 0.73135 | 0.74613 | 1.6 | 24.92 +Neigh | 0.0040097 | 0.0042623 | 0.0043731 | 0.2 | 0.15 +Comm | 0.10633 | 0.12265 | 0.14235 | 3.7 | 4.18 +Output | 0.0031571 | 0.0031891 | 0.0032747 | 0.1 | 0.11 +Modify | 2.067 | 2.0704 | 2.0733 | 0.2 | 70.55 +Other | | 0.00272 | | | 0.09 + +Nlocal: 125 ave 129 max 122 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 1322.5 ave 1330 max 1315 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 6854.5 ave 7053 max 6684 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +FullNghs: 13709 ave 14212 max 13335 min +Histogram: 2 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 54836 +Ave neighs/atom = 109.672 +Neighbor list builds = 8 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.1 similarity index 83% rename from examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 rename to examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.1 index c2af23d167..824ce6fc64 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 +++ b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.000741005 secs + create_atoms CPU = 0.00202107 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,23 +88,23 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 13.4 | 13.4 | 13.4 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15175.868 -15131.207 - 50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 6.8846921e-09 -768.35793 -15174.244 -15131.215 - 100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 1.0038885e-08 -768.30868 -15169.656 -15131.24 -Loop time of 7.86359 on 1 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 2.1474527e-35 -768.37511 -15560.055 -15515.394 + 50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 1.3769384e-08 -768.35793 -15558.423 -15515.394 + 100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 2.0077771e-08 -768.30868 -15553.81 -15515.394 +Loop time of 7.77893 on 1 procs for 100 steps with 3456 atoms -Performance: 0.110 ns/day, 218.433 hours/ns, 12.717 timesteps/s +Performance: 0.111 ns/day, 216.081 hours/ns, 12.855 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.6134 | 3.6134 | 3.6134 | 0.0 | 45.95 +Pair | 3.5657 | 3.5657 | 3.5657 | 0.0 | 45.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 0.18 -Output | 0.006057 | 0.006057 | 0.006057 | 0.0 | 0.08 -Modify | 4.226 | 4.226 | 4.226 | 0.0 | 53.74 -Other | | 0.004064 | | | 0.05 +Comm | 0.013513 | 0.013513 | 0.013513 | 0.0 | 0.17 +Output | 0.0059838 | 0.0059838 | 0.0059838 | 0.0 | 0.08 +Modify | 4.1897 | 4.1897 | 4.1897 | 0.0 | 53.86 +Other | | 0.003969 | | | 0.05 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.4 similarity index 82% rename from examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 rename to examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.4 index 1f8157bb29..858504d4f1 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 +++ b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00090003 secs + create_atoms CPU = 0.00133705 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,23 +88,23 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 9.217 | 9.217 | 9.217 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15560.055 -15515.394 - 50 0.005 -1 9.6204015e-11 -3.3767807e-10 1 6.6905249e-09 -768.35767 -15558.438 -15515.394 - 100 0.01 -1 7.8881609e-10 -2.7017321e-09 1 9.8111281e-09 -768.30769 -15553.868 -15515.394 -Loop time of 2.29116 on 4 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 2.1474527e-35 -768.37511 -15560.055 -15515.394 + 50 0.005 -1 9.6204015e-11 -3.3767807e-10 1 1.338105e-08 -768.35767 -15558.438 -15515.394 + 100 0.01 -1 7.8881609e-10 -2.7017321e-09 1 1.9622256e-08 -768.30769 -15553.868 -15515.394 +Loop time of 2.28536 on 4 procs for 100 steps with 3456 atoms -Performance: 0.377 ns/day, 63.643 hours/ns, 43.646 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.378 ns/day, 63.482 hours/ns, 43.757 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.92259 | 0.92963 | 0.93393 | 0.4 | 40.57 +Pair | 0.92255 | 0.92511 | 0.92921 | 0.3 | 40.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.02284 | 0.027597 | 0.035185 | 2.8 | 1.20 -Output | 0.0018489 | 0.0018544 | 0.0018642 | 0.0 | 0.08 -Modify | 1.3296 | 1.3303 | 1.3308 | 0.0 | 58.06 -Other | | 0.001818 | | | 0.08 +Comm | 0.022256 | 0.026523 | 0.029107 | 1.7 | 1.16 +Output | 0.0018489 | 0.0018537 | 0.0018642 | 0.0 | 0.08 +Modify | 1.3298 | 1.3301 | 1.3303 | 0.0 | 58.20 +Other | | 0.001781 | | | 0.08 Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.1 similarity index 80% rename from examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 rename to examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.1 index 9a38445af5..8be05871aa 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 +++ b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00166988 secs + create_atoms CPU = 0.00196004 secs # setting mass, mag. moments, and interactions for bcc iron @@ -67,10 +67,10 @@ dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_o run 100 EwaldDipoleSpin initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:323) + using 12-bit tables for long-range coulomb (../kspace.cpp:332) G vector (1/distance) = 0.324623 - estimated absolute RMS force accuracy = 9.55526e-84 - estimated relative force accuracy = 6.63576e-85 + estimated absolute RMS force accuracy = 7.95231e-79 + estimated relative force accuracy = 5.52258e-80 KSpace vectors: actual max1d max3d = 2084 10 4630 kxmax kymax kzmax = 10 10 10 Neighbor list info ... @@ -97,24 +97,24 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 30.07 | 30.07 | 30.07 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 2.5872886e-37 -767.88567 -15175.39 -15130.729 - 50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 5.3480999e-10 -767.86847 -15173.766 -15130.738 - 100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 2.3267629e-09 -767.81917 -15169.178 -15130.762 -Loop time of 24.9345 on 1 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 5.1745772e-37 -767.88567 -15559.577 -15514.916 + 50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 1.06962e-09 -767.86847 -15557.945 -15514.916 + 100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 4.6535258e-09 -767.81917 -15553.332 -15514.916 +Loop time of 25.018 on 1 procs for 100 steps with 3456 atoms -Performance: 0.035 ns/day, 692.624 hours/ns, 4.011 timesteps/s +Performance: 0.035 ns/day, 694.944 hours/ns, 3.997 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.8022 | 4.8022 | 4.8022 | 0.0 | 19.26 -Kspace | 10.337 | 10.337 | 10.337 | 0.0 | 41.46 +Pair | 4.8287 | 4.8287 | 4.8287 | 0.0 | 19.30 +Kspace | 10.312 | 10.312 | 10.312 | 0.0 | 41.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 0.06 -Output | 0.007138 | 0.007138 | 0.007138 | 0.0 | 0.03 -Modify | 9.7705 | 9.7705 | 9.7705 | 0.0 | 39.18 -Other | | 0.004077 | | | 0.02 +Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 0.06 +Output | 0.0060771 | 0.0060771 | 0.0060771 | 0.0 | 0.02 +Modify | 9.8533 | 9.8533 | 9.8533 | 0.0 | 39.38 +Other | | 0.004097 | | | 0.02 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.4 similarity index 80% rename from examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 rename to examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.4 index 306799f576..391f68e5ce 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 +++ b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00088191 secs + create_atoms CPU = 0.000954151 secs # setting mass, mag. moments, and interactions for bcc iron @@ -67,10 +67,10 @@ dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_o run 100 EwaldDipoleSpin initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:323) + using 12-bit tables for long-range coulomb (../kspace.cpp:332) G vector (1/distance) = 0.324623 - estimated absolute RMS force accuracy = 9.29828e-84 - estimated relative force accuracy = 6.4573e-85 + estimated absolute RMS force accuracy = 0 + estimated relative force accuracy = 0 KSpace vectors: actual max1d max3d = 2084 10 4630 kxmax kymax kzmax = 10 10 10 Neighbor list info ... @@ -97,24 +97,24 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 3.5107565e-37 -767.88567 -15559.577 -15514.916 - 50 0.005 -1 4.3196063e-09 -2.1966927e-09 1 5.1719577e-10 -767.86822 -15557.96 -15514.916 - 100 0.01 -1 9.7636593e-09 -4.3236953e-09 1 2.2443181e-09 -767.81819 -15553.39 -15514.916 -Loop time of 6.80139 on 4 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 7.0215129e-37 -767.88567 -15559.577 -15514.916 + 50 0.005 -1 4.3196063e-09 -2.1966927e-09 1 1.0343915e-09 -767.86822 -15557.96 -15514.916 + 100 0.01 -1 9.7636593e-09 -4.3236953e-09 1 4.4886362e-09 -767.81819 -15553.39 -15514.916 +Loop time of 6.6465 on 4 procs for 100 steps with 3456 atoms -Performance: 0.127 ns/day, 188.927 hours/ns, 14.703 timesteps/s +Performance: 0.130 ns/day, 184.625 hours/ns, 15.046 timesteps/s 100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.248 | 1.2649 | 1.2816 | 1.1 | 18.60 -Kspace | 2.523 | 2.5743 | 2.6505 | 3.0 | 37.85 +Pair | 1.2385 | 1.252 | 1.279 | 1.4 | 18.84 +Kspace | 2.5335 | 2.5456 | 2.5582 | 0.6 | 38.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.029461 | 0.087268 | 0.13754 | 13.0 | 1.28 -Output | 0.0018618 | 0.001869 | 0.0018811 | 0.0 | 0.03 -Modify | 2.8692 | 2.8709 | 2.8741 | 0.1 | 42.21 -Other | | 0.002119 | | | 0.03 +Comm | 0.026179 | 0.042528 | 0.054258 | 5.0 | 0.64 +Output | 0.0018868 | 0.001893 | 0.0019078 | 0.0 | 0.03 +Modify | 2.801 | 2.8024 | 2.8039 | 0.1 | 42.16 +Other | | 0.002123 | | | 0.03 Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.1 similarity index 82% rename from examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 rename to examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.1 index b0e87d786d..0e70fe617a 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 +++ b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00166583 secs + create_atoms CPU = 0.00161791 secs # setting mass, mag. moments, and interactions for bcc iron @@ -99,24 +99,24 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 3.7996771e-37 -767.89759 -15175.402 -15130.741 - 50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1405121e-10 -767.88039 -15173.779 -15130.75 - 100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 2.0194927e-09 -767.83109 -15169.191 -15130.774 -Loop time of 15.3615 on 1 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 7.5993542e-37 -767.89759 -15559.59 -15514.929 + 50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 1.0281024e-09 -767.88039 -15557.958 -15514.929 + 100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 4.0389855e-09 -767.83109 -15553.345 -15514.929 +Loop time of 15.3675 on 1 procs for 100 steps with 3456 atoms -Performance: 0.056 ns/day, 426.709 hours/ns, 6.510 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.056 ns/day, 426.874 hours/ns, 6.507 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.8418 | 4.8418 | 4.8418 | 0.0 | 31.52 -Kspace | 0.66626 | 0.66626 | 0.66626 | 0.0 | 4.34 +Pair | 4.8225 | 4.8225 | 4.8225 | 0.0 | 31.38 +Kspace | 0.67714 | 0.67714 | 0.67714 | 0.0 | 4.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.014248 | 0.014248 | 0.014248 | 0.0 | 0.09 -Output | 0.0064788 | 0.0064788 | 0.0064788 | 0.0 | 0.04 -Modify | 9.8279 | 9.8279 | 9.8279 | 0.0 | 63.98 -Other | | 0.00478 | | | 0.03 +Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 0.09 +Output | 0.006103 | 0.006103 | 0.006103 | 0.0 | 0.04 +Modify | 9.8438 | 9.8438 | 9.8438 | 0.0 | 64.06 +Other | | 0.004046 | | | 0.03 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.4 similarity index 83% rename from examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 rename to examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.4 index 4fbd0eb52b..6569b5784d 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 +++ b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00123286 secs + create_atoms CPU = 0.000971079 secs # setting mass, mag. moments, and interactions for bcc iron @@ -99,24 +99,24 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 2.3173191e-37 -767.89759 -15559.59 -15514.929 - 50 0.005 -1 3.6593054e-09 -1.9379563e-09 1 4.9747018e-10 -767.88014 -15557.972 -15514.929 - 100 0.01 -1 7.3731919e-09 -3.8151563e-09 1 1.9544299e-09 -767.8301 -15553.402 -15514.929 -Loop time of 4.4084 on 4 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 4.6346382e-37 -767.89759 -15559.59 -15514.929 + 50 0.005 -1 3.6593054e-09 -1.9379563e-09 1 9.9494035e-10 -767.88014 -15557.972 -15514.929 + 100 0.01 -1 7.3731919e-09 -3.8151563e-09 1 3.9088598e-09 -767.8301 -15553.402 -15514.929 +Loop time of 4.2664 on 4 procs for 100 steps with 3456 atoms -Performance: 0.196 ns/day, 122.455 hours/ns, 22.684 timesteps/s +Performance: 0.203 ns/day, 118.511 hours/ns, 23.439 timesteps/s 100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2326 | 1.2513 | 1.2693 | 1.3 | 28.38 -Kspace | 0.22823 | 0.24585 | 0.26385 | 2.8 | 5.58 +Pair | 1.2363 | 1.2472 | 1.2582 | 0.7 | 29.23 +Kspace | 0.21574 | 0.2267 | 0.23779 | 1.6 | 5.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.025352 | 0.028409 | 0.032299 | 1.6 | 0.64 -Output | 0.001868 | 0.0018761 | 0.0018861 | 0.0 | 0.04 -Modify | 2.8753 | 2.8788 | 2.8818 | 0.1 | 65.30 -Other | | 0.002175 | | | 0.05 +Comm | 0.024395 | 0.024487 | 0.024633 | 0.1 | 0.57 +Output | 0.0018759 | 0.0018809 | 0.001894 | 0.0 | 0.04 +Modify | 2.7639 | 2.7641 | 2.7643 | 0.0 | 64.79 +Other | | 0.00197 | | | 0.05 Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 b/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 deleted file mode 100644 index cbc749a1f7..0000000000 --- a/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 +++ /dev/null @@ -1,136 +0,0 @@ -LAMMPS (30 Oct 2019) -# bcc iron in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice bcc 2.8665 -Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 250 atoms - create_atoms CPU = 0.000422955 secs - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 - -set group all spin/random 31 2.2 - 250 settings made for spin/random -# set group all spin 2.2 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 3.5 -pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe -pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.77337 - ghost atom cutoff = 5.77337 - binsize = 2.88668, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes -Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng - 0 0 0.076456975 4554.5462 100.00358 -0.85791269 3.2186929 -1070.429 394.43342 -1067.2103 - 50 0.005 0.076456974 4658.383 96.663685 -0.86504718 3.1111957 -1070.3179 709.50826 -1067.2067 - 100 0.01 0.076456983 4744.1872 86.965803 -0.88035771 2.7990619 -1069.9981 1466.6938 -1067.1991 - 150 0.015 0.076456973 4794.5283 72.421197 -0.8996913 2.3309324 -1069.5203 2534.3867 -1067.1894 - 200 0.02 0.076456944 4707.6548 55.633188 -0.921682 1.7905973 -1068.969 3732.183 -1067.1784 - 250 0.025 0.076456953 4439.4697 39.802206 -0.94649004 1.2810649 -1068.447 4831.5559 -1067.166 - 300 0.03 0.076457027 4101.6694 27.882295 -0.97253854 0.8974133 -1068.0504 5612.0928 -1067.153 - 350 0.035 0.076457103 3860.1545 21.776538 -0.99708692 0.70089477 -1067.8416 5906.3057 -1067.1407 - 400 0.04 0.076457117 3765.5341 21.857102 -1.0190244 0.70348778 -1067.8332 5682.0053 -1067.1297 - 450 0.045 0.076457072 3739.9037 26.959407 -1.0389343 0.86770942 -1067.9875 5066.5077 -1067.1198 - 500 0.05 0.076457001 3730.8342 34.92521 -1.0582008 1.124095 -1068.2342 4279.2424 -1067.1101 - 550 0.055 0.076456962 3698.0556 43.405912 -1.0785156 1.397053 -1068.497 3533.4153 -1067.1 - 600 0.06 0.076456997 3560.947 50.544844 -1.102048 1.626825 -1068.715 2975.8479 -1067.0882 - 650 0.065 0.076457079 3341.7402 55.261218 -1.1296588 1.7786252 -1068.853 2683.3023 -1067.0744 - 700 0.07 0.076457136 3156.8448 57.25083 -1.1595102 1.8426624 -1068.9021 2640.5967 -1067.0595 - 750 0.075 0.076457132 3099.5181 56.934336 -1.1893875 1.8324758 -1068.877 2778.3261 -1067.0445 - 800 0.08 0.076457116 3132.9985 55.266343 -1.2181223 1.7787901 -1068.809 3020.1175 -1067.0302 - 850 0.085 0.076457116 3163.2943 53.376453 -1.2443326 1.7179626 -1068.735 3287.9042 -1067.0171 - 900 0.09 0.076457121 3168.063 52.279557 -1.2676425 1.6826581 -1068.6881 3504.7334 -1067.0054 - 950 0.095 0.076457122 3144.2102 52.667743 -1.2902335 1.6951522 -1068.6893 3622.1382 -1066.9941 - 1000 0.1 0.076457135 3061.0811 54.684094 -1.314147 1.76005 -1068.7422 3625.2935 -1066.9822 -Loop time of 1.6779 on 1 procs for 1000 steps with 250 atoms - -Performance: 5.149 ns/day, 4.661 hours/ns, 595.982 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.78285 | 0.78285 | 0.78285 | 0.0 | 46.66 -Neigh | 0.004487 | 0.004487 | 0.004487 | 0.0 | 0.27 -Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 1.37 -Output | 0.003927 | 0.003927 | 0.003927 | 0.0 | 0.23 -Modify | 0.86033 | 0.86033 | 0.86033 | 0.0 | 51.27 -Other | | 0.003381 | | | 0.20 - -Nlocal: 250 ave 250 max 250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1399 ave 1399 max 1399 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7855 ave 7855 max 7855 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15710 ave 15710 max 15710 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15710 -Ave neighs/atom = 62.84 -Neighbor list builds = 6 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 b/examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 new file mode 100644 index 0000000000..40d2dcab23 --- /dev/null +++ b/examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 @@ -0,0 +1,137 @@ +LAMMPS (18 Feb 2020) +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.000427961 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 + +set group all spin/random 31 2.2 + 250 settings made for spin/random +# set group all spin 2.2 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes +Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng + 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392 + 50 0.005 0.076456974 9316.7659 96.663685 -0.86504718 3.1111957 -1070.7504 709.50826 -1067.6392 + 100 0.01 0.076456983 9488.3743 86.965803 -0.88035771 2.7990619 -1070.4383 1466.6938 -1067.6392 + 150 0.015 0.076456973 9589.0566 72.421197 -0.8996913 2.3309324 -1069.9702 2534.3867 -1067.6392 + 200 0.02 0.076456944 9415.3095 55.633188 -0.921682 1.7905973 -1069.4298 3732.183 -1067.6392 + 250 0.025 0.076456953 8878.9394 39.802206 -0.94649004 1.2810649 -1068.9203 4831.5559 -1067.6392 + 300 0.03 0.076457027 8203.3388 27.882295 -0.97253854 0.8974133 -1068.5366 5612.0928 -1067.6392 + 350 0.035 0.076457103 7720.309 21.776538 -0.99708692 0.70089477 -1068.3401 5906.3057 -1067.6392 + 400 0.04 0.076457117 7531.0683 21.857102 -1.0190244 0.70348778 -1068.3427 5682.0053 -1067.6392 + 450 0.045 0.076457072 7479.8073 26.959407 -1.0389343 0.86770942 -1068.5069 5066.5077 -1067.6392 + 500 0.05 0.076457001 7461.6683 34.92521 -1.0582008 1.124095 -1068.7633 4279.2424 -1067.6392 + 550 0.055 0.076456962 7396.1112 43.405912 -1.0785156 1.397053 -1069.0363 3533.4153 -1067.6392 + 600 0.06 0.076456997 7121.894 50.544844 -1.102048 1.626825 -1069.2661 2975.8479 -1067.6392 + 650 0.065 0.076457079 6683.4805 55.261218 -1.1296588 1.7786252 -1069.4179 2683.3023 -1067.6392 + 700 0.07 0.076457136 6313.6896 57.25083 -1.1595102 1.8426624 -1069.4819 2640.5967 -1067.6392 + 750 0.075 0.076457132 6199.0363 56.934336 -1.1893875 1.8324758 -1069.4717 2778.3261 -1067.6392 + 800 0.08 0.076457116 6265.997 55.266343 -1.2181223 1.7787901 -1069.418 3020.1175 -1067.6392 + 850 0.085 0.076457116 6326.5886 53.376453 -1.2443326 1.7179626 -1069.3572 3287.9042 -1067.6392 + 900 0.09 0.076457121 6336.1261 52.279557 -1.2676425 1.6826581 -1069.3219 3504.7334 -1067.6392 + 950 0.095 0.076457122 6288.4204 52.667743 -1.2902335 1.6951522 -1069.3344 3622.1382 -1067.6392 + 1000 0.1 0.076457135 6122.1622 54.684094 -1.314147 1.76005 -1069.3993 3625.2935 -1067.6392 +Loop time of 1.6842 on 1 procs for 1000 steps with 250 atoms + +Performance: 5.130 ns/day, 4.678 hours/ns, 593.753 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.78195 | 0.78195 | 0.78195 | 0.0 | 46.43 +Neigh | 0.004627 | 0.004627 | 0.004627 | 0.0 | 0.27 +Comm | 0.022943 | 0.022943 | 0.022943 | 0.0 | 1.36 +Output | 0.0038755 | 0.0038755 | 0.0038755 | 0.0 | 0.23 +Modify | 0.86736 | 0.86736 | 0.86736 | 0.0 | 51.50 +Other | | 0.003444 | | | 0.20 + +Nlocal: 250 ave 250 max 250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1399 ave 1399 max 1399 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7855 ave 7855 max 7855 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15710 ave 15710 max 15710 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15710 +Ave neighs/atom = 62.84 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 b/examples/SPIN/iron/log.30Mar20.spin.iron.g++.4 similarity index 68% rename from examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 rename to examples/SPIN/iron/log.30Mar20.spin.iron.g++.4 index a5cc9d7f0b..57c9282f07 100644 --- a/examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 +++ b/examples/SPIN/iron/log.30Mar20.spin.iron.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.000705957 secs + create_atoms CPU = 0.000764847 secs # setting mass, mag. moments, and interactions for bcc iron @@ -38,6 +38,7 @@ neighbor 0.1 bin neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 fix 3 all nve/spin lattice moving @@ -81,41 +82,41 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng - 0 0 0.076456975 4554.5462 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392 - 50 0.005 0.076456995 4701.2004 96.298333 -0.85659448 3.0994366 -1070.7387 714.37866 -1067.6392 - 100 0.01 0.076457028 4794.5923 86.330828 -0.87003341 2.7786247 -1070.4179 1484.2951 -1067.6392 - 150 0.015 0.076457074 4836.9634 71.603402 -0.89006992 2.3046111 -1069.9438 2551.9258 -1067.6392 - 200 0.02 0.076457106 4754.5574 54.648817 -0.91124541 1.7589146 -1069.3981 3731.1494 -1067.6392 - 250 0.025 0.076457128 4502.135 38.599515 -0.93187522 1.2423553 -1068.8816 4804.619 -1067.6392 - 300 0.03 0.076457157 4176.7186 26.383018 -0.95082226 0.8491579 -1068.4884 5563.3287 -1067.6392 - 350 0.035 0.076457207 3955.5658 20.01039 -0.96826468 0.64404992 -1068.2833 5839.6479 -1067.6392 - 400 0.04 0.076457243 3887.9746 20.097682 -0.98706373 0.64685949 -1068.2861 5601.1255 -1067.6392 - 450 0.045 0.076457231 3868.5613 25.687511 -1.0095684 0.82677249 -1068.466 4974.0031 -1067.6392 - 500 0.05 0.076457204 3838.4905 34.604697 -1.0349855 1.113779 -1068.753 4157.1837 -1067.6392 - 550 0.055 0.076457196 3775.1404 44.251809 -1.0609123 1.4242788 -1069.0635 3357.1 -1067.6392 - 600 0.06 0.076457188 3604.8828 52.475202 -1.0880854 1.6889551 -1069.3282 2752.0424 -1067.6392 - 650 0.065 0.07645718 3345.5894 57.926479 -1.1179657 1.8644087 -1069.5036 2467.7403 -1067.6392 - 700 0.07 0.076457185 3138.2001 60.030548 -1.1469999 1.9321298 -1069.5714 2510.1752 -1067.6392 - 750 0.075 0.07645719 3074.9626 59.122504 -1.1721939 1.9029037 -1069.5421 2788.7489 -1067.6392 - 800 0.08 0.076457195 3103.5294 56.349146 -1.1949365 1.813641 -1069.4529 3192.5158 -1067.6392 - 850 0.085 0.076457199 3164.2317 53.154464 -1.2164642 1.7108177 -1069.35 3602.931 -1067.6392 - 900 0.09 0.076457199 3228.1358 50.837416 -1.2366018 1.6362417 -1069.2755 3917.0758 -1067.6392 - 950 0.095 0.076457222 3247.5532 50.234549 -1.2539657 1.6168379 -1069.2561 4059.9275 -1067.6392 - 1000 0.1 0.076457266 3208.3875 51.592727 -1.2671834 1.6605519 -1069.2998 4001.4995 -1067.6392 -Loop time of 1.47769 on 4 procs for 1000 steps with 250 atoms - -Performance: 5.847 ns/day, 4.105 hours/ns, 676.731 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads + 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392 + 50 0.005 0.076456995 9402.4007 96.298333 -0.85659448 3.0994366 -1070.7387 714.37866 -1067.6392 + 100 0.01 0.076457028 9589.1846 86.330828 -0.87003341 2.7786247 -1070.4179 1484.2951 -1067.6392 + 150 0.015 0.076457074 9673.9268 71.603402 -0.89006992 2.3046111 -1069.9438 2551.9258 -1067.6392 + 200 0.02 0.076457106 9509.1148 54.648817 -0.91124541 1.7589146 -1069.3981 3731.1494 -1067.6392 + 250 0.025 0.076457128 9004.27 38.599515 -0.93187522 1.2423553 -1068.8816 4804.619 -1067.6392 + 300 0.03 0.076457157 8353.4371 26.383018 -0.95082226 0.8491579 -1068.4884 5563.3287 -1067.6392 + 350 0.035 0.076457207 7911.1316 20.01039 -0.96826468 0.64404992 -1068.2833 5839.6479 -1067.6392 + 400 0.04 0.076457243 7775.9492 20.097682 -0.98706373 0.64685949 -1068.2861 5601.1255 -1067.6392 + 450 0.045 0.076457231 7737.1225 25.687511 -1.0095684 0.82677249 -1068.466 4974.0031 -1067.6392 + 500 0.05 0.076457204 7676.9809 34.604697 -1.0349855 1.113779 -1068.753 4157.1837 -1067.6392 + 550 0.055 0.076457196 7550.2809 44.251809 -1.0609123 1.4242788 -1069.0635 3357.1 -1067.6392 + 600 0.06 0.076457188 7209.7657 52.475202 -1.0880854 1.6889551 -1069.3282 2752.0424 -1067.6392 + 650 0.065 0.07645718 6691.1787 57.926479 -1.1179657 1.8644087 -1069.5036 2467.7403 -1067.6392 + 700 0.07 0.076457185 6276.4003 60.030548 -1.1469999 1.9321298 -1069.5714 2510.1752 -1067.6392 + 750 0.075 0.07645719 6149.9253 59.122504 -1.1721939 1.9029037 -1069.5421 2788.7489 -1067.6392 + 800 0.08 0.076457195 6207.0587 56.349146 -1.1949365 1.813641 -1069.4529 3192.5158 -1067.6392 + 850 0.085 0.076457199 6328.4635 53.154464 -1.2164642 1.7108177 -1069.35 3602.931 -1067.6392 + 900 0.09 0.076457199 6456.2716 50.837416 -1.2366018 1.6362417 -1069.2755 3917.0758 -1067.6392 + 950 0.095 0.076457222 6495.1064 50.234549 -1.2539657 1.6168379 -1069.2561 4059.9275 -1067.6392 + 1000 0.1 0.076457266 6416.775 51.592727 -1.2671834 1.6605519 -1069.2998 4001.4995 -1067.6392 +Loop time of 1.51216 on 4 procs for 1000 steps with 250 atoms + +Performance: 5.714 ns/day, 4.200 hours/ns, 661.306 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.21791 | 0.22724 | 0.23568 | 1.4 | 15.38 -Neigh | 0.001137 | 0.0011771 | 0.0012221 | 0.1 | 0.08 -Comm | 0.066727 | 0.074288 | 0.083826 | 2.3 | 5.03 -Output | 0.0017431 | 0.0017657 | 0.0018256 | 0.1 | 0.12 -Modify | 1.1707 | 1.1718 | 1.1725 | 0.1 | 79.30 -Other | | 0.001427 | | | 0.10 +Pair | 0.22741 | 0.23312 | 0.23928 | 1.1 | 15.42 +Neigh | 0.001168 | 0.0012105 | 0.001256 | 0.1 | 0.08 +Comm | 0.071545 | 0.076662 | 0.081663 | 1.8 | 5.07 +Output | 0.0016665 | 0.0017048 | 0.0017688 | 0.1 | 0.11 +Modify | 1.1968 | 1.198 | 1.1988 | 0.1 | 79.23 +Other | | 0.001447 | | | 0.10 Nlocal: 62.5 ave 66 max 60 min Histogram: 1 0 0 2 0 0 0 0 0 1 diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 b/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.1 similarity index 70% rename from examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 rename to examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.1 index 22957c8498..d3389fed5a 100644 --- a/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 +++ b/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.00101709 secs + create_atoms CPU = 0.000488997 secs # setting mass, mag. moments, and interactions for bcc iron @@ -81,41 +81,41 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 0 -55.58269 -1097.7914 -1094.5727 - 50 0.005 -1 0 0 1 0 -55.581417 -1097.6764 -1094.5733 - 100 0.01 -1 0 0 1 0 -55.577759 -1097.35 -1094.5751 - 150 0.015 -1 0 0 1 0 -55.57219 -1096.8677 -1094.5779 - 200 0.02 -1 0 0 1 0 -55.565438 -1096.3163 -1094.5813 - 250 0.025 -1 0 0 1 0 -55.558379 -1095.7987 -1094.5848 - 300 0.03 -1 0 0 1 0 -55.551886 -1095.4103 -1094.5881 - 350 0.035 -1 0 0 1 0 -55.546675 -1095.2124 -1094.5907 - 400 0.04 -1 0 0 1 0 -55.543187 -1095.2153 -1094.5924 - 450 0.045 -1 0 0 1 0 -55.54154 -1095.379 -1094.5932 - 500 0.05 -1 0 0 1 0 -55.541574 -1095.633 -1094.5932 - 550 0.055 -1 0 0 1 0 -55.542941 -1095.9006 -1094.5925 - 600 0.06 -1 0 0 1 0 -55.545209 -1096.1205 -1094.5914 - 650 0.065 -1 0 0 1 0 -55.547951 -1096.2575 -1094.59 - 700 0.07 -1 0 0 1 0 -55.550801 -1096.3044 -1094.5886 - 750 0.075 -1 0 0 1 0 -55.553483 -1096.2778 -1094.5873 - 800 0.08 -1 0 0 1 0 -55.555816 -1096.2098 -1094.5861 - 850 0.085 -1 0 0 1 0 -55.557706 -1096.1372 -1094.5852 - 900 0.09 -1 0 0 1 0 -55.55913 -1096.0919 -1094.5844 - 950 0.095 -1 0 0 1 0 -55.560111 -1096.0925 -1094.584 - 1000 0.1 -1 0 0 1 0 -55.560705 -1096.1411 -1094.5837 -Loop time of 1.74825 on 1 procs for 1000 steps with 250 atoms - -Performance: 4.942 ns/day, 4.856 hours/ns, 571.999 timesteps/s + 0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364 + 50 0.005 -1 0 0 1 0 -55.581417 -1125.4672 -1122.364 + 100 0.01 -1 0 0 1 0 -55.577759 -1125.1389 -1122.364 + 150 0.015 -1 0 0 1 0 -55.57219 -1124.6538 -1122.364 + 200 0.02 -1 0 0 1 0 -55.565438 -1124.099 -1122.364 + 250 0.025 -1 0 0 1 0 -55.558379 -1123.5779 -1122.364 + 300 0.03 -1 0 0 1 0 -55.551886 -1123.1862 -1122.364 + 350 0.035 -1 0 0 1 0 -55.546675 -1122.9858 -1122.364 + 400 0.04 -1 0 0 1 0 -55.543187 -1122.9869 -1122.364 + 450 0.045 -1 0 0 1 0 -55.54154 -1123.1498 -1122.364 + 500 0.05 -1 0 0 1 0 -55.541574 -1123.4037 -1122.364 + 550 0.055 -1 0 0 1 0 -55.542941 -1123.672 -1122.364 + 600 0.06 -1 0 0 1 0 -55.545209 -1123.8931 -1122.364 + 650 0.065 -1 0 0 1 0 -55.547951 -1124.0315 -1122.364 + 700 0.07 -1 0 0 1 0 -55.550801 -1124.0798 -1122.364 + 750 0.075 -1 0 0 1 0 -55.553483 -1124.0546 -1122.364 + 800 0.08 -1 0 0 1 0 -55.555816 -1123.9877 -1122.364 + 850 0.085 -1 0 0 1 0 -55.557706 -1123.916 -1122.364 + 900 0.09 -1 0 0 1 0 -55.55913 -1123.8714 -1122.364 + 950 0.095 -1 0 0 1 0 -55.560111 -1123.8726 -1122.364 + 1000 0.1 -1 0 0 1 0 -55.560705 -1123.9215 -1122.364 +Loop time of 1.70785 on 1 procs for 1000 steps with 250 atoms + +Performance: 5.059 ns/day, 4.744 hours/ns, 585.533 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.80384 | 0.80384 | 0.80384 | 0.0 | 45.98 -Neigh | 0.004528 | 0.004528 | 0.004528 | 0.0 | 0.26 -Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 1.31 -Output | 0.0034568 | 0.0034568 | 0.0034568 | 0.0 | 0.20 -Modify | 0.91007 | 0.91007 | 0.91007 | 0.0 | 52.06 -Other | | 0.003404 | | | 0.19 +Pair | 0.78812 | 0.78812 | 0.78812 | 0.0 | 46.15 +Neigh | 0.0046611 | 0.0046611 | 0.0046611 | 0.0 | 0.27 +Comm | 0.022918 | 0.022918 | 0.022918 | 0.0 | 1.34 +Output | 0.0034437 | 0.0034437 | 0.0034437 | 0.0 | 0.20 +Modify | 0.88529 | 0.88529 | 0.88529 | 0.0 | 51.84 +Other | | 0.003416 | | | 0.20 Nlocal: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4 b/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.4 similarity index 90% rename from examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4 rename to examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.4 index 60db1064e0..1363c81387 100644 --- a/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4 +++ b/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.000651121 secs + create_atoms CPU = 0.00102901 secs # setting mass, mag. moments, and interactions for bcc iron @@ -102,20 +102,20 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364 950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364 1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364 -Loop time of 1.5074 on 4 procs for 1000 steps with 250 atoms +Loop time of 1.49196 on 4 procs for 1000 steps with 250 atoms -Performance: 5.732 ns/day, 4.187 hours/ns, 663.393 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 5.791 ns/day, 4.144 hours/ns, 670.259 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.22156 | 0.23223 | 0.24219 | 1.5 | 15.41 -Neigh | 0.0011292 | 0.0011852 | 0.0012362 | 0.1 | 0.08 -Comm | 0.067507 | 0.076341 | 0.087237 | 2.6 | 5.06 -Output | 0.0015073 | 0.0015442 | 0.0015914 | 0.1 | 0.10 -Modify | 1.1934 | 1.1947 | 1.1955 | 0.1 | 79.25 -Other | | 0.001434 | | | 0.10 +Pair | 0.22188 | 0.23022 | 0.23629 | 1.2 | 15.43 +Neigh | 0.0011537 | 0.0012084 | 0.0012586 | 0.1 | 0.08 +Comm | 0.068881 | 0.074134 | 0.083032 | 2.1 | 4.97 +Output | 0.0014582 | 0.001489 | 0.0015554 | 0.1 | 0.10 +Modify | 1.1825 | 1.1835 | 1.1845 | 0.1 | 79.33 +Other | | 0.001403 | | | 0.09 Nlocal: 62.5 ave 66 max 60 min Histogram: 1 1 0 0 0 1 0 0 0 1 diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 b/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1 similarity index 52% rename from examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 rename to examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1 index 7871d82ae9..66e5bee461 100644 --- a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 +++ b/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # fcc nickel in a 3d periodic box clear @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000484943 secs + create_atoms CPU = 0.00049305 secs # setting mass, mag. moments, and interactions for cobalt @@ -38,6 +38,7 @@ neighbor 0.1 bin neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 fix 3 all nve/spin lattice moving @@ -55,7 +56,7 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -80,42 +81,42 @@ Neighbor list info ... stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes -Step Time v_magnorm v_emag Temp v_tmag TotEng - 0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.3068 - 50 0.005 0.028733807 0.070491717 101.47879 -28153.519 -2218.1371 - 100 0.01 0.028733815 -0.70937134 101.7311 2925.8177 -2217.7471 - 150 0.015 0.028733823 -1.853981 99.63039 1197.9339 -2217.1748 - 200 0.02 0.028733828 -3.2679239 94.850105 741.17431 -2216.4678 - 250 0.025 0.028733824 -4.863967 88.444584 550.36979 -2215.6698 - 300 0.03 0.028733807 -6.5763457 82.689581 449.78321 -2214.8136 - 350 0.035 0.028733783 -8.3489158 80.108798 384.32228 -2213.9273 - 400 0.04 0.028733763 -10.120216 82.374947 335.01545 -2213.0417 - 450 0.045 0.028733755 -11.828932 89.814597 296.88965 -2212.1873 - 500 0.05 0.028733762 -13.423712 101.39613 267.51686 -2211.39 - 550 0.055 0.028733783 -14.866724 115.07399 244.96012 -2210.6684 - 600 0.06 0.028733801 -16.135279 128.57849 229.33327 -2210.0342 - 650 0.065 0.028733804 -17.222838 140.22402 220.05718 -2209.4904 - 700 0.07 0.028733795 -18.154813 149.61295 212.95678 -2209.0244 - 750 0.075 0.028733781 -18.996903 157.5814 206.41327 -2208.6034 - 800 0.08 0.028733768 -19.804249 164.92075 203.88977 -2208.1997 - 850 0.085 0.028733752 -20.579151 171.67278 203.42363 -2207.8122 - 900 0.09 0.028733728 -21.294277 177.67238 199.84817 -2207.4547 - 950 0.095 0.028733715 -21.943945 183.2621 194.9614 -2207.1298 - 1000 0.1 0.02873374 -22.551277 188.99284 191.59796 -2206.8262 -Loop time of 4.30614 on 1 procs for 1000 steps with 500 atoms - -Performance: 2.006 ns/day, 11.961 hours/ns, 232.227 timesteps/s +Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng + 0 0 0.028733803 -2224.5541 0.40997576 100.03408 -9550.1342 -2218.1018 + 50 0.005 0.028733807 -2224.6473 0.070491717 101.47879 -56307.038 -2218.1018 + 100 0.01 0.028733815 -2224.6635 -0.70937134 101.7311 5851.6355 -2218.1018 + 150 0.015 0.028733823 -2224.5281 -1.853981 99.63039 2395.8677 -2218.1018 + 200 0.02 0.028733828 -2224.2197 -3.2679239 94.850105 1482.3486 -2218.1018 + 250 0.025 0.028733824 -2223.8066 -4.863967 88.444584 1100.7396 -2218.1018 + 300 0.03 0.028733807 -2223.4353 -6.5763457 82.689581 899.56642 -2218.1018 + 350 0.035 0.028733783 -2223.2689 -8.3489158 80.108798 768.64457 -2218.1018 + 400 0.04 0.028733763 -2223.4151 -10.120216 82.374947 670.03091 -2218.1018 + 450 0.045 0.028733755 -2223.8949 -11.828932 89.814597 593.77931 -2218.1018 + 500 0.05 0.028733762 -2224.6419 -13.423712 101.39613 535.03371 -2218.1018 + 550 0.055 0.028733783 -2225.5242 -14.866724 115.07399 489.92024 -2218.1018 + 600 0.06 0.028733801 -2226.3952 -16.135279 128.57849 458.66654 -2218.1018 + 650 0.065 0.028733804 -2227.1464 -17.222838 140.22402 440.11437 -2218.1018 + 700 0.07 0.028733795 -2227.752 -18.154813 149.61295 425.91356 -2218.1018 + 750 0.075 0.028733781 -2228.2659 -18.996903 157.5814 412.82654 -2218.1018 + 800 0.08 0.028733768 -2228.7393 -19.804249 164.92075 407.77954 -2218.1018 + 850 0.085 0.028733752 -2229.1748 -20.579151 171.67278 406.84726 -2218.1018 + 900 0.09 0.028733728 -2229.5618 -21.294277 177.67238 399.69633 -2218.1018 + 950 0.095 0.028733715 -2229.9224 -21.943945 183.2621 389.92281 -2218.1018 + 1000 0.1 0.02873374 -2230.292 -22.551277 188.99284 383.19592 -2218.1018 +Loop time of 4.28976 on 1 procs for 1000 steps with 500 atoms + +Performance: 2.014 ns/day, 11.916 hours/ns, 233.113 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.038 | 2.038 | 2.038 | 0.0 | 47.33 -Neigh | 0.01566 | 0.01566 | 0.01566 | 0.0 | 0.36 -Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 0.76 -Output | 0.014146 | 0.014146 | 0.014146 | 0.0 | 0.33 -Modify | 2.2003 | 2.2003 | 2.2003 | 0.0 | 51.10 -Other | | 0.005288 | | | 0.12 +Pair | 2.0329 | 2.0329 | 2.0329 | 0.0 | 47.39 +Neigh | 0.016131 | 0.016131 | 0.016131 | 0.0 | 0.38 +Comm | 0.032732 | 0.032732 | 0.032732 | 0.0 | 0.76 +Output | 0.0141 | 0.0141 | 0.0141 | 0.0 | 0.33 +Modify | 2.1889 | 2.1889 | 2.1889 | 0.0 | 51.03 +Other | | 0.005065 | | | 0.12 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 b/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4 similarity index 51% rename from examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 rename to examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4 index 638ab5e635..4c25816b7a 100644 --- a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 +++ b/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # fcc nickel in a 3d periodic box clear @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000733852 secs + create_atoms CPU = 0.000828981 secs # setting mass, mag. moments, and interactions for cobalt @@ -38,6 +38,7 @@ neighbor 0.1 bin neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 fix 3 all nve/spin lattice moving @@ -55,7 +56,7 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -80,42 +81,42 @@ Neighbor list info ... stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes -Step Time v_magnorm v_emag Temp v_tmag TotEng - 0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.1018 - 50 0.005 0.028733805 0.25324083 98.741633 -7863.8744 -2218.1018 - 100 0.01 0.028733812 -0.37320751 97.073875 5622.1863 -2218.1018 - 150 0.015 0.028733819 -1.3971549 94.073447 1625.0258 -2218.1018 - 200 0.02 0.028733825 -2.7238372 89.419944 919.37601 -2218.1018 - 250 0.025 0.028733829 -4.2684428 84.07494 652.18375 -2218.1018 - 300 0.03 0.028733824 -5.9636712 80.06368 512.89077 -2218.1018 - 350 0.035 0.02873381 -7.7386326 79.366702 422.24864 -2218.1018 - 400 0.04 0.028733802 -9.5148059 83.052751 357.60379 -2218.1018 - 450 0.045 0.028733806 -11.234935 91.282747 310.87776 -2218.1018 - 500 0.05 0.02873381 -12.875184 103.49836 275.0224 -2218.1018 - 550 0.055 0.028733808 -14.413473 118.16526 247.85208 -2218.1018 - 600 0.06 0.028733803 -15.812466 132.83837 230.67903 -2218.1018 - 650 0.065 0.028733808 -17.061311 145.41049 222.19476 -2218.1018 - 700 0.07 0.028733818 -18.181903 154.83414 219.42933 -2218.1018 - 750 0.075 0.028733823 -19.176259 160.58645 218.45231 -2218.1018 - 800 0.08 0.028733825 -20.035157 163.02829 214.86596 -2218.1018 - 850 0.085 0.028733825 -20.806548 164.4197 209.86881 -2218.1018 - 900 0.09 0.028733829 -21.571419 167.8571 205.79849 -2218.1018 - 950 0.095 0.028733825 -22.365879 175.00875 201.33088 -2218.1018 - 1000 0.1 0.028733821 -23.133464 184.68305 195.52912 -2218.1018 -Loop time of 2.47211 on 4 procs for 1000 steps with 500 atoms - -Performance: 3.495 ns/day, 6.867 hours/ns, 404.513 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng + 0 0 0.028733803 -2224.5541 0.40997576 100.03408 -9550.1342 -2218.1018 + 50 0.005 0.028733805 -2224.4707 0.25324083 98.741633 -15727.749 -2218.1018 + 100 0.01 0.028733812 -2224.3632 -0.37320751 97.073875 11244.373 -2218.1018 + 150 0.015 0.028733819 -2224.1696 -1.3971549 94.073447 3250.0517 -2218.1018 + 200 0.02 0.028733825 -2223.8695 -2.7238372 89.419944 1838.752 -2218.1018 + 250 0.025 0.028733829 -2223.5247 -4.2684428 84.07494 1304.3675 -2218.1018 + 300 0.03 0.028733824 -2223.266 -5.9636712 80.06368 1025.7815 -2218.1018 + 350 0.035 0.02873381 -2223.221 -7.7386326 79.366702 844.49729 -2218.1018 + 400 0.04 0.028733802 -2223.4588 -9.5148059 83.052751 715.20758 -2218.1018 + 450 0.045 0.028733806 -2223.9896 -11.234935 91.282747 621.75552 -2218.1018 + 500 0.05 0.02873381 -2224.7775 -12.875184 103.49836 550.04479 -2218.1018 + 550 0.055 0.028733808 -2225.7236 -14.413473 118.16526 495.70417 -2218.1018 + 600 0.06 0.028733803 -2226.67 -15.812466 132.83837 461.35805 -2218.1018 + 650 0.065 0.028733808 -2227.4809 -17.061311 145.41049 444.38951 -2218.1018 + 700 0.07 0.028733818 -2228.0887 -18.181903 154.83414 438.85866 -2218.1018 + 750 0.075 0.028733823 -2228.4598 -19.176259 160.58645 436.90462 -2218.1018 + 800 0.08 0.028733825 -2228.6173 -20.035157 163.02829 429.73193 -2218.1018 + 850 0.085 0.028733825 -2228.707 -20.806548 164.4197 419.73763 -2218.1018 + 900 0.09 0.028733829 -2228.9287 -21.571419 167.8571 411.59699 -2218.1018 + 950 0.095 0.028733825 -2229.39 -22.365879 175.00875 402.66175 -2218.1018 + 1000 0.1 0.028733821 -2230.014 -23.133464 184.68305 391.05824 -2218.1018 +Loop time of 2.4967 on 4 procs for 1000 steps with 500 atoms + +Performance: 3.461 ns/day, 6.935 hours/ns, 400.528 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.5549 | 0.56708 | 0.58627 | 1.6 | 22.94 -Neigh | 0.0039728 | 0.0041007 | 0.0042598 | 0.2 | 0.17 -Comm | 0.087296 | 0.10802 | 0.11917 | 3.8 | 4.37 -Output | 0.0046923 | 0.0047188 | 0.0047917 | 0.1 | 0.19 -Modify | 1.7832 | 1.7862 | 1.7879 | 0.1 | 72.25 -Other | | 0.002016 | | | 0.08 +Pair | 0.56602 | 0.57191 | 0.57641 | 0.5 | 22.91 +Neigh | 0.0040138 | 0.0041498 | 0.0043001 | 0.2 | 0.17 +Comm | 0.10294 | 0.10725 | 0.11458 | 1.5 | 4.30 +Output | 0.0047452 | 0.0047795 | 0.0048621 | 0.1 | 0.19 +Modify | 1.8049 | 1.8066 | 1.8079 | 0.1 | 72.36 +Other | | 0.002003 | | | 0.08 Nlocal: 125 ave 139 max 112 min Histogram: 1 0 1 0 0 0 1 0 0 1 diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1 b/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1 similarity index 51% rename from examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1 rename to examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1 index 4f3b94df53..8032896b31 100644 --- a/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1 +++ b/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # fcc nickel in a 3d periodic box clear @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.00109196 secs + create_atoms CPU = 0.00045085 secs # setting mass, mag. moments, and interactions for cobalt @@ -56,7 +56,7 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -81,42 +81,42 @@ Neighbor list info ... stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes -Step Time v_magnorm v_emag Temp v_tmag TotEng - 0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.2955 - 50 0.005 0.028732021 0.11535308 101.47887 -17203.944 -2218.1258 - 100 0.01 0.0287304 -0.665283 101.73105 3119.2267 -2217.7358 - 150 0.015 0.028729403 -1.8105707 99.629794 1226.3803 -2217.1636 - 200 0.02 0.028731067 -3.224763 94.849715 750.93124 -2216.4566 - 250 0.025 0.028732765 -4.8207784 88.447019 555.16456 -2215.6585 - 300 0.03 0.028728169 -6.5331538 82.697813 452.6101 -2214.8022 - 350 0.035 0.02871707 -8.3059526 80.122838 386.20109 -2213.9158 - 400 0.04 0.028706605 -10.077613 82.389555 336.36118 -2213.03 - 450 0.045 0.028701727 -11.78634 89.823176 297.91478 -2212.1758 - 500 0.05 0.028706691 -13.380919 101.39804 268.32933 -2211.3785 - 550 0.055 0.028714065 -14.824128 115.07511 245.62893 -2210.6569 - 600 0.06 0.028713691 -16.093505 128.58093 229.91054 -2210.0225 - 650 0.065 0.028713232 -17.181217 140.22137 220.57591 -2209.4787 - 700 0.07 0.02871245 -18.113035 149.60156 213.40077 -2209.0127 - 750 0.075 0.028712431 -18.954952 157.56849 206.80962 -2208.5916 - 800 0.08 0.02872489 -19.762756 164.91833 204.24742 -2208.1876 - 850 0.085 0.028733709 -20.538757 171.69348 203.73934 -2207.7993 - 900 0.09 0.028737031 -21.256095 177.71981 200.12043 -2207.4406 - 950 0.095 0.028743446 -21.908156 183.31613 195.23386 -2207.1149 - 1000 0.1 0.028751809 -22.516179 189.01672 191.90401 -2206.8111 -Loop time of 4.3661 on 1 procs for 1000 steps with 500 atoms - -Performance: 1.979 ns/day, 12.128 hours/ns, 229.037 timesteps/s +Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng + 0 0 0.028733803 -2224.5428 0.42125307 100.03408 -8603.706 -2218.0905 + 50 0.005 0.028732021 -2224.6359 0.081895124 101.47887 -34407.888 -2218.0904 + 100 0.01 0.0287304 -2224.6517 -0.69755414 101.73105 6238.4535 -2218.09 + 150 0.015 0.028729403 -2224.5158 -1.8417372 99.629794 2452.7607 -2218.0896 + 200 0.02 0.028731067 -2224.2073 -3.2554838 94.849715 1501.8625 -2218.0895 + 250 0.025 0.028732765 -2223.7944 -4.851641 88.447019 1110.3291 -2218.0895 + 300 0.03 0.028728169 -2223.4237 -6.5643692 82.697813 905.2202 -2218.0896 + 350 0.035 0.02871707 -2223.2576 -8.3372672 80.122838 772.40218 -2218.0896 + 400 0.04 0.028706605 -2223.4037 -10.108553 82.389555 672.72236 -2218.0895 + 450 0.045 0.028701727 -2223.883 -11.816999 89.823176 595.82956 -2218.0894 + 500 0.05 0.028706691 -2224.6296 -13.411565 101.39804 536.65866 -2218.0894 + 550 0.055 0.028714065 -2225.5117 -14.854639 115.07511 491.25787 -2218.0893 + 600 0.06 0.028713691 -2226.3826 -16.123209 128.58093 459.82107 -2218.089 + 650 0.065 0.028713232 -2227.1333 -17.210742 140.22137 441.15183 -2218.089 + 700 0.07 0.02871245 -2227.7384 -18.142557 149.60156 426.80154 -2218.0889 + 750 0.075 0.028712431 -2228.2524 -18.984934 157.56849 413.61924 -2218.0891 + 800 0.08 0.02872489 -2228.7266 -19.793136 164.91833 408.49483 -2218.0892 + 850 0.085 0.028733709 -2229.1638 -20.569819 171.69348 407.47868 -2218.0894 + 900 0.09 0.028737031 -2229.5524 -21.287104 177.71981 400.24086 -2218.0894 + 950 0.095 0.028743446 -2229.9131 -21.938194 183.31613 390.46773 -2218.089 + 1000 0.1 0.028751809 -2230.2806 -22.545689 189.01672 383.80802 -2218.0888 +Loop time of 4.46096 on 1 procs for 1000 steps with 500 atoms + +Performance: 1.937 ns/day, 12.392 hours/ns, 224.167 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.0467 | 2.0467 | 2.0467 | 0.0 | 46.88 -Neigh | 0.015636 | 0.015636 | 0.015636 | 0.0 | 0.36 -Comm | 0.032918 | 0.032918 | 0.032918 | 0.0 | 0.75 -Output | 0.027737 | 0.027737 | 0.027737 | 0.0 | 0.64 -Modify | 2.2379 | 2.2379 | 2.2379 | 0.0 | 51.26 -Other | | 0.005233 | | | 0.12 +Pair | 2.0813 | 2.0813 | 2.0813 | 0.0 | 46.65 +Neigh | 0.016021 | 0.016021 | 0.016021 | 0.0 | 0.36 +Comm | 0.03261 | 0.03261 | 0.03261 | 0.0 | 0.73 +Output | 0.02771 | 0.02771 | 0.02771 | 0.0 | 0.62 +Modify | 2.2983 | 2.2983 | 2.2983 | 0.0 | 51.52 +Other | | 0.005103 | | | 0.11 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4 b/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4 similarity index 50% rename from examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4 rename to examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4 index 1724ef9df8..988fc04869 100644 --- a/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4 +++ b/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # fcc nickel in a 3d periodic box clear @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000827074 secs + create_atoms CPU = 0.000782013 secs # setting mass, mag. moments, and interactions for cobalt @@ -56,7 +56,7 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -81,42 +81,42 @@ Neighbor list info ... stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes -Step Time v_magnorm v_emag Temp v_tmag TotEng - 0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.0905 - 50 0.005 0.028732088 0.2980989 98.74184 -6680.4308 -2218.0904 - 100 0.01 0.02873076 -0.32911738 97.074246 6374.7026 -2218.09 - 150 0.015 0.028730298 -1.3537059 94.073558 1676.9365 -2218.0897 - 200 0.02 0.028733079 -2.6807428 89.419616 934.03305 -2218.0895 - 250 0.025 0.028735725 -4.2256641 84.074249 658.72816 -2218.0893 - 300 0.03 0.028728939 -5.9209085 80.063263 516.58161 -2218.0893 - 350 0.035 0.028716731 -7.6957087 79.36782 424.59625 -2218.0893 - 400 0.04 0.02871114 -9.4720832 83.055773 359.18204 -2218.0893 - 450 0.045 0.02870879 -11.19254 91.28713 312.02076 -2218.0891 - 500 0.05 0.028708873 -12.832707 103.50343 275.92991 -2218.0892 - 550 0.055 0.028710315 -14.370603 118.16778 248.59763 -2218.0893 - 600 0.06 0.028707016 -15.769641 132.83264 231.2886 -2218.089 - 650 0.065 0.028706727 -17.018362 145.39247 222.70304 -2218.0888 - 700 0.07 0.028710482 -18.137792 154.80131 219.85838 -2218.0889 - 750 0.075 0.028705169 -19.130471 160.53663 218.83811 -2218.0892 - 800 0.08 0.028695336 -19.988452 162.95918 215.21456 -2218.089 - 850 0.085 0.028688393 -20.758389 164.33238 210.21496 -2218.0889 - 900 0.09 0.028684101 -21.521505 167.76167 206.14977 -2218.089 - 950 0.095 0.028684705 -22.314351 174.918 201.65878 -2218.0891 - 1000 0.1 0.028691284 -23.080026 184.60192 195.8385 -2218.0893 -Loop time of 2.5947 on 4 procs for 1000 steps with 500 atoms - -Performance: 3.330 ns/day, 7.207 hours/ns, 385.402 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng + 0 0 0.028733803 -2224.5428 0.42125307 100.03408 -8603.706 -2218.0905 + 50 0.005 0.028732088 -2224.4593 0.26463371 98.74184 -13360.862 -2218.0904 + 100 0.01 0.02873076 -2224.3514 -0.36143851 97.074246 12749.405 -2218.09 + 150 0.015 0.028730298 -2224.1575 -1.3850362 94.073558 3353.8731 -2218.0897 + 200 0.02 0.028733079 -2223.8571 -2.7114965 89.419616 1868.0661 -2218.0895 + 250 0.025 0.028735725 -2223.5121 -4.2558913 84.074249 1317.4563 -2218.0893 + 300 0.03 0.028728939 -2223.2534 -5.9510826 80.063263 1033.1632 -2218.0893 + 350 0.035 0.028716731 -2223.2086 -7.7261895 79.36782 849.1925 -2218.0893 + 400 0.04 0.02871114 -2223.4464 -9.5023795 83.055773 718.36408 -2218.0893 + 450 0.045 0.02870879 -2223.9772 -11.222456 91.28713 624.04151 -2218.0891 + 500 0.05 0.028708873 -2224.7652 -12.862835 103.50343 551.85983 -2218.0892 + 550 0.055 0.028710315 -2225.7112 -14.401137 118.16778 497.19527 -2218.0893 + 600 0.06 0.028707016 -2226.6569 -15.799412 132.83264 462.57721 -2218.089 + 650 0.065 0.028706727 -2227.4667 -17.047289 145.39247 445.40608 -2218.0888 + 700 0.07 0.028710482 -2228.0737 -18.167238 154.80131 439.71677 -2218.0889 + 750 0.075 0.028705169 -2228.444 -19.160954 160.53663 437.67621 -2218.0892 + 800 0.08 0.028695336 -2228.6 -20.018327 162.95918 430.42912 -2218.089 + 850 0.085 0.028688393 -2228.6885 -20.787999 164.33238 420.42991 -2218.0889 + 900 0.09 0.028684101 -2228.9098 -21.551488 167.76167 412.29955 -2218.089 + 950 0.095 0.028684705 -2229.3715 -22.344783 174.918 403.31757 -2218.0891 + 1000 0.1 0.028691284 -2229.9963 -23.110976 184.60192 391.677 -2218.0893 +Loop time of 2.47906 on 4 procs for 1000 steps with 500 atoms + +Performance: 3.485 ns/day, 6.886 hours/ns, 403.379 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.56409 | 0.58139 | 0.605 | 2.0 | 22.41 -Neigh | 0.0039618 | 0.0041058 | 0.0042889 | 0.2 | 0.16 -Comm | 0.095324 | 0.12147 | 0.13892 | 4.8 | 4.68 -Output | 0.008945 | 0.0089793 | 0.0090477 | 0.0 | 0.35 -Modify | 1.8745 | 1.8765 | 1.8795 | 0.1 | 72.32 -Other | | 0.002217 | | | 0.09 +Pair | 0.56758 | 0.5737 | 0.58816 | 1.1 | 23.14 +Neigh | 0.0040202 | 0.0041578 | 0.0043211 | 0.2 | 0.17 +Comm | 0.095586 | 0.11185 | 0.11853 | 2.8 | 4.51 +Output | 0.0089667 | 0.0089974 | 0.0090702 | 0.0 | 0.36 +Modify | 1.7759 | 1.7783 | 1.7802 | 0.1 | 71.73 +Other | | 0.002029 | | | 0.08 Nlocal: 125 ave 139 max 112 min Histogram: 1 0 1 0 0 0 1 0 0 1 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1 b/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.1 similarity index 51% rename from examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1 rename to examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.1 index d5c38a9967..fa198eff46 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1 +++ b/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) units metal dimension 3 boundary p p p @@ -12,7 +12,7 @@ read_data Norm_randXY_8x8x32.data 1 by 1 by 1 MPI processor grid reading atoms ... 8192 atoms - read_data CPU = 0.0127251 secs + read_data CPU = 0.0118952 secs mass 1 58.93 @@ -41,8 +41,8 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo 10 -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -66,33 +66,28 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 19.68 | 19.68 | 19.68 Mbytes -Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0177864461018737 -1323.65841279979 1274.398774669 0 -36558.7284872918 - 10 0.001 0.0177864363786085 -1323.66900862123 1270.76616762926 0.0100007025152235 -36558.7231900452 - 20 0.002 0.0177864377251544 -1323.70032173151 1259.90270462032 0.0394803272360477 -36558.7075350597 - 30 0.003 0.0177864511986563 -1323.75117991179 1243.50772254923 0.0871132837928349 -36558.6821082609 - 40 0.004 0.0177864729727686 -1323.81992477224 1223.91535595806 0.150986538096776 -36558.6477386289 - 50 0.005 0.017786495620418 -1323.90456907402 1203.45497846157 0.22877054554493 -36558.6054195788 - 60 0.006 0.0177865119365897 -1324.00293472823 1183.95496070422 0.317876389336898 -36558.556239967 - 70 0.007 0.0177865186121948 -1324.11277680481 1166.52445270059 0.415601818818485 -36558.5013220755 - 80 0.008 0.0177865171615599 -1324.23190710734 1151.59958937508 0.519276751090729 -36558.4417598279 - 90 0.009 0.0177865117923882 -1324.35831839963 1139.14485136813 0.626407059487507 -36558.3785566998 - 100 0.01 0.0177865063215865 -1324.49029089774 1128.88117273962 0.734797362055872 -36558.3125725035 -Loop time of 14.8985 on 1 procs for 100 steps with 8192 atoms - -Performance: 0.058 ns/day, 413.847 hours/ns, 6.712 timesteps/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads +Per MPI rank memory allocation (min/avg/max) = 19.99 | 19.99 | 19.99 Mbytes +Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng + 0 0 0.0177864461018737 -37220.5576936917 -1323.65841279979 2548.797549338 0 -37220.5576936917 + 20 0.002 0.0177864377251544 -37220.5994965056 -1323.70032173151 2519.80540924064 0.0394803272360477 -37220.5576959255 + 40 0.004 0.0177864729727686 -37220.717561009 -1323.81992477223 2447.83071191612 0.150986538096776 -37220.5577010151 + 60 0.006 0.0177865119365897 -37220.8942652674 -1324.00293472823 2367.90992140844 0.317876389336898 -37220.5577073311 + 80 0.008 0.0177865171615599 -37221.1075079483 -1324.23190710734 2303.19917875015 0.519276751090729 -37220.5577133816 + 100 0.01 0.0177865063215865 -37221.3356992435 -1324.49029089774 2257.76234547925 0.734797362055872 -37220.5577179524 +Loop time of 14.8107 on 1 procs for 100 steps with 8192 atoms + +Performance: 0.058 ns/day, 411.409 hours/ns, 6.752 timesteps/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.5996 | 4.5996 | 4.5996 | 0.0 | 30.87 -Neigh | 3.6 | 3.6 | 3.6 | 0.0 | 24.16 -Comm | 0.057512 | 0.057512 | 0.057512 | 0.0 | 0.39 -Output | 2.4463 | 2.4463 | 2.4463 | 0.0 | 16.42 -Modify | 4.1766 | 4.1766 | 4.1766 | 0.0 | 28.03 -Other | | 0.01854 | | | 0.12 +Pair | 4.4899 | 4.4899 | 4.4899 | 0.0 | 30.32 +Neigh | 3.6436 | 3.6436 | 3.6436 | 0.0 | 24.60 +Comm | 0.05441 | 0.05441 | 0.05441 | 0.0 | 0.37 +Output | 2.4368 | 2.4368 | 2.4368 | 0.0 | 16.45 +Modify | 4.1707 | 4.1707 | 4.1707 | 0.0 | 28.16 +Other | | 0.01532 | | | 0.10 Nlocal: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -110,4 +105,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:15 +Total wall time: 0:00:14 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.4 similarity index 52% rename from examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 rename to examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.4 index decd7f66de..16be3ba1ab 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 +++ b/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) units metal dimension 3 boundary p p p @@ -12,7 +12,7 @@ read_data Norm_randXY_8x8x32.data 1 by 1 by 4 MPI processor grid reading atoms ... 8192 atoms - read_data CPU = 0.0103889 secs + read_data CPU = 0.0181651 secs mass 1 58.93 @@ -41,8 +41,8 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo 10 -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -66,33 +66,28 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 8.422 | 8.508 | 8.751 Mbytes -Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0177864461018739 -1323.65841279979 1274.398774669 0 -37220.5576936996 - 10 0.001 0.0177864050983603 -1323.66900862096 1270.76618998865 0.0100007022583634 -37220.5576943555 - 20 0.002 0.0177863936833753 -1323.70032172864 1259.90276925185 0.0394803245313843 -37220.5576959254 - 30 0.003 0.0177864120892274 -1323.75117990111 1243.50783331745 0.087113273744231 -37220.5576982173 - 40 0.004 0.0177864533855652 -1323.8199247464 1223.91551103958 0.150986513868405 -37220.557701015 - 50 0.005 0.0177865078997919 -1323.90456902433 1203.45516787752 0.228770499151177 -37220.5577041159 - 60 0.006 0.0177865576955448 -1324.0029346455 1183.95517338662 0.317876312538184 -37220.5577073314 - 70 0.007 0.0177865860816348 -1324.11277667948 1166.52467969539 0.415601703342581 -37220.5577104775 - 80 0.008 0.0177865881669081 -1324.23190693081 1151.59982868413 0.519276589926842 -37220.557713381 - 90 0.009 0.0177865780982769 -1324.35831816525 1139.14509878533 0.626406847905203 -37220.557715901 - 100 0.01 0.017786564605084 -1324.49029060173 1128.88143013641 0.734797098519806 -37220.557717952 -Loop time of 4.32342 on 4 procs for 100 steps with 8192 atoms - -Performance: 0.200 ns/day, 120.095 hours/ns, 23.130 timesteps/s +Per MPI rank memory allocation (min/avg/max) = 8.961 | 9.047 | 9.29 Mbytes +Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng + 0 0 0.0177864461018739 -37220.5576936996 -1323.65841279979 2548.797549338 0 -37220.5576936996 + 20 0.002 0.0177863936833753 -37220.5994965026 -1323.70032172864 2519.8055385037 0.0394803245313843 -37220.5576959254 + 40 0.004 0.0177864533855652 -37220.7175609833 -1323.8199247464 2447.83102207917 0.150986513868405 -37220.557701015 + 60 0.006 0.0177865576955448 -37220.8942651864 -1324.0029346455 2367.91034677324 0.317876312538184 -37220.5577073314 + 80 0.008 0.0177865881669081 -37221.1075077771 -1324.23190693081 2303.19965736826 0.519276589926842 -37220.557713381 + 100 0.01 0.017786564605084 -37221.335698964 -1324.49029060173 2257.76286027282 0.734797098519806 -37220.557717952 +Loop time of 4.28539 on 4 procs for 100 steps with 8192 atoms + +Performance: 0.202 ns/day, 119.039 hours/ns, 23.335 timesteps/s 99.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.185 | 1.1925 | 1.1991 | 0.5 | 27.58 -Neigh | 0.93459 | 0.93934 | 0.94983 | 0.6 | 21.73 -Comm | 0.042462 | 0.059373 | 0.069249 | 4.1 | 1.37 -Output | 0.61823 | 0.63273 | 0.64528 | 1.3 | 14.63 -Modify | 1.4827 | 1.4955 | 1.5099 | 0.8 | 34.59 -Other | | 0.003968 | | | 0.09 +Pair | 1.1858 | 1.19 | 1.1928 | 0.2 | 27.77 +Neigh | 0.95854 | 0.96256 | 0.96919 | 0.4 | 22.46 +Comm | 0.037895 | 0.047635 | 0.054238 | 2.8 | 1.11 +Output | 0.61455 | 0.62999 | 0.64348 | 1.4 | 14.70 +Modify | 1.4377 | 1.4509 | 1.4673 | 0.9 | 33.86 +Other | | 0.004326 | | | 0.10 Nlocal: 2048 ave 2061 max 2035 min Histogram: 1 0 0 1 0 0 1 0 0 1 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1 b/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.1 similarity index 54% rename from examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1 rename to examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.1 index c7544dedfa..f53db873ae 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1 +++ b/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # start a spin-lattice simulation from a data file units metal atom_style spin @@ -10,13 +10,13 @@ boundary p p p atom_modify map array read_restart restart_hcp_cobalt.equil -WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:742) +WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:752) restoring atom style spin from restart orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 1 by 1 MPI processor grid restoring pair style spin/exchange from restart 500 atoms - read_restart CPU = 0.000396967 secs + read_restart CPU = 0.00177002 secs # setting mass, mag. moments, and interactions @@ -47,8 +47,8 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo 10 -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -72,33 +72,28 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.816 | 6.816 | 6.816 Mbytes -Step Time v_magnorm v_emag v_tmag Temp TotEng - 1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2200.38241212222 - 1010 0.001 0.108317281393701 -10.7743543303502 2527.22692799144 0.146167392153018 -2200.3776953858 - 1020 0.002 0.108317318482233 -10.8022550516195 2509.47863584151 0.577304300153637 -2200.36374625815 - 1030 0.003 0.108317366763426 -10.8476659807571 2487.5614649682 1.27529086243277 -2200.34104256596 - 1040 0.004 0.108317415532953 -10.9092708333549 2463.97963921611 2.21443906326453 -2200.31024227618 - 1050 0.005 0.108317453851058 -10.98553406179 2440.70473642157 3.36396898978859 -2200.27211302201 - 1060 0.006 0.108317473584086 -11.0748008072977 2418.66477599297 4.68991434259399 -2200.22748216359 - 1070 0.007 0.108317471632913 -11.175325501803 2397.59274785581 6.15596240129541 -2200.17722244953 - 1080 0.008 0.108317450667394 -11.2852665400894 2376.32871275528 7.7237909750654 -2200.12225459883 - 1090 0.009 0.108317417687893 -11.4027246787047 2353.52646917989 9.35409156720424 -2200.06352807392 - 1100 0.01 0.108317381194814 -11.52585602487 2328.41541723561 11.0087303030003 -2200.0019646458 -Loop time of 0.964681 on 1 procs for 100 steps with 500 atoms - -Performance: 0.896 ns/day, 26.797 hours/ns, 103.661 timesteps/s +Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes +Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng + 1000 0 0.108317262557656 -2205.7648720089 -10.7649197733649 5076.84957372419 0 -2205.7648720089 + 1020 0.002 0.108317318482233 -2205.8021103803 -10.8022550516195 5018.95727168301 0.577304300153637 -2205.76487378396 + 1040 0.004 0.108317415532953 -2205.90771081135 -10.9092708333549 4927.95927843222 2.21443906326453 -2205.76487769286 + 1060 0.006 0.108317473584086 -2206.06738585221 -11.0748008072977 4837.32955198593 4.68991434259399 -2205.76488256723 + 1080 0.008 0.108317450667394 -2206.26307866122 -11.2852665400894 4752.65742551055 7.7237909750654 -2205.76488786887 + 1100 0.01 0.108317381194814 -2206.47496470578 -11.52585602487 4656.83083447122 11.0087303030003 -2205.76489265824 +Loop time of 0.984859 on 1 procs for 100 steps with 500 atoms + +Performance: 0.877 ns/day, 27.357 hours/ns, 101.537 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.29842 | 0.29842 | 0.29842 | 0.0 | 30.93 -Neigh | 0.25359 | 0.25359 | 0.25359 | 0.0 | 26.29 -Comm | 0.0069926 | 0.0069926 | 0.0069926 | 0.0 | 0.72 -Output | 0.14398 | 0.14398 | 0.14398 | 0.0 | 14.93 -Modify | 0.26045 | 0.26045 | 0.26045 | 0.0 | 27.00 -Other | | 0.001249 | | | 0.13 +Pair | 0.3014 | 0.3014 | 0.3014 | 0.0 | 30.60 +Neigh | 0.26063 | 0.26063 | 0.26063 | 0.0 | 26.46 +Comm | 0.0070357 | 0.0070357 | 0.0070357 | 0.0 | 0.71 +Output | 0.14148 | 0.14148 | 0.14148 | 0.0 | 14.37 +Modify | 0.27309 | 0.27309 | 0.27309 | 0.0 | 27.73 +Other | | 0.001222 | | | 0.12 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 b/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.4 similarity index 54% rename from examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 rename to examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.4 index 6443d341cd..274b58a16b 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 +++ b/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # start a spin-lattice simulation from a data file units metal atom_style spin @@ -15,7 +15,7 @@ read_restart restart_hcp_cobalt.equil 1 by 2 by 2 MPI processor grid restoring pair style spin/exchange from restart 500 atoms - read_restart CPU = 0.000922918 secs + read_restart CPU = 0.001544 secs # setting mass, mag. moments, and interactions @@ -46,8 +46,8 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo 10 -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -71,33 +71,28 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes -Step Time v_magnorm v_emag v_tmag Temp TotEng - 1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2205.7648720085 - 1010 0.001 0.108317290362529 -10.7743543303489 2527.22680531097 0.146167392137698 -2205.76487255096 - 1020 0.002 0.108317316207642 -10.8022550521284 2509.47840782645 0.577304308061779 -2205.76487378396 - 1030 0.003 0.108317335980455 -10.8476659832667 2487.56119588937 1.27529090130452 -2205.76487555634 - 1040 0.004 0.108317347902639 -10.9092708400684 2463.97936529674 2.21443916694928 -2205.76487769286 - 1050 0.005 0.108317349786635 -10.9855340757384 2440.7044253165 3.36396920446814 -2205.76488005291 - 1060 0.006 0.108317342445881 -11.0748008315013 2418.66438763214 4.68991471343994 -2205.76488256723 - 1070 0.007 0.10831733355314 -11.1753255362286 2397.59228728929 6.15596292529133 -2205.76488520046 - 1080 0.008 0.108317320750099 -11.2852665775656 2376.32820919279 7.7237915384778 -2205.76488786888 - 1090 0.009 0.108317304079233 -11.402724701646 2353.52588586648 9.35409189724323 -2205.7648904133 - 1100 0.01 0.108317284409678 -11.5258560062539 2328.41472376239 11.0087299868288 -2205.76489265829 -Loop time of 0.410707 on 4 procs for 100 steps with 500 atoms - -Performance: 2.104 ns/day, 11.409 hours/ns, 243.483 timesteps/s +Per MPI rank memory allocation (min/avg/max) = 7.324 | 7.324 | 7.324 Mbytes +Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng + 1000 0 0.108317262557656 -2205.7648720085 -10.7649197733649 5076.8495737242 0 -2205.7648720085 + 1020 0.002 0.108317316207642 -2205.8021103808 -10.8022550521284 5018.9568156529 0.577304308061779 -2205.76487378396 + 1040 0.004 0.108317347902639 -2205.90771081804 -10.9092708400684 4927.95873059348 2.21443916694928 -2205.76487769286 + 1060 0.006 0.108317342445881 -2206.06738587612 -11.0748008315013 4837.32877526428 4.68991471343994 -2205.76488256723 + 1080 0.008 0.108317320750099 -2206.26307869757 -11.2852665775656 4752.65641838558 7.7237915384778 -2205.76488786888 + 1100 0.01 0.108317284409678 -2206.47496468544 -11.5258560062539 4656.82944752479 11.0087299868288 -2205.76489265829 +Loop time of 0.431045 on 4 procs for 100 steps with 500 atoms + +Performance: 2.004 ns/day, 11.973 hours/ns, 231.995 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.083043 | 0.083714 | 0.084202 | 0.1 | 20.38 -Neigh | 0.063158 | 0.064429 | 0.065314 | 0.3 | 15.69 -Comm | 0.012237 | 0.013588 | 0.014798 | 0.8 | 3.31 -Output | 0.039088 | 0.040653 | 0.042176 | 0.6 | 9.90 -Modify | 0.20645 | 0.20795 | 0.20945 | 0.2 | 50.63 -Other | | 0.0003724 | | | 0.09 +Pair | 0.088207 | 0.088619 | 0.088949 | 0.1 | 20.56 +Neigh | 0.06517 | 0.066388 | 0.068188 | 0.5 | 15.40 +Comm | 0.01411 | 0.015963 | 0.017203 | 0.9 | 3.70 +Output | 0.040537 | 0.042234 | 0.043886 | 0.6 | 9.80 +Modify | 0.21579 | 0.21742 | 0.21891 | 0.2 | 50.44 +Other | | 0.0004218 | | | 0.10 Nlocal: 125 ave 127 max 122 min Histogram: 1 0 0 0 1 0 0 0 0 2 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1 b/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.1 similarity index 61% rename from examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1 rename to examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.1 index 9dbe1a3548..fc81b23cac 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1 +++ b/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # fcc cobalt in a 3d periodic box units metal @@ -18,7 +18,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000552893 secs + create_atoms CPU = 0.00110984 secs # setting mass, mag. moments, and interactions for cobalt @@ -51,7 +51,7 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo_style custom step time v_magnorm v_emag temp etotal +thermo_style custom step time v_magnorm pe v_emag temp etotal thermo 100 compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -71,32 +71,32 @@ Neighbor list info ... stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 Mbytes -Step Time v_magnorm v_emag Temp TotEng - 0 0 0.076558814 1.7982359 0 0.89911794 - 100 0.01 0.077628154 0.73387834 0 0.36693917 - 200 0.02 0.076678996 -0.4048463 0 -0.20242315 - 300 0.03 0.079174837 -1.3519103 0 -0.67595514 - 400 0.04 0.085031632 -3.0345702 0 -1.5172851 - 500 0.05 0.08702747 -4.0853256 0 -2.0426628 - 600 0.06 0.087066482 -5.259549 0 -2.6297745 - 700 0.07 0.089788894 -6.629076 0 -3.314538 - 800 0.08 0.091699611 -8.0574087 0 -4.0287043 - 900 0.09 0.090038899 -9.2012019 0 -4.600601 - 1000 0.1 0.093257309 -10.470452 0 -5.2352261 -Loop time of 3.37852 on 1 procs for 1000 steps with 500 atoms - -Performance: 2.557 ns/day, 9.385 hours/ns, 295.987 timesteps/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads +Step Time v_magnorm PotEng v_emag Temp TotEng + 0 0 0.076558814 1.7982359 1.7982359 0 1.7982359 + 100 0.01 0.077628154 0.73387834 0.73387834 0 0.73387834 + 200 0.02 0.076678996 -0.4048463 -0.4048463 0 -0.4048463 + 300 0.03 0.079174837 -1.3519103 -1.3519103 0 -1.3519103 + 400 0.04 0.085031632 -3.0345702 -3.0345702 0 -3.0345702 + 500 0.05 0.08702747 -4.0853256 -4.0853256 0 -4.0853256 + 600 0.06 0.087066482 -5.259549 -5.259549 0 -5.259549 + 700 0.07 0.089788894 -6.629076 -6.629076 0 -6.629076 + 800 0.08 0.091699611 -8.0574087 -8.0574087 0 -8.0574087 + 900 0.09 0.090038899 -9.2012019 -9.2012019 0 -9.2012019 + 1000 0.1 0.093257309 -10.470452 -10.470452 0 -10.470452 +Loop time of 3.38866 on 1 procs for 1000 steps with 500 atoms + +Performance: 2.550 ns/day, 9.413 hours/ns, 295.102 timesteps/s +99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.45808 | 0.45808 | 0.45808 | 0.0 | 13.56 +Pair | 0.46673 | 0.46673 | 0.46673 | 0.0 | 13.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.019707 | 0.019707 | 0.019707 | 0.0 | 0.58 -Output | 1.3865 | 1.3865 | 1.3865 | 0.0 | 41.04 -Modify | 1.5106 | 1.5106 | 1.5106 | 0.0 | 44.71 -Other | | 0.003624 | | | 0.11 +Comm | 0.019901 | 0.019901 | 0.019901 | 0.0 | 0.59 +Output | 1.3838 | 1.3838 | 1.3838 | 0.0 | 40.84 +Modify | 1.5145 | 1.5145 | 1.5145 | 0.0 | 44.69 +Other | | 0.003689 | | | 0.11 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -113,7 +113,6 @@ Neighbor list builds = 0 Dangerous builds = 0 write_restart restart_hcp_cobalt.equil - Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:03 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4 b/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.4 similarity index 61% rename from examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4 rename to examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.4 index cb98274603..607fd54dfa 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4 +++ b/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # fcc cobalt in a 3d periodic box units metal @@ -18,7 +18,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000751972 secs + create_atoms CPU = 0.000762224 secs # setting mass, mag. moments, and interactions for cobalt @@ -51,7 +51,7 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo_style custom step time v_magnorm v_emag temp etotal +thermo_style custom step time v_magnorm pe v_emag temp etotal thermo 100 compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -71,32 +71,32 @@ Neighbor list info ... stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.868 | 6.868 | 6.868 Mbytes -Step Time v_magnorm v_emag Temp TotEng - 0 0 0.076558814 1.7982359 0 1.7982359 - 100 0.01 0.078299981 0.88259584 0 0.88259584 - 200 0.02 0.081260508 -0.43484722 0 -0.43484722 - 300 0.03 0.081195603 -1.7408209 0 -1.7408209 - 400 0.04 0.087298495 -3.4139038 0 -3.4139038 - 500 0.05 0.087663924 -4.3766089 0 -4.3766089 - 600 0.06 0.091713683 -5.8534921 0 -5.8534921 - 700 0.07 0.093779119 -6.706628 0 -6.706628 - 800 0.08 0.097960611 -7.8688568 0 -7.8688568 - 900 0.09 0.10193463 -9.5888008 0 -9.5888008 - 1000 0.1 0.10831726 -10.76492 0 -10.76492 -Loop time of 1.70473 on 4 procs for 1000 steps with 500 atoms - -Performance: 5.068 ns/day, 4.735 hours/ns, 586.602 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +Step Time v_magnorm PotEng v_emag Temp TotEng + 0 0 0.076558814 1.7982359 1.7982359 0 1.7982359 + 100 0.01 0.078299981 0.88259584 0.88259584 0 0.88259584 + 200 0.02 0.081260508 -0.43484722 -0.43484722 0 -0.43484722 + 300 0.03 0.081195603 -1.7408209 -1.7408209 0 -1.7408209 + 400 0.04 0.087298495 -3.4139038 -3.4139038 0 -3.4139038 + 500 0.05 0.087663924 -4.3766089 -4.3766089 0 -4.3766089 + 600 0.06 0.091713683 -5.8534921 -5.8534921 0 -5.8534921 + 700 0.07 0.093779119 -6.706628 -6.706628 0 -6.706628 + 800 0.08 0.097960611 -7.8688568 -7.8688568 0 -7.8688568 + 900 0.09 0.10193463 -9.5888008 -9.5888008 0 -9.5888008 + 1000 0.1 0.10831726 -10.76492 -10.76492 0 -10.76492 +Loop time of 1.77116 on 4 procs for 1000 steps with 500 atoms + +Performance: 4.878 ns/day, 4.920 hours/ns, 564.603 timesteps/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.11636 | 0.11927 | 0.12069 | 0.5 | 7.00 +Pair | 0.11596 | 0.11824 | 0.12217 | 0.7 | 6.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.049208 | 0.052445 | 0.057424 | 1.4 | 3.08 -Output | 0.38579 | 0.40345 | 0.4199 | 2.0 | 23.67 -Modify | 1.1138 | 1.1282 | 1.1436 | 1.1 | 66.18 -Other | | 0.001322 | | | 0.08 +Comm | 0.05593 | 0.058951 | 0.062542 | 1.2 | 3.33 +Output | 0.38413 | 0.40227 | 0.41918 | 2.1 | 22.71 +Modify | 1.1736 | 1.1903 | 1.2068 | 1.2 | 67.20 +Other | | 0.001427 | | | 0.08 Nlocal: 125 ave 125 max 125 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -113,7 +113,6 @@ Neighbor list builds = 0 Dangerous builds = 0 write_restart restart_hcp_cobalt.equil - Please see the log.cite file for references relevant to this simulation Total wall 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zZ2TD(&QG8gLMfu{{p$aGX;$K#{dc2MvzDKKV_#aV!5(?~Hb#8}NzaJ!c9^{{pcXTlFnixXEre1;+dCun!HwL7@Aos@ z?X|PxI$*Esw|>jtGg~p*b&!077;lH!`vGbplp@+*9B&Qv7L!;UTnO(Kj3Qbtoy_rix_W* z+4~r3A(SH8-t|dVA>VV(*l)kJE8w{N+x=-jCInng!n}7G63&S6c9^}-p%y|ZqV4U{ zG&#Ja>B;^L-+gb1vLD?4a(|lZGXu>2FTA{hjz7cfeGRn`N)c`E;o74M-mRXsKjDy2 zXKdQL{eEXFcY9#DFBaBrk3qBdJ=8)dMYO%bJsZwG=zq4~|C;*Fy^5#z^RXOTxO4ea tjPwjIuh8uM47CtS5pA#0Tdiq#WuNc&U*q2V!0goio!<=B6e}U@1pwaD6X5^= literal 0 HcmV?d00001 diff --git a/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 b/examples/SPIN/setforce_spin/log.30Mar20.spin.setforce.g++.1 similarity index 69% rename from examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 rename to examples/SPIN/setforce_spin/log.30Mar20.spin.setforce.g++.1 index ed5c037feb..365482cec8 100644 --- a/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 +++ b/examples/SPIN/setforce_spin/log.30Mar20.spin.setforce.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) units metal dimension 3 @@ -18,10 +18,10 @@ region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0 region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0 create_atoms 1 region reg1 Created 120 atoms - create_atoms CPU = 0.000998974 secs + create_atoms CPU = 0.001055 secs create_atoms 2 region reg2 Created 80 atoms - create_atoms CPU = 4.1008e-05 secs + create_atoms CPU = 0.000218153 secs # setting mass, mag. moments, and interactions for bcc iron @@ -59,7 +59,7 @@ variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] thermo 100 -thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal +thermo_style custom step time v_magx v_magz v_magnorm v_tmag pe v_emag etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -68,7 +68,7 @@ dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[ min_style spin min_modify alpha_damp 1.0 discrete_factor 20.0 minimize 1.0e-16 1.0e-16 1000 100 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -87,26 +87,26 @@ Neighbor list info ... stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 7.215 | 7.215 | 7.215 Mbytes -Step Time v_magx v_magz v_magnorm v_tmag TotEng - 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 24.9364200982478 0.121881906963737 - 100 0.01 0.000616167502203097 0.594467364025194 0.594498630048783 0.00188964439583802 0.0371335982020527 - 200 0.02 0.000498981016106215 0.595175581059792 0.595218717456538 0.000158614984300385 0.036877233648055 - 300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182375 - 400 0.04 7.98967577397158e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548781 - 500 0.05 2.9121648914103e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239539 - 600 0.06 1.04772320898497e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.0368524982492743 - 700 0.07 3.74634771616422e-06 0.595404627382825 0.595449536940641 2.63852407890463e-09 0.036852494912626 - 800 0.08 1.33525617457914e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963445 - 900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440918 - 1000 0.1 1.68843135202601e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.036852494437518 -Loop time of 0.0966749 on 1 procs for 1000 steps with 200 atoms +Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng + 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 49.8728401964955 0.251043691626527 0.251043691626527 0.251043691626527 + 100 0.01 0.000616167502203097 0.594467364025194 0.594498630048783 0.00377928879167604 0.0834709010541719 0.0834709010541712 0.0834709010541719 + 200 0.02 0.000498981016106215 0.595175581059792 0.595218717456538 0.00031722996860077 0.0832283413495717 0.0832283413495712 0.0832283413495717 + 300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 2.88909782484355e-05 0.0832377953250733 0.0832377953250725 0.0832377953250733 + 400 0.04 7.98967577397158e-05 0.595395828381057 0.595440657806237 3.01443565415194e-06 0.083244344104517 0.0832443441045165 0.083244344104517 + 500 0.05 2.9121648914103e-05 0.595403174462525 0.595448064489507 3.48660949086791e-07 0.083246108993562 0.0832461089935612 0.083246108993562 + 600 0.06 1.04772320898497e-05 0.595404457003426 0.595449362424563 4.24408428996442e-08 0.0832465159731265 0.0832465159731254 0.0832465159731265 + 700 0.07 3.74634771616422e-06 0.595404627382825 0.595449536940641 5.27704815780927e-09 0.083246603592368 0.0832466035923677 0.083246603592368 + 800 0.08 1.33525617457914e-06 0.595404626884198 0.595449537611055 6.61545013399702e-10 0.0832466213447961 0.0832466213447953 0.0832466213447961 + 900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 8.31880890514288e-11 0.0832466246300996 0.083246624630099 0.0832466246300996 + 1000 0.1 1.68843135202601e-07 0.59540460640039 0.595449517580793 1.04726516235783e-11 0.083246625128602 0.0832466251286012 0.083246625128602 +Loop time of 0.0999272 on 1 procs for 1000 steps with 200 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 0.121881906964 0.0368524944375 0.0368524944375 + 0.251043691627 0.0832466251273 0.0832466251286 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -115,12 +115,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.08679 | 0.08679 | 0.08679 | 0.0 | 89.77 +Pair | 0.089765 | 0.089765 | 0.089765 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.08 -Output | 0.0033231 | 0.0033231 | 0.0033231 | 0.0 | 3.44 -Modify | 0.0022919 | 0.0022919 | 0.0022919 | 0.0 | 2.37 -Other | | 0.004197 | | | 4.34 +Comm | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.07 +Output | 0.0033209 | 0.0033209 | 0.0033209 | 0.0 | 3.32 +Modify | 0.0024664 | 0.0024664 | 0.0024664 | 0.0 | 2.47 +Other | | 0.004302 | | | 4.30 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 b/examples/SPIN/setforce_spin/log.30Mar20.spin.setforce.g++.4 similarity index 58% rename from examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 rename to examples/SPIN/setforce_spin/log.30Mar20.spin.setforce.g++.4 index 4ce1497957..c59fb96bc5 100644 --- a/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 +++ b/examples/SPIN/setforce_spin/log.30Mar20.spin.setforce.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) units metal dimension 3 @@ -18,10 +18,10 @@ region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0 region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0 create_atoms 1 region reg1 Created 120 atoms - create_atoms CPU = 0.000770092 secs + create_atoms CPU = 0.000792027 secs create_atoms 2 region reg2 Created 80 atoms - create_atoms CPU = 7.9155e-05 secs + create_atoms CPU = 0.000160933 secs # setting mass, mag. moments, and interactions for bcc iron @@ -59,7 +59,7 @@ variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] thermo 100 -thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal +thermo_style custom step time v_magx v_magz v_magnorm v_tmag pe v_emag etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -68,7 +68,7 @@ dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[ min_style spin min_modify alpha_damp 1.0 discrete_factor 20.0 minimize 1.0e-16 1.0e-16 1000 100 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -87,26 +87,26 @@ Neighbor list info ... stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 7.2 | 7.2 | 7.2 Mbytes -Step Time v_magx v_magz v_magnorm v_tmag TotEng - 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 21.735436446264 0.251043691626527 - 100 0.01 -0.00116085697754605 0.590264559350799 0.590315072966953 0.00283413081085227 0.0846048989956832 - 200 0.02 -0.000147570523236238 0.5896197627388 0.589686497206689 0.000451051163122381 0.0839054390713705 - 300 0.03 2.64982966536902e-05 0.59002969475615 0.590102003120244 5.22539631503911e-05 0.0838351677819014 - 400 0.04 1.77805448780033e-05 0.590195117338991 0.590268726215095 4.46490059775722e-06 0.0838382933245032 - 500 0.05 6.71566571038784e-06 0.590243842081075 0.590317756995865 3.63227563542099e-07 0.0838411433937997 - 600 0.06 2.2410340743112e-06 0.590257551861528 0.590331542128336 2.99360370345601e-08 0.0838420708305252 - 700 0.07 7.12179152897591e-07 0.5902614042958 0.590335413637884 2.51559188415894e-09 0.0838423375091767 - 800 0.08 2.20574733079126e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463497 - 900 0.09 6.72564339365689e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620728 - 1000 0.1 2.03001940390912e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944951 -Loop time of 0.0617704 on 4 procs for 1000 steps with 200 atoms - -98.7% CPU use with 4 MPI tasks x no OpenMP threads +Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng + 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 49.8728401964955 0.251043691626527 0.251043691626527 0.251043691626527 + 100 0.01 0.000616167502203098 0.594467364025194 0.594498630048784 0.00377928879167604 0.0834709010541715 0.0834709010541708 0.0834709010541715 + 200 0.02 0.000498981016106215 0.595175581059791 0.595218717456538 0.00031722996860077 0.0832283413495714 0.0832283413495707 0.0832283413495714 + 300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 2.88909782484355e-05 0.0832377953250728 0.0832377953250722 0.0832377953250728 + 400 0.04 7.9896757739716e-05 0.595395828381057 0.595440657806237 3.01443565415194e-06 0.0832443441045167 0.0832443441045159 0.0832443441045167 + 500 0.05 2.91216489141033e-05 0.595403174462525 0.595448064489507 3.48660949086791e-07 0.0832461089935615 0.0832461089935607 0.0832461089935615 + 600 0.06 1.04772320898493e-05 0.595404457003426 0.595449362424563 4.24408428996442e-08 0.0832465159731258 0.0832465159731252 0.0832465159731258 + 700 0.07 3.74634771616408e-06 0.595404627382825 0.59544953694064 5.27704815780927e-09 0.0832466035923679 0.0832466035923672 0.0832466035923679 + 800 0.08 1.33525617457997e-06 0.595404626884198 0.595449537611055 6.61545013399702e-10 0.0832466213447956 0.0832466213447949 0.0832466213447956 + 900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 8.31880890514289e-11 0.0832466246300992 0.0832466246300985 0.0832466246300992 + 1000 0.1 1.68843135202462e-07 0.59540460640039 0.595449517580793 1.04726516235783e-11 0.0832466251286016 0.083246625128601 0.0832466251286016 +Loop time of 0.0425889 on 4 procs for 1000 steps with 200 atoms + +99.8% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 0.251043691627 0.0838424398641 0.0838424398945 + 0.251043691627 0.0832466251273 0.0832466251286 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -115,12 +115,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.023753 | 0.029762 | 0.035936 | 3.3 | 48.18 +Pair | 0.021537 | 0.022273 | 0.022721 | 0.3 | 52.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.011783 | 0.019131 | 0.025404 | 4.3 | 30.97 -Output | 0.0019517 | 0.0019774 | 0.0020368 | 0.1 | 3.20 -Modify | 0.0006361 | 0.00087249 | 0.0011525 | 0.0 | 1.41 -Other | | 0.01003 | | | 16.23 +Comm | 0.0090227 | 0.010484 | 0.011241 | 0.9 | 24.62 +Output | 0.0012829 | 0.0012937 | 0.001322 | 0.0 | 3.04 +Modify | 0.00059366 | 0.00065958 | 0.00074434 | 0.0 | 1.55 +Other | | 0.007879 | | | 18.50 Nlocal: 50 ave 50 max 50 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1 b/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min.g++.1 similarity index 51% rename from examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1 rename to examples/SPIN/spinmin/log.30Mar20.spin.bfo_min.g++.1 index 61b6ad8700..67fa287584 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1 +++ b/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bfo in a 3d periodic box units metal @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00107217 secs + create_atoms CPU = 0.00263715 secs # setting mass, mag. moments, and interactions for bcc iron @@ -60,10 +60,10 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3 min_style spin min_modify alpha_damp 1.0 discrete_factor 10.0 minimize 1.0e-10 0.0 1000 100 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -88,35 +88,35 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0100717228668283 -0.163834417271778 14831.3069413956 0 -0.0819172086358848 - 50 0.005 0.000106105812337003 -128.307447484203 0.104264818055985 0 -64.1537237421011 - 100 0.01 7.95347901119144e-06 -131.449389798071 0.0221943604064967 0 -65.7246948990356 - 150 0.015 5.63006161138875e-07 -132.296453030419 0.0085472877724348 0 -66.1482265152089 - 200 0.02 5.07390677383517e-07 -132.622857703805 0.00361380451198708 0 -66.3114288519012 - 250 0.025 3.28458336892231e-07 -132.774411992703 0.00187753161968493 0 -66.3872059963511 - 300 0.03 1.93294839202864e-07 -132.861283726084 0.00121374398924599 0 -66.4306418630428 - 350 0.035 1.13872157437693e-07 -132.923137019136 0.000954736871701507 0 -66.4615685095675 - 400 0.04 6.42075545620808e-08 -132.975239148591 0.000854064736183609 0 -66.4876195742954 - 450 0.045 3.44210513403008e-08 -133.023523287306 0.000812909459005007 0 -66.5117616436536 - 500 0.05 1.80394981485933e-08 -133.070071976252 0.000789742875305133 0 -66.5350359881254 - 550 0.055 9.54697157105863e-09 -133.11541233939 0.000769860218895372 0 -66.5577061696963 - 600 0.06 5.22455110720346e-09 -133.159676447906 0.000752941158466282 0 -66.5798382239526 - 650 0.065 2.95172977724016e-09 -133.203196195612 0.000745065216626277 0 -66.6015980978057 - 700 0.07 1.6727567441294e-09 -133.246696814329 0.000752898926000619 0 -66.6233484071653 - 750 0.075 9.17127001723567e-10 -133.291227007554 0.000780491405791262 0 -66.6456135037769 - 800 0.08 4.72669535949609e-10 -133.337962593396 0.000827942834401386 0 -66.6689812966976 - 850 0.085 2.25696738407094e-10 -133.387945245851 0.000890246383931885 0 -66.6939726229243 - 900 0.09 1.0030717061716e-10 -133.441737087546 0.000955403731484674 0 -66.720868543773 - 950 0.095 4.19867626359036e-11 -133.498969798312 0.00100352240545389 0 -66.7494848991554 - 1000 0.1 1.64283478182092e-11 -133.557979904763 0.00101162410316333 0 -66.7789899523816 -Loop time of 9.23057 on 1 procs for 1000 steps with 5780 atoms - -99.9% CPU use with 1 MPI tasks x no OpenMP threads + 0 0 0.0100717228668283 -0.157514482753577 29662.6138827913 0 -0.157514482753568 + 50 0.005 0.000106105812337003 -128.302297864595 0.20852963611197 0 -128.302297864593 + 100 0.01 7.95347901119144e-06 -131.443802454864 0.0443887208129934 0 -131.443802454864 + 150 0.015 5.63006161138875e-07 -132.290742445363 0.0170945755448696 0 -132.290742445362 + 200 0.02 5.07390677383517e-07 -132.617042381797 0.00722760902397416 0 -132.617042381794 + 250 0.025 3.28458336892231e-07 -132.768391387196 0.00375506323936985 0 -132.768391387196 + 300 0.03 1.93294839202864e-07 -132.855050448035 0.00242748797849198 0 -132.855050448037 + 350 0.035 1.13872157437693e-07 -132.916721243295 0.00190947374340301 0 -132.916721243294 + 400 0.04 6.42075545620808e-08 -132.968673717532 0.00170812947236722 0 -132.968673717531 + 450 0.045 3.44210513403008e-08 -133.016835853948 0.00162581891801001 0 -133.01683585395 + 500 0.05 1.80394981485933e-08 -133.063285618522 0.00157948575061027 0 -133.063285618521 + 550 0.055 9.54697157105863e-09 -133.108546735844 0.00153972043779074 0 -133.108546735848 + 600 0.06 5.22455110720346e-09 -133.152747376224 0.00150588231693256 0 -133.152747376224 + 650 0.065 2.95172977724016e-09 -133.196213916157 0.00149013043325255 0 -133.196213916157 + 700 0.07 1.6727567441294e-09 -133.239664937213 0.00150579785200124 0 -133.239664937215 + 750 0.075 9.17127001723567e-10 -133.284143160988 0.00156098281158252 0 -133.284143160988 + 800 0.08 4.72669535949609e-10 -133.330821565019 0.00165588566880277 0 -133.330821565018 + 850 0.085 2.25696738407094e-10 -133.380744852994 0.00178049276786377 0 -133.380744852991 + 900 0.09 1.0030717061716e-10 -133.434486347662 0.00191080746296935 0 -133.434486347662 + 950 0.095 4.19867626359036e-11 -133.491696918799 0.00200704481090777 0 -133.491696918798 + 1000 0.1 1.64283478182092e-11 -133.550734414677 0.00202324820632667 0 -133.550734414676 +Loop time of 9.33368 on 1 procs for 1000 steps with 5780 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -0.0819172086359 -66.778399627 -66.7789899524 + -0.157514482754 -133.549552626 -133.550734415 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -125,12 +125,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.7576 | 8.7576 | 8.7576 | 0.0 | 94.88 +Pair | 8.8542 | 8.8542 | 8.8542 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.023815 | 0.023815 | 0.023815 | 0.0 | 0.26 -Output | 0.31665 | 0.31665 | 0.31665 | 0.0 | 3.43 -Modify | 0.029446 | 0.029446 | 0.029446 | 0.0 | 0.32 -Other | | 0.1031 | | | 1.12 +Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 0.25 +Output | 0.31765 | 0.31765 | 0.31765 | 0.0 | 3.40 +Modify | 0.034948 | 0.034948 | 0.034948 | 0.0 | 0.37 +Other | | 0.1033 | | | 1.11 Nlocal: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4 b/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min.g++.4 similarity index 52% rename from examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4 rename to examples/SPIN/spinmin/log.30Mar20.spin.bfo_min.g++.4 index efc4628b9e..1f4dd6e356 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4 +++ b/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bfo in a 3d periodic box units metal @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00102711 secs + create_atoms CPU = 0.00143695 secs # setting mass, mag. moments, and interactions for bcc iron @@ -60,10 +60,10 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3 min_style spin min_modify alpha_damp 1.0 discrete_factor 10.0 minimize 1.0e-10 0.0 1000 100 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -88,35 +88,35 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0100717228668283 -0.162177519662199 14970.709092345 0 -0.157514482753586 - 50 0.005 0.000134061770654521 -128.226118665465 0.102634444037434 0 -128.286182424672 - 100 0.01 7.67769618983817e-06 -131.374599259781 0.0222596977749883 0 -131.428418504308 - 150 0.015 6.02904602224806e-07 -132.224372015825 0.00974271828169071 0 -132.273190134602 - 200 0.02 6.50197247050491e-07 -132.573383315469 0.00374227079785921 0 -132.617565541034 - 250 0.025 4.4053438575152e-07 -132.729743470508 0.0019334097282578 0 -132.770567114743 - 300 0.03 2.78356316513274e-07 -132.819255077939 0.00124938353773497 0 -132.857574876413 - 350 0.035 1.79684785125388e-07 -132.882714312877 0.000973166792896165 0 -132.919261229742 - 400 0.04 1.10949878459078e-07 -132.935357748213 0.000852955460997588 0 -132.970786605995 - 450 0.045 6.49064465617817e-08 -132.982991683198 0.000790741148426224 0 -133.017887798927 - 500 0.05 3.70514666559952e-08 -133.027689959766 0.00074794913288275 0 -133.06256199189 - 550 0.055 2.12433814830885e-08 -133.070148920145 0.00071263732127117 0 -133.105417593745 - 600 0.06 1.24676590171361e-08 -133.110772798503 0.000685051841817325 0 -133.14676746928 - 650 0.065 7.53611859129351e-09 -133.150126417754 0.000669443562813208 0 -133.187094895708 - 700 0.07 4.63539338651321e-09 -133.189024073453 0.000669619853917953 0 -133.227152349439 - 750 0.075 2.82145833974835e-09 -133.22844627026 0.000687338035086961 0 -133.267881315198 - 800 0.08 1.64378151566173e-09 -133.269413776733 0.000722197692175127 0 -133.310284062463 - 850 0.085 8.883310104497e-10 -133.312863108454 0.000771645398804486 0 -133.355293578462 - 900 0.09 4.33874801863461e-10 -133.359507749172 0.000830255722998156 0 -133.403626236688 - 950 0.095 1.8812784924272e-10 -133.409630495316 0.000888348219681112 0 -133.455560507802 - 1000 0.1 7.17748875671948e-11 -133.462806227865 0.000931427722404681 0 -133.510640942679 -Loop time of 2.53419 on 4 procs for 1000 steps with 5780 atoms + 0 0 0.0100717228668283 -0.157514482753577 29662.6138827912 0 -0.157514482753586 + 50 0.005 0.000106105812337003 -128.302297864594 0.20852963611197 0 -128.302297864594 + 100 0.01 7.95347901119157e-06 -131.443802454864 0.0443887208129933 0 -131.443802454864 + 150 0.015 5.63006161138918e-07 -132.290742445363 0.0170945755448696 0 -132.290742445363 + 200 0.02 5.07390677383159e-07 -132.617042381796 0.00722760902397417 0 -132.617042381796 + 250 0.025 3.28458336892466e-07 -132.768391387196 0.00375506323936985 0 -132.768391387196 + 300 0.03 1.93294839202718e-07 -132.855050448036 0.00242748797849197 0 -132.855050448035 + 350 0.035 1.1387215743759e-07 -132.916721243294 0.00190947374340302 0 -132.916721243294 + 400 0.04 6.42075545625297e-08 -132.968673717531 0.00170812947236721 0 -132.968673717531 + 450 0.045 3.44210513402635e-08 -133.016835853948 0.00162581891801002 0 -133.016835853949 + 500 0.05 1.80394981487191e-08 -133.063285618522 0.00157948575061026 0 -133.063285618522 + 550 0.055 9.54697157097866e-09 -133.108546735845 0.00153972043779074 0 -133.108546735845 + 600 0.06 5.22455110708009e-09 -133.152747376224 0.00150588231693256 0 -133.152747376224 + 650 0.065 2.95172977729162e-09 -133.196213916157 0.00149013043325256 0 -133.196213916158 + 700 0.07 1.67275674393186e-09 -133.239664937213 0.00150579785200123 0 -133.239664937213 + 750 0.075 9.17127001716818e-10 -133.284143160989 0.00156098281158253 0 -133.284143160988 + 800 0.08 4.72669535990986e-10 -133.330821565019 0.00165588566880277 0 -133.330821565018 + 850 0.085 2.25696738737671e-10 -133.380744852993 0.00178049276786377 0 -133.380744852993 + 900 0.09 1.00307170296094e-10 -133.434486347661 0.00191080746296935 0 -133.434486347661 + 950 0.095 4.19867626693269e-11 -133.4916969188 0.00200704481090778 0 -133.4916969188 + 1000 0.1 1.64283481770759e-11 -133.550734414677 0.00202324820632667 0 -133.550734414677 +Loop time of 2.5017 on 4 procs for 1000 steps with 5780 atoms 99.9% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -0.157514482754 -133.509516066 -133.510640943 + -0.157514482754 -133.549552626 -133.550734415 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -125,12 +125,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2697 | 2.2995 | 2.3564 | 2.2 | 90.74 +Pair | 2.2676 | 2.2956 | 2.3111 | 1.1 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.05711 | 0.11414 | 0.14368 | 10.1 | 4.50 -Output | 0.084883 | 0.084915 | 0.084985 | 0.0 | 3.35 -Modify | 0.0071826 | 0.0072024 | 0.0072234 | 0.0 | 0.28 -Other | | 0.02847 | | | 1.12 +Comm | 0.066787 | 0.08206 | 0.11001 | 5.9 | 3.28 +Output | 0.085784 | 0.085815 | 0.085896 | 0.0 | 3.43 +Modify | 0.0082495 | 0.0087934 | 0.010231 | 0.9 | 0.35 +Other | | 0.02939 | | | 1.17 Nlocal: 1445 ave 1445 max 1445 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 b/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_cg.g++.1 similarity index 65% rename from examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 rename to examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_cg.g++.1 index ffd244b146..2e5f184ce0 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 +++ b/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_cg.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bfo in a 3d periodic box units metal @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00135589 secs + create_atoms CPU = 0.00265002 secs # setting mass, mag. moments, and interactions for bcc iron @@ -59,11 +59,11 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3 min_style spin/cg # min_modify line spin_none discrete_factor 10.0 minimize 1.0e-10 1.0e-10 1000 100 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190) WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -88,25 +88,25 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0100717228668283 -0.163834417271778 14831.3069413956 0 -0.0819172086358848 - 100 0.01 8.80197005314557e-06 -132.80634639767 0.00226660536216922 0 -66.4031731988347 - 200 0.02 6.70903250218956e-06 -133.127078243354 0.00103783628361662 0 -66.563539121677 - 300 0.03 4.5381603452565e-06 -133.471076972345 0.00144833375067451 0 -66.7355384861738 - 400 0.04 9.04820921016732e-07 -133.767843456662 0.000682239601485924 0 -66.8839217283314 - 500 0.05 1.6866160174916e-06 -133.893922160731 0.00032462625992713 0 -66.946961080365 - 600 0.06 1.78038217785001e-06 -133.957222680701 0.000160730704849448 0 -66.9786113403509 - 700 0.07 1.49199057723078e-06 -133.987255887786 7.39864656758093e-05 0 -66.9936279438931 - 800 0.08 1.15173756711067e-06 -134.000921126053 3.33959465206462e-05 0 -67.0004605630278 - 900 0.09 8.48526364752965e-07 -134.007049858868 1.49345737358251e-05 0 -67.0035249294347 - 1000 0.1 6.10346492876059e-07 -134.009791515671 6.71648807105468e-06 0 -67.0048957578347 -Loop time of 9.4449 on 1 procs for 1000 steps with 5780 atoms + 0 0 0.0100717228668283 -0.157514482753577 29662.6138827913 0 -0.157514482753568 + 100 0.01 8.80197005314557e-06 -132.800575336655 0.00453321072433843 0 -132.800575336654 + 200 0.02 6.70903250218956e-06 -133.121000843933 0.00207567256723324 0 -133.121000843933 + 300 0.03 4.5381603452565e-06 -133.464726217611 0.00289666750134901 0 -133.464726217614 + 400 0.04 9.04820921016732e-07 -133.762019235444 0.00136447920297185 0 -133.762019235444 + 500 0.05 1.6866160174916e-06 -133.88833778215 0.00064925251985426 0 -133.888337782148 + 600 0.06 1.78038217785001e-06 -133.951571511609 0.000321461409698896 0 -133.951571511609 + 700 0.07 1.49199057723078e-06 -133.981489428218 0.000147972931351619 0 -133.981489428217 + 800 0.08 1.15173756711067e-06 -133.99509691648 6.67918930412923e-05 0 -133.995096916483 + 900 0.09 8.48526364752965e-07 -134.001205290718 2.98691474716501e-05 0 -134.001205290719 + 1000 0.1 6.10346492876059e-07 -134.00394062735 1.34329761421094e-05 0 -134.003940627348 +Loop time of 9.56002 on 1 procs for 1000 steps with 5780 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -0.0819172086359 -67.0048809251 -67.0048957578 + -0.157514482754 -134.00391102 -134.003940627 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 2.122e-314 0 @@ -115,12 +115,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.7686 | 8.7686 | 8.7686 | 0.0 | 92.84 +Pair | 8.8771 | 8.8771 | 8.8771 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.02386 | 0.02386 | 0.02386 | 0.0 | 0.25 -Output | 0.31808 | 0.31808 | 0.31808 | 0.0 | 3.37 -Modify | 0.029416 | 0.029416 | 0.029416 | 0.0 | 0.31 -Other | | 0.305 | | | 3.23 +Comm | 0.023437 | 0.023437 | 0.023437 | 0.0 | 0.25 +Output | 0.32043 | 0.32043 | 0.32043 | 0.0 | 3.35 +Modify | 0.034444 | 0.034444 | 0.034444 | 0.0 | 0.36 +Other | | 0.3046 | | | 3.19 Nlocal: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 b/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_cg.g++.4 similarity index 64% rename from examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 rename to examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_cg.g++.4 index 730bf477d4..087e5072c3 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 +++ b/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_cg.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bfo in a 3d periodic box units metal @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00138712 secs + create_atoms CPU = 0.00109196 secs # setting mass, mag. moments, and interactions for bcc iron @@ -59,11 +59,11 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3 min_style spin/cg # min_modify line spin_none discrete_factor 10.0 minimize 1.0e-10 1.0e-10 1000 100 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190) WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -88,25 +88,25 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0100717228668283 -0.162177519662199 14970.709092345 0 -0.157514482753586 - 100 0.01 8.97646420936397e-06 -132.756468673032 0.00226858475243123 0 -132.79881239587 - 200 0.02 5.7049674439631e-06 -133.065966570145 0.000924384747875186 0 -133.105411060402 - 300 0.03 7.08166486348038e-06 -133.359072681024 0.00128114254070688 0 -133.406669528642 - 400 0.04 4.60224970353229e-06 -133.668643035703 0.000822334798448062 0 -133.725353643022 - 500 0.05 3.13737045264193e-06 -133.819548711647 0.000369678417461456 0 -133.878037514585 - 600 0.06 2.55239214469856e-06 -133.889302880669 0.0001696142482835 0 -133.948327309746 - 700 0.07 1.92236411979341e-06 -133.920147501261 7.31985644003847e-05 0 -133.979597440788 - 800 0.08 1.40879742055238e-06 -133.933445418833 3.19349095035109e-05 0 -133.993344750158 - 900 0.09 1.02629246257047e-06 -133.939321574068 1.44399877051467e-05 0 -133.999611147322 - 1000 0.1 7.52253147824893e-07 -133.942032102451 6.85789018963965e-06 0 -134.002604512509 -Loop time of 2.49676 on 4 procs for 1000 steps with 5780 atoms - -100.0% CPU use with 4 MPI tasks x no OpenMP threads + 0 0 0.0100717228668283 -0.157514482753577 29662.6138827912 0 -0.157514482753586 + 100 0.01 8.80197005315463e-06 -132.800575336655 0.00453321072433844 0 -132.800575336655 + 200 0.02 6.7090325022051e-06 -133.121000843933 0.00207567256723326 0 -133.121000843933 + 300 0.03 4.53816034526952e-06 -133.464726217612 0.00289666750134902 0 -133.464726217612 + 400 0.04 9.04820921046463e-07 -133.762019235443 0.00136447920297183 0 -133.762019235443 + 500 0.05 1.68661601751279e-06 -133.888337782149 0.00064925251985426 0 -133.888337782149 + 600 0.06 1.78038217786708e-06 -133.951571511608 0.000321461409698895 0 -133.951571511608 + 700 0.07 1.4919905772389e-06 -133.981489428217 0.000147972931351615 0 -133.981489428218 + 800 0.08 1.15173756711682e-06 -133.995096916479 6.67918930412913e-05 0 -133.99509691648 + 900 0.09 8.48526364761828e-07 -134.001205290718 2.98691474716502e-05 0 -134.001205290718 + 1000 0.1 6.10346492874848e-07 -134.00394062735 1.34329761421094e-05 0 -134.00394062735 +Loop time of 2.54966 on 4 procs for 1000 steps with 5780 atoms + +99.9% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -0.157514482754 -134.00257032 -134.002604513 + -0.157514482754 -134.00391102 -134.003940627 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -115,12 +115,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2509 | 2.2589 | 2.2629 | 0.3 | 90.47 +Pair | 2.2558 | 2.2844 | 2.3289 | 1.9 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.06036 | 0.064254 | 0.072356 | 1.9 | 2.57 -Output | 0.084002 | 0.085009 | 0.085985 | 0.3 | 3.40 -Modify | 0.0072496 | 0.0072694 | 0.0073116 | 0.0 | 0.29 -Other | | 0.08134 | | | 3.26 +Comm | 0.048988 | 0.093425 | 0.12194 | 9.5 | 3.66 +Output | 0.082843 | 0.083898 | 0.084919 | 0.3 | 3.29 +Modify | 0.0081415 | 0.0082042 | 0.0082667 | 0.1 | 0.32 +Other | | 0.07977 | | | 3.13 Nlocal: 1445 ave 1445 max 1445 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1 b/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_lbfgs.g++.1 similarity index 65% rename from examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1 rename to examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_lbfgs.g++.1 index a8685eb2cf..e45c886f6d 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1 +++ b/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_lbfgs.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bfo in a 3d periodic box units metal @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 3.96) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 1156 atoms - create_atoms CPU = 0.00136805 secs + create_atoms CPU = 0.00190592 secs # setting mass, mag. moments, and interactions for bcc iron @@ -60,11 +60,11 @@ min_style spin/lbfgs # min_modify line spin_cubic discrete_factor 10.0 min_modify norm max minimize 1.0e-15 1.0e-10 1000 100 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190) WARNING: Line search incompatible gneb (../min_spin_lbfgs.cpp:109) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -89,36 +89,37 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 7.748 | 7.748 | 7.748 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0205636053306396 -0.218504643888467 1537.40479337332 0 -0.109252321944233 - 50 0.005 0.000800557938107919 -19.2937186217138 0.293526226015746 0 -9.65918446070018 - 100 0.01 0.000434178067296136 -19.6225314972776 0.136842093090897 0 -9.81803976806459 - 150 0.015 9.48307628510239e-06 -19.7062424007137 0.000835148627123792 0 -9.85315267460932 - 200 0.02 9.40072944704056e-06 -19.7072931204571 7.72334770010361e-06 0 -9.85364693487844 - 250 0.025 5.05117500164935e-07 -19.7072952885901 5.72437821949831e-08 0 -9.85364764712939 - 300 0.03 2.15063977474981e-09 -19.707295295749 2.09970244523395e-12 0 -9.8536476478746 - 303 0.0303 1.43831710574092e-09 -19.7072952957498 1.70336397715489e-13 0 -9.85364764787493 -Loop time of 0.335897 on 1 procs for 303 steps with 1156 atoms - -100.0% CPU use with 1 MPI tasks x no OpenMP threads + 0 0 0.0205636053306396 -0.21723077139301 3074.80958674664 0 -0.21723077139301 + 50 0.005 0.000800557938107919 -19.3172378712837 0.587052452031493 0 -19.3172378712837 + 100 0.01 0.000434178067296136 -19.6347095376085 0.273684186181794 0 -19.6347095376086 + 150 0.015 9.48307628510239e-06 -19.7051208100556 0.00167029725424758 0 -19.7051208100558 + 200 0.02 9.40072944704056e-06 -19.7061021549234 1.54466954002072e-05 0 -19.7061021549234 + 250 0.025 5.05117500164935e-07 -19.7061079450706 1.14487564389966e-07 0 -19.7061079450706 + 300 0.03 2.15063977474981e-09 -19.7061079411039 4.19940489046789e-12 0 -19.7061079411039 + 350 0.035 2.68770538011538e-10 -19.7061079387852 4.28062843775746e-14 0 -19.706107938785 + 355 0.0355 3.55891894817714e-11 -19.7061079389004 1.20287624754126e-15 0 -19.7061079389003 +Loop time of 0.409322 on 1 procs for 355 steps with 1156 atoms + +99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: - Stopping criterion = energy tolerance + Stopping criterion = force tolerance Energy initial, next-to-last, final = - -0.109252321944 -9.85364764787 -9.85364764787 + -0.217230771393 -19.7061079389 -19.7061079389 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 303 303 + Iterations, force evaluations = 355 355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.28129 | 0.28129 | 0.28129 | 0.0 | 83.74 +Pair | 0.344 | 0.344 | 0.344 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.32 -Output | 0.017942 | 0.017942 | 0.017942 | 0.0 | 5.34 -Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.53 -Other | | 0.03382 | | | 10.07 +Comm | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.33 +Output | 0.021055 | 0.021055 | 0.021055 | 0.0 | 5.14 +Modify | 0.0024285 | 0.0024285 | 0.0024285 | 0.0 | 0.59 +Other | | 0.04048 | | | 9.89 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4 b/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_lbfgs.g++.4 similarity index 68% rename from examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4 rename to examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_lbfgs.g++.4 index f2756d0f5e..e8d3771e4d 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4 +++ b/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_lbfgs.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bfo in a 3d periodic box units metal @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 3.96) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 1156 atoms - create_atoms CPU = 0.000981808 secs + create_atoms CPU = 0.000856876 secs # setting mass, mag. moments, and interactions for bcc iron @@ -60,11 +60,11 @@ min_style spin/lbfgs # min_modify line spin_cubic discrete_factor 10.0 min_modify norm max minimize 1.0e-15 1.0e-10 1000 100 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190) WARNING: Line search incompatible gneb (../min_spin_lbfgs.cpp:109) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -89,36 +89,36 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.619 | 7.619 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0205636053306396 -0.217760509274282 1541.29975585882 0 -0.217230771393012 - 50 0.005 0.000966655616837406 -19.2878369426356 0.312860071233841 0 -19.3229939390148 - 100 0.01 0.00154452800191107 -19.5948898197917 0.365367666925029 0 -19.6389064900413 - 150 0.015 4.89955946750017e-05 -19.6962580067431 0.000385536538802408 0 -19.7047140195852 - 200 0.02 5.66300530875654e-05 -19.6975252647309 9.8679922880911e-05 0 -19.7059140354146 - 250 0.025 5.21141123128679e-08 -19.6975359469038 2.52554968535685e-09 0 -19.7059189333986 - 300 0.03 2.9845103782958e-09 -19.6975359475094 2.31782597655471e-11 0 -19.7059191124033 - 342 0.0342 1.0526549233076e-10 -19.6975359475123 3.65641352240487e-16 0 -19.7059191178145 -Loop time of 0.117672 on 4 procs for 342 steps with 1156 atoms - -99.4% CPU use with 4 MPI tasks x no OpenMP threads + 0 0 0.0205636053306396 -0.217230771393011 3074.80958674665 0 -0.217230771393012 + 50 0.005 0.00080055793810568 -19.3172378712837 0.587052452031484 0 -19.3172378712837 + 100 0.01 0.000434178089299568 -19.6347095374991 0.273684182125484 0 -19.6347095374991 + 150 0.015 9.48305696976556e-06 -19.7051208101142 0.00167024832242908 0 -19.7051208101142 + 200 0.02 9.48404729540188e-06 -19.7061021677869 1.56791127524357e-05 0 -19.7061021677869 + 250 0.025 2.53129638591035e-07 -19.7061079301131 1.07608919893302e-07 0 -19.706107930113 + 300 0.03 1.70353573452093e-08 -19.7061079351544 1.13074385981283e-10 0 -19.7061079351544 + 345 0.0345 1.54519631528762e-11 -19.7061079391073 1.36581425973311e-15 0 -19.7061079391074 +Loop time of 0.119735 on 4 procs for 345 steps with 1156 atoms + +99.7% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = - -0.217230771393 -19.7059191178 -19.7059191178 + -0.217230771393 -19.7061079391 -19.7061079391 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 342 342 + Iterations, force evaluations = 345 345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.084558 | 0.086668 | 0.091471 | 1.0 | 73.65 +Pair | 0.084716 | 0.088366 | 0.093719 | 1.1 | 73.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0052197 | 0.010042 | 0.012191 | 2.8 | 8.53 -Output | 0.0050647 | 0.0050726 | 0.0050921 | 0.0 | 4.31 -Modify | 0.00052595 | 0.00053537 | 0.00055242 | 0.0 | 0.45 -Other | | 0.01535 | | | 13.05 +Comm | 0.0052106 | 0.010567 | 0.014209 | 3.3 | 8.82 +Output | 0.0051038 | 0.0051106 | 0.0051301 | 0.0 | 4.27 +Modify | 0.00058246 | 0.00063002 | 0.00066781 | 0.0 | 0.53 +Other | | 0.01506 | | | 12.58 Nlocal: 289 ave 289 max 289 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1 b/examples/SPIN/spinmin/log.30Mar20.spin.iron_min.g++.1 similarity index 73% rename from examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1 rename to examples/SPIN/spinmin/log.30Mar20.spin.iron_min.g++.1 index 6df5959c0b..017af7051c 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1 +++ b/examples/SPIN/spinmin/log.30Mar20.spin.iron_min.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box units metal @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.000965834 secs + create_atoms CPU = 0.00106812 secs # setting mass, mag. moments, and interactions for bcc iron @@ -60,8 +60,8 @@ dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[ min_style spin min_modify alpha_damp 1.0 discrete_factor 10.0 minimize 1.0e-10 1.0e-10 1000 100 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -76,25 +76,25 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 6.848 | 6.848 | 6.848 Mbytes Step Time v_magx v_magz v_magnorm v_tmag TotEng - 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.56076237679 -0.354774619362398 - 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778472e-05 -25.2894057771132 - 200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 3.49782260454062e-06 -25.289435991418 - 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 3.83095226805016e-06 -25.2894449433165 - 400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 4.28575832708226e-06 -25.2894549277735 - 500 0.05 -0.584511765589529 -0.0647826190376231 1 4.79421486949086e-06 -25.2894660972709 - 600 0.06 -0.584365074206159 -0.0685313536438759 1 5.36242072641834e-06 -25.2894785912384 - 700 0.07 -0.584200963215273 -0.072494846958872 1 5.99725249459222e-06 -25.2894925651485 - 800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 6.70634191991825e-06 -25.289508192325 - 900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 7.49814943594148e-06 -25.2895256658925 - 1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 8.38204259112222e-06 -25.2895452009133 -Loop time of 0.195254 on 1 procs for 1000 steps with 250 atoms - -100.0% CPU use with 1 MPI tasks x no OpenMP threads + 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 10097.1215247536 -0.701465876910694 + 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 0.000125111389755694 -50.578744362023 + 200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 6.99564520908124e-06 -50.5787971409244 + 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 7.66190453610032e-06 -50.5788061208586 + 400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 8.57151665416451e-06 -50.5788161053511 + 500 0.05 -0.584511765589529 -0.0647826190376231 1 9.58842973898173e-06 -50.5788272748485 + 600 0.06 -0.584365074206159 -0.0685313536438759 1 1.07248414528367e-05 -50.5788397688161 + 700 0.07 -0.584200963215273 -0.072494846958872 1 1.19945049891844e-05 -50.5788537427261 + 800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 1.34126838398365e-05 -50.5788693699026 + 900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 1.4996298871883e-05 -50.5788868434701 + 1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 1.67640851822444e-05 -50.5789063784909 +Loop time of 0.198638 on 1 procs for 1000 steps with 250 atoms + +99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -0.354774619362 -25.2895449946 -25.2895452009 + -0.701465876911 -50.5789061722 -50.5789063785 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -103,12 +103,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.17668 | 0.17668 | 0.17668 | 0.0 | 90.49 +Pair | 0.18003 | 0.18003 | 0.18003 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0052176 | 0.0052176 | 0.0052176 | 0.0 | 2.67 -Output | 0.0067751 | 0.0067751 | 0.0067751 | 0.0 | 3.47 -Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.71 -Other | | 0.005203 | | | 2.66 +Comm | 0.0052125 | 0.0052125 | 0.0052125 | 0.0 | 2.62 +Output | 0.0067494 | 0.0067494 | 0.0067494 | 0.0 | 3.40 +Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.75 +Other | | 0.005157 | | | 2.60 Nlocal: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4 b/examples/SPIN/spinmin/log.30Mar20.spin.iron_min.g++.4 similarity index 76% rename from examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4 rename to examples/SPIN/spinmin/log.30Mar20.spin.iron_min.g++.4 index b0cdd4f94a..2df08f2626 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4 +++ b/examples/SPIN/spinmin/log.30Mar20.spin.iron_min.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box units metal @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.000759125 secs + create_atoms CPU = 0.00105882 secs # setting mass, mag. moments, and interactions for bcc iron @@ -60,8 +60,8 @@ dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[ min_style spin min_modify alpha_damp 1.0 discrete_factor 10.0 minimize 1.0e-10 1.0e-10 1000 100 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) -WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -76,20 +76,20 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 6.828 | 6.829 | 6.829 Mbytes Step Time v_magx v_magz v_magnorm v_tmag TotEng - 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.5607623768 -0.701465876910695 - 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778489e-05 -50.5787443620229 - 200 0.02 -0.584864756506845 -0.0547143484057154 0.999999990495506 3.49782260454051e-06 -50.5787971409246 - 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988173 3.83095226804998e-06 -50.5788061208592 - 400 0.04 -0.584642875238891 -0.06123730753627 0.999999999999984 4.28575832708228e-06 -50.5788161053499 - 500 0.05 -0.584511765589526 -0.0647826190376232 0.999999999999999 4.79421486949061e-06 -50.5788272748473 - 600 0.06 -0.584365074206158 -0.0685313536438759 0.999999999999999 5.36242072641826e-06 -50.5788397688148 - 700 0.07 -0.584200963215272 -0.0724948469588718 1 5.99725249459218e-06 -50.5788537427249 - 800 0.08 -0.584017381477007 -0.0766850043611196 1 6.7063419199184e-06 -50.5788693699014 - 900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 7.49814943594153e-06 -50.5788868434688 - 1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 8.38204259112203e-06 -50.5789063784897 -Loop time of 0.0845464 on 4 procs for 1000 steps with 250 atoms - -99.8% CPU use with 4 MPI tasks x no OpenMP threads + 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 10097.1215247536 -0.701465876910695 + 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 0.000125111389755698 -50.5787443620229 + 200 0.02 -0.584864756506845 -0.0547143484057154 0.999999990495506 6.99564520908101e-06 -50.5787971409246 + 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988173 7.66190453609995e-06 -50.5788061208592 + 400 0.04 -0.584642875238891 -0.06123730753627 0.999999999999984 8.57151665416457e-06 -50.5788161053499 + 500 0.05 -0.584511765589526 -0.0647826190376232 0.999999999999999 9.58842973898121e-06 -50.5788272748473 + 600 0.06 -0.584365074206158 -0.0685313536438759 0.999999999999999 1.07248414528365e-05 -50.5788397688148 + 700 0.07 -0.584200963215272 -0.0724948469588718 1 1.19945049891844e-05 -50.5788537427249 + 800 0.08 -0.584017381477007 -0.0766850043611196 1 1.34126838398368e-05 -50.5788693699014 + 900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 1.49962988718831e-05 -50.5788868434688 + 1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 1.67640851822441e-05 -50.5789063784897 +Loop time of 0.0884451 on 4 procs for 1000 steps with 250 atoms + +98.5% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations @@ -103,12 +103,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.043007 | 0.045307 | 0.04776 | 0.8 | 53.59 +Pair | 0.042681 | 0.045882 | 0.051702 | 1.6 | 51.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.026827 | 0.029139 | 0.031438 | 1.0 | 34.47 -Output | 0.0023198 | 0.0023302 | 0.0023572 | 0.0 | 2.76 -Modify | 0.00041103 | 0.0004673 | 0.00054026 | 0.0 | 0.55 -Other | | 0.007303 | | | 8.64 +Comm | 0.026088 | 0.032027 | 0.034881 | 2.0 | 36.21 +Output | 0.0023928 | 0.0024027 | 0.0024304 | 0.0 | 2.72 +Modify | 0.00047779 | 0.00051093 | 0.00056863 | 0.0 | 0.58 +Other | | 0.007622 | | | 8.62 Nlocal: 62.5 ave 65 max 60 min Histogram: 2 0 0 0 0 0 0 0 0 2 -- GitLab From 22aab4406e41d1996c14f6310e118500d3a3a218 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 30 Mar 2020 09:32:46 -0600 Subject: [PATCH 028/235] Commit3 033020 - re-checked all validation problems, ready for PR --- .../bench-prec-spin.in | 46 ------------------- .../validation_nve/test-spin-precession.in | 39 ---------------- 2 files changed, 85 deletions(-) delete mode 100644 examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.in delete mode 100644 examples/SPIN/test_problems/validation_nve/test-spin-precession.in diff --git a/examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.in b/examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.in deleted file mode 100644 index 45da087477..0000000000 --- a/examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.in +++ /dev/null @@ -1,46 +0,0 @@ -#LAMMPS in.run - -units metal -atom_style spin -atom_modify map array -boundary p p p - -# read_data singlespin.data - -lattice sc 3.0 -region box block 0.0 1.0 0.0 1.0 0.0 1.0 -create_box 1 box -create_atoms 1 box - -mass 1 1.0 -set type 1 spin 1.0 0.0 0.0 1.0 - -# defines a pair/style for neighbor list, but do not use it -pair_style spin/exchange 4.0 -pair_coeff * * exchange 1.0 0.0 0.0 1.0 - -group bead type 1 - -variable H equal 10.0 -variable Kan equal 0.0 -variable Temperature equal 19.00000000000000000000 -variable RUN equal 1000000 - -fix 1 all nve/spin lattice no -fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 -fix_modify 2 energy yes -fix 3 all langevin/spin ${Temperature} 0.01 12345 - -compute compute_spin all spin -compute outsp all property/atom spx spy spz sp -compute magsz all reduce ave c_outsp[3] - -thermo 50000 -thermo_style custom step time temp vol pe c_compute_spin[5] etotal - -variable magnetic_energy equal c_compute_spin[5] - -fix avespin all ave/time 1 ${RUN} ${RUN} v_Temperature v_H v_Kan c_magsz v_magnetic_energy file average_spin - -timestep 0.1 -run ${RUN} diff --git a/examples/SPIN/test_problems/validation_nve/test-spin-precession.in b/examples/SPIN/test_problems/validation_nve/test-spin-precession.in deleted file mode 100644 index 0ca49364d2..0000000000 --- a/examples/SPIN/test_problems/validation_nve/test-spin-precession.in +++ /dev/null @@ -1,39 +0,0 @@ -#LAMMPS in.run - -units metal -atom_style spin -atom_modify map array -boundary f f f - -read_data two_spins.data - -pair_style spin/exchange 3.1 -pair_coeff * * exchange 3.1 11.254 0.0 1.0 - -group bead type 1 - -variable H equal 0.0 -variable Kan equal 0.0 -variable Temperature equal 0.0 -variable RUN equal 30000 - -fix 1 all nve/spin lattice no -fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 -fix_modify 2 energy yes -fix 3 all langevin/spin ${Temperature} 0.01 12345 - -compute out_mag all spin -compute out_pe all pe - -variable magx equal c_out_mag[1] -variable magy equal c_out_mag[2] -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] - -thermo_style custom step time v_magx v_magy v_magz v_emag pe etotal -thermo 10 - -timestep 0.0001 - -run ${RUN} -- GitLab From 15ddbf7e9e95dcafeb51eec0da952ceaa1acbcc1 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Tue, 7 Apr 2020 13:32:05 +0100 Subject: [PATCH 029/235] Removed abort condition, enabled capped force --- src/USER-CGDNA/bond_oxdna_fene.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp index 834b53a5c7..29a0189014 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -221,7 +221,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) TAGINT_FORMAT " " TAGINT_FORMAT " %g", update->ntimestep,atom->tag[a],atom->tag[b],r); error->warning(FLERR,str,0); - if (rlogarg <= -8.0) error->one(FLERR,"Bad FENE bond"); + rlogarg = 0.1; } fbond = -k[type]*rr0/rlogarg/Deltasq/r; -- GitLab From c6d09437ae150b5da84e9263c1070b66c76160c3 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 7 Apr 2020 18:41:15 +0200 Subject: [PATCH 030/235] pair_style lj/class2/coul/long/cs The files for the core-shell version of the pair_style lj/class2/coul/long --- src/USER-MISC/pair_lj_class2_coul_long_cs.cpp | 573 ++++++++++++++++++ src/USER-MISC/pair_lj_class2_coul_long_cs.h | 67 ++ 2 files changed, 640 insertions(+) create mode 100644 src/USER-MISC/pair_lj_class2_coul_long_cs.cpp create mode 100644 src/USER-MISC/pair_lj_class2_coul_long_cs.h diff --git a/src/USER-MISC/pair_lj_class2_coul_long_cs.cpp b/src/USER-MISC/pair_lj_class2_coul_long_cs.cpp new file mode 100644 index 0000000000..bf103612ab --- /dev/null +++ b/src/USER-MISC/pair_lj_class2_coul_long_cs.cpp @@ -0,0 +1,573 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "pair_lj_class2_coul_long_cs.h" +#include +#include +#include +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "kspace.h" +#include "update.h" +#include "respa.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" +#include "utils.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define EWALD_F 1.12837917 +#define EWALD_P 0.3275911 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 + +#define EPSILON 1.0e-20 +#define EPS_EWALD 1.0e-6 +#define EPS_EWALD_SQR 1.0e-12 + +/* ---------------------------------------------------------------------- */ + +PairLJClass2CoulLongCS::PairLJClass2CoulLongCS(LAMMPS *lmp) : PairLJClass2CoulLong(lmp) +{ + ewaldflag = pppmflag = 1; + respa_enable = 1; + writedata = 1; + ftable = NULL; +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulLongCS::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itable,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double fraction,table; + double rsq,r,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj; + double grij,expm2,prefactor,t,erfc; + double factor_coul,factor_lj; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond; + r2inv = 1.0/rsq; + + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + r = sqrt(rsq); + prefactor = qqrd2e * qtmp*q[j]; + if (factor_coul < 1.0) { + // When bonded parts are being calculated a minimal distance (EPS_EWALD) + // has to be added to the prefactor and erfc in order to make the + // used approximation functions for the Ewald correction valid + grij = g_ewald * (r+EPS_EWALD); + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + prefactor /= (r+EPS_EWALD); + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - (1.0-factor_coul)); + // Additionally r2inv needs to be accordingly modified since the later + // scaling of the overall force shall be consistent + r2inv = 1.0/(rsq + EPS_EWALD_SQR); + } else { + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + prefactor /= r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); + } + } else { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + itable = rsq_lookup.i & ncoulmask; + itable >>= ncoulshiftbits; + fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction*dftable[itable]; + forcecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ctable[itable] + fraction*dctable[itable]; + prefactor = qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + } else forcelj = 0.0; + + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) + ecoul = prefactor*erfc; + else { + table = etable[itable] + fraction*detable[itable]; + ecoul = qtmp*q[j] * table; + } + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + if (rsq < cut_ljsq[itype][jtype]) { + evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - + offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulLongCS::compute_inner() +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair; + double rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; + double rsw; + int *ilist,*jlist,*numneigh,**firstneigh; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum_inner; + ilist = list->ilist_inner; + numneigh = list->numneigh_inner; + firstneigh = list->firstneigh_inner; + + double cut_out_on = cut_respa[0]; + double cut_out_off = cut_respa[1]; + + double cut_out_diff = cut_out_off - cut_out_on; + double cut_out_on_sq = cut_out_on*cut_out_on; + double cut_out_off_sq = cut_out_off*cut_out_off; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < cut_out_off_sq) { + rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond; + r2inv = 1.0/rsq; + forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul; + + jtype = type[j]; + if (rsq < cut_ljsq[itype][jtype]) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + } else forcelj = 0.0; + + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + if (rsq > cut_out_on_sq) { + rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + fpair *= 1.0 + rsw*rsw*(2.0*rsw-3.0); + } + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulLongCS::compute_middle() +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair; + double rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; + double rsw; + int *ilist,*jlist,*numneigh,**firstneigh; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum_middle; + ilist = list->ilist_middle; + numneigh = list->numneigh_middle; + firstneigh = list->firstneigh_middle; + + double cut_in_off = cut_respa[0]; + double cut_in_on = cut_respa[1]; + double cut_out_on = cut_respa[2]; + double cut_out_off = cut_respa[3]; + + double cut_in_diff = cut_in_on - cut_in_off; + double cut_out_diff = cut_out_off - cut_out_on; + double cut_in_off_sq = cut_in_off*cut_in_off; + double cut_in_on_sq = cut_in_on*cut_in_on; + double cut_out_on_sq = cut_out_on*cut_out_on; + double cut_out_off_sq = cut_out_off*cut_out_off; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) { + r2inv = 1.0/rsq; + forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul; + + jtype = type[j]; + if (rsq < cut_ljsq[itype][jtype]) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + } else forcelj = 0.0; + + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + if (rsq < cut_in_on_sq) { + rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + fpair *= rsw*rsw*(3.0 - 2.0*rsw); + } + if (rsq > cut_out_on_sq) { + rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0); + } + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype,itable; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double fraction,table; + double r,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; + double grij,expm2,prefactor,t,erfc; + double rsw; + int *ilist,*jlist,*numneigh,**firstneigh; + double rsq; + + evdwl = ecoul = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + double cut_in_off = cut_respa[2]; + double cut_in_on = cut_respa[3]; + + double cut_in_diff = cut_in_on - cut_in_off; + double cut_in_off_sq = cut_in_off*cut_in_off; + double cut_in_on_sq = cut_in_on*cut_in_on; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond; + r2inv = 1.0/rsq; + + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + prefactor = qqrd2e * qtmp*q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - 1.0); + if (rsq > cut_in_off_sq) { + if (rsq < cut_in_on_sq) { + rsw = (r - cut_in_off)/cut_in_diff; + forcecoul += prefactor*rsw*rsw*(3.0 - 2.0*rsw); + if (factor_coul < 1.0) + forcecoul -= + (1.0-factor_coul)*prefactor*rsw*rsw*(3.0 - 2.0*rsw); + } else { + forcecoul += prefactor; + if (factor_coul < 1.0) + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + itable = rsq_lookup.i & ncoulmask; + itable >>= ncoulshiftbits; + fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction*dftable[itable]; + forcecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ctable[itable] + fraction*dctable[itable]; + prefactor = qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype] && rsq > cut_in_off_sq) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + if (rsq < cut_in_on_sq) { + rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + forcelj *= rsw*rsw*(3.0 - 2.0*rsw); + } + } else forcelj = 0.0; + + fpair = (forcecoul + forcelj) * r2inv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + ecoul = prefactor*erfc; + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else { + table = etable[itable] + fraction*detable[itable]; + ecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ptable[itable] + fraction*dptable[itable]; + prefactor = qtmp*q[j] * table; + ecoul -= (1.0-factor_coul)*prefactor; + } + } + } else ecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - + offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + } + + if (vflag) { + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else { + table = vtable[itable] + fraction*dvtable[itable]; + forcecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ptable[itable] + fraction*dptable[itable]; + prefactor = qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else forcecoul = 0.0; + + if (rsq <= cut_in_off_sq) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + } else if (rsq <= cut_in_on_sq) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + } + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } +} + + diff --git a/src/USER-MISC/pair_lj_class2_coul_long_cs.h b/src/USER-MISC/pair_lj_class2_coul_long_cs.h new file mode 100644 index 0000000000..3e2e6972d8 --- /dev/null +++ b/src/USER-MISC/pair_lj_class2_coul_long_cs.h @@ -0,0 +1,67 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lj/class2/coul/long/cs,PairLJClass2CoulLongCS) + +#else + +#ifndef LMP_PAIR_LJ_CLASS2_COUL_LONG_CS_H +#define LMP_PAIR_LJ_CLASS2_COUL_LONG_CS_H + +#include "pair_lj_class2_coul_long.h" + +namespace LAMMPS_NS { + +class PairLJClass2CoulLongCS : public PairLJClass2CoulLong { + + public: + PairLJClass2CoulLongCS(class LAMMPS *); + virtual void compute(int, int); + void compute_inner(); + void compute_middle(); + void compute_outer(int, int); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/class2/coul/long requires atom attribute q + +The atom style defined does not have this attribute. + +E: Pair style requires a KSpace style + +No kspace style is defined. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +*/ -- GitLab From 4ef0e17900281afc72ed73817bb9d1fdaeb936ac Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 7 Apr 2020 18:44:06 +0200 Subject: [PATCH 031/235] Update README --- src/USER-MISC/README | 1 + 1 file changed, 1 insertion(+) diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 91d630e560..f9c99ffcff 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -88,6 +88,7 @@ pair_style ilp/graphene/hbn, Wengen Ouyang (Tel Aviv University), w.g.ouyang at pair_style lebedeva/z, Zbigniew Koziol (National Center for Nuclear Research), softquake at gmail dot com, 4 Jan 19 pair_style lennard/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 pair_style list, Axel Kohlmeyer (Temple U), akohlmey at gmail.com, 1 Jun 13 +pair_style lj/class2/coul/long/cs, Evangelos Voyiatzis, evoyiatzis at gmail.com, 7 April 2020 pair_style lj/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 pair_style local/density, Tanmoy Sanyal (tanmoy dot 7989 at gmail.com) and M. Scott Shell (UCSB), and David Rosenberger (TU Darmstadt), 9 Sept 19 pair_style kolmogorov/crespi/full, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18 -- GitLab From 9da2d34f9da7d53465a7a2bae984394f14e3941d Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 7 Apr 2020 18:50:53 +0200 Subject: [PATCH 032/235] Update pair_cs.rst --- doc/src/pair_cs.rst | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/doc/src/pair_cs.rst b/doc/src/pair_cs.rst index 72332a87b2..9790c2defd 100644 --- a/doc/src/pair_cs.rst +++ b/doc/src/pair_cs.rst @@ -30,6 +30,9 @@ pair_style coul/wolf/cs command pair_style lj/cut/coul/long/cs command ======================================= +pair_style lj/class2/coul/long/cs command +========================================== + Syntax """""" @@ -37,7 +40,7 @@ Syntax pair_style style args -* style = *born/coul/dsf/cs* or *born/coul/long/cs* or *born/coul/wolf/cs* or *buck/coul/long/cs* or *coul/long/cs* or *coul/wolf/cs* or *lj/cut/coul/long/cs* +* style = *born/coul/dsf/cs* or *born/coul/long/cs* or *born/coul/wolf/cs* or *buck/coul/long/cs* or *coul/long/cs* or *coul/wolf/cs* or *lj/cut/coul/long/cs* or *lj/class2/coul/long/cs* * args = list of arguments for a particular style .. parsed-literal:: @@ -64,6 +67,9 @@ Syntax *lj/cut/coul/long/cs* args = cutoff (cutoff2) cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) + *lj/class2/coul/long/cs* args = cutoff (cutoff2) + cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) Examples """""""" @@ -115,6 +121,7 @@ the "/cs" in the name: * :doc:`pair_style coul/long ` * :doc:`pair_style coul/wolf ` * :doc:`pair_style lj/cut/coul/long ` +* :doc:`pair_style lj/class2/coul/long ` except that they correctly treat the special case where the distance between two charged core and shell atoms in the same core/shell pair -- GitLab From 1fed78eecff29d3ef0ff25413fb38259d67adb5b Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 8 Apr 2020 08:23:34 +0100 Subject: [PATCH 033/235] Removed abort condition, enabled capped force --- src/USER-CGDNA/bond_oxdna_fene.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp index 29a0189014..be59858e66 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -421,7 +421,7 @@ double BondOxdnaFene::single(int type, double rsq, int /*i*/, int /*j*/, sprintf(str,"FENE bond too long: " BIGINT_FORMAT " %g", update->ntimestep,sqrt(rsq)); error->warning(FLERR,str,0); - if (rlogarg <= -8.0) error->one(FLERR,"Bad FENE bond"); + rlogarg = 0.1; } double eng = -0.5 * k[type]*log(rlogarg); -- GitLab From e5b521e01111a854f8ec43c69f16b29bc54077de Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 8 Apr 2020 18:31:46 -0400 Subject: [PATCH 034/235] remove BUILD_EXE and BUILD_LIB options from CMake files. we always build both. --- cmake/CMakeLists.txt | 142 +++++++++------------- cmake/Modules/Packages/GPU.cmake | 2 +- cmake/Modules/Packages/MESSAGE.cmake | 2 +- cmake/Modules/Packages/USER-COLVARS.cmake | 4 +- cmake/Modules/Packages/USER-MOLFILE.cmake | 2 +- cmake/Modules/Packages/USER-QMMM.cmake | 5 +- cmake/Modules/Testing.cmake | 2 +- cmake/README.md | 20 --- 8 files changed, 66 insertions(+), 113 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index b26689dd1f..a22d0fbfaf 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -80,51 +80,34 @@ endif() ######################################################################## # User input options # ######################################################################## -option(BUILD_EXE "Build lmp binary" ON) -if(BUILD_EXE) - set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically") - mark_as_advanced(LAMMPS_MACHINE) - if(LAMMPS_MACHINE) - set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}") - endif() - set(LAMMPS_BINARY lmp${LAMMPS_MACHINE}) +set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically") +mark_as_advanced(LAMMPS_MACHINE) +if(LAMMPS_MACHINE) + set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}") endif() +set(LAMMPS_BINARY lmp${LAMMPS_MACHINE}) -option(BUILD_LIB "Build LAMMPS library" OFF) -if(BUILD_LIB) - option(BUILD_SHARED_LIBS "Build shared library" OFF) - if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg - set(CMAKE_POSITION_INDEPENDENT_CODE ON) - endif() - set(LAMMPS_LIB_SUFFIX "" CACHE STRING "Suffix to append to liblammps and pkg-config file") - mark_as_advanced(LAMMPS_LIB_SUFFIX) - if(LAMMPS_LIB_SUFFIX) - set(LAMMPS_LIB_SUFFIX "_${LAMMPS_LIB_SUFFIX}") - endif() +option(BUILD_SHARED_LIBS "Build shared library" OFF) +if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg + set(CMAKE_POSITION_INDEPENDENT_CODE ON) +endif() +set(LAMMPS_LIB_SUFFIX "" CACHE STRING "Suffix to append to liblammps and pkg-config file") +mark_as_advanced(LAMMPS_LIB_SUFFIX) +if(LAMMPS_LIB_SUFFIX) + set(LAMMPS_LIB_SUFFIX "_${LAMMPS_LIB_SUFFIX}") endif() option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF) include(GNUInstallDirs) file(GLOB ALL_SOURCES ${LAMMPS_SOURCE_DIR}/[^.]*.cpp) -if(BUILD_LIB) - file(GLOB MAIN_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) - list(REMOVE_ITEM ALL_SOURCES ${MAIN_SOURCES}) - add_library(lammps ${ALL_SOURCES}) - if(BUILD_EXE) - add_executable(lmp ${MAIN_SOURCES}) - target_link_libraries(lmp PRIVATE lammps) - set_target_properties(lmp PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY}) - install(TARGETS lmp EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR}) - endif() -else() - if(NOT BUILD_EXE) - message(FATAL_ERROR "You need to at least enable one of two following options: BUILD_LIB or BUILD_EXE") - endif() - add_executable(lammps ${ALL_SOURCES}) - set_target_properties(lammps PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY}) - install(TARGETS lammps DESTINATION ${CMAKE_INSTALL_BINDIR}) -endif() +file(GLOB MAIN_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) +list(REMOVE_ITEM ALL_SOURCES ${MAIN_SOURCES}) +add_library(lammps ${ALL_SOURCES}) +add_executable(lmp ${MAIN_SOURCES}) +target_link_libraries(lmp PRIVATE lammps) +set_target_properties(lmp PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY}) +install(TARGETS lmp EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR}) option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF) @@ -184,7 +167,7 @@ else() enable_language(C) file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c) add_library(mpi_stubs STATIC ${MPI_SOURCES}) - if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) + if(NOT BUILD_SHARED_LIBS) install(TARGETS mpi_stubs EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() set_target_properties(mpi_stubs PROPERTIES OUTPUT_NAME lammps_mpi_stubs${LAMMPS_LIB_SUFFIX}) @@ -271,7 +254,7 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) enable_language(Fortran) file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF]) add_library(linalg STATIC ${LAPACK_SOURCES}) - if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) + if(NOT BUILD_SHARED_LIBS) install(TARGETS linalg EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() set_target_properties(linalg PROPERTIES OUTPUT_NAME lammps_linalg${LAMMPS_LIB_SUFFIX}) @@ -432,7 +415,7 @@ foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD) ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp) add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES}) - if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) + if(NOT BUILD_SHARED_LIBS) install(TARGETS ${PKG_LIB} EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_LIB_SUFFIX}) @@ -532,44 +515,39 @@ list (FIND LANGUAGES "Fortran" _index) if (${_index} GREATER -1) target_link_libraries(lammps PRIVATE ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) endif() -if(BUILD_LIB) - set(LAMMPS_CXX_HEADERS angle.h atom.h bond.h citeme.h comm.h compute.h dihedral.h domain.h error.h fix.h force.h group.h improper.h - input.h info.h kspace.h lammps.h lattice.h library.h lmppython.h lmptype.h memory.h modify.h neighbor.h neigh_list.h output.h - pair.h pointers.h region.h timer.h universe.h update.h variable.h) - if(LAMMPS_EXCEPTIONS) - list(APPEND LAMMPS_CXX_HEADERS exceptions.h) - endif() - - set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX}) - set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) - install(TARGETS lammps EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) - target_include_directories(lammps PUBLIC $) - file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps) - foreach(_HEADER ${LAMMPS_CXX_HEADERS}) - add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_SOURCE_DIR}/${_HEADER} ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} DEPENDS ${LAMMPS_SOURCE_DIR}/${_HEADER}) - add_custom_target(${_HEADER} DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER}) - add_dependencies(lammps ${_HEADER}) - install(FILES ${LAMMPS_SOURCE_DIR}/${_HEADER} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps) - endforeach() - target_include_directories(lammps INTERFACE $) - add_library(LAMMPS::lammps ALIAS lammps) - get_target_property(LAMMPS_DEFINES lammps INTERFACE_COMPILE_DEFINITIONS) - set(LAMMPS_API_DEFINES) - foreach(_DEF ${LAMMPS_DEFINES}) - set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${_DEF}") - endforeach() - configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc @ONLY) - install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig) - install(EXPORT LAMMPS_Targets FILE LAMMPS_Targets.cmake NAMESPACE LAMMPS:: DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS) - include(CMakePackageConfigHelpers) - configure_file(LAMMPSConfig.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfig.cmake @ONLY) - write_basic_package_version_file("LAMMPSConfigVersion.cmake" VERSION ${PROJECT_VERSION} COMPATIBILITY ExactVersion) - install(FILES "${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfig.cmake" "${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfigVersion.cmake" DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS) -endif() - -if(BUILD_EXE) - install(FILES ${LAMMPS_DOC_DIR}/lammps.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1 RENAME ${LAMMPS_BINARY}.1) -endif() +set(LAMMPS_CXX_HEADERS angle.h atom.h bond.h citeme.h comm.h compute.h dihedral.h domain.h error.h fix.h force.h group.h improper.h + input.h info.h kspace.h lammps.h lattice.h library.h lmppython.h lmptype.h memory.h modify.h neighbor.h neigh_list.h output.h + pair.h pointers.h region.h timer.h universe.h update.h variable.h) +if(LAMMPS_EXCEPTIONS) + list(APPEND LAMMPS_CXX_HEADERS exceptions.h) +endif() + +set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX}) +set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) +install(TARGETS lammps EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) +target_include_directories(lammps PUBLIC $) +file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps) +foreach(_HEADER ${LAMMPS_CXX_HEADERS}) + add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_SOURCE_DIR}/${_HEADER} ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} DEPENDS ${LAMMPS_SOURCE_DIR}/${_HEADER}) + add_custom_target(${_HEADER} DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER}) + add_dependencies(lammps ${_HEADER}) + install(FILES ${LAMMPS_SOURCE_DIR}/${_HEADER} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps) +endforeach() +target_include_directories(lammps INTERFACE $) +add_library(LAMMPS::lammps ALIAS lammps) +get_target_property(LAMMPS_DEFINES lammps INTERFACE_COMPILE_DEFINITIONS) +set(LAMMPS_API_DEFINES) +foreach(_DEF ${LAMMPS_DEFINES}) + set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${_DEF}") +endforeach() +configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc @ONLY) +install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig) +install(EXPORT LAMMPS_Targets FILE LAMMPS_Targets.cmake NAMESPACE LAMMPS:: DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS) +include(CMakePackageConfigHelpers) +configure_file(LAMMPSConfig.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfig.cmake @ONLY) +write_basic_package_version_file("LAMMPSConfigVersion.cmake" VERSION ${PROJECT_VERSION} COMPATIBILITY ExactVersion) +install(FILES "${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfig.cmake" "${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfigVersion.cmake" DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS) +install(FILES ${LAMMPS_DOC_DIR}/lammps.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1 RENAME ${LAMMPS_BINARY}.1) if(BUILD_TOOLS) add_executable(binary2txt ${LAMMPS_TOOLS_DIR}/binary2txt.cpp) @@ -620,7 +598,7 @@ install( # conventional build. Only available, if a shared library is built. # This is primarily for people that only want to use the Python wrapper. ############################################################################### -if(BUILD_LIB AND BUILD_SHARED_LIBS) +if(BUILD_SHARED_LIBS) if(CMAKE_VERSION VERSION_LESS 3.12) find_package(PythonInterp) # Deprecated since version 3.12 else() @@ -650,7 +628,7 @@ endif() # LAMMPS for package managers and with different prefix settings. # This requires either a shared library or that the PYTHON package is included. ############################################################################### -if((BUILD_LIB AND BUILD_SHARED_LIBS) OR (PKG_PYTHON)) +if(BUILD_SHARED_LIBS) OR (PKG_PYTHON)) if(CMAKE_VERSION VERSION_LESS 3.12) find_package(PythonInterp) # Deprecated since version 3.12 else() @@ -710,9 +688,7 @@ if (${_index} GREATER -1) C Flags: ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}") endif() message(STATUS "<<< Linker flags: >>>") -if(BUILD_EXE) - message(STATUS "Executable name: ${LAMMPS_BINARY}") -endif() +message(STATUS "Executable name: ${LAMMPS_BINARY}") if(CMAKE_EXE_LINKER_FLAGS) message(STATUS "Executable linker flags: ${CMAKE_EXE_LINKER_FLAGS}") endif() diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index 7c05c02b68..b9e63f55da 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -200,7 +200,7 @@ get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES) target_link_libraries(gpu PRIVATE MPI::MPI_CXX) - if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) + if(NOT BUILD_SHARED_LIBS) install(TARGETS gpu EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() target_compile_definitions(gpu PRIVATE -DLAMMPS_${LAMMPS_SIZES}) diff --git a/cmake/Modules/Packages/MESSAGE.cmake b/cmake/Modules/Packages/MESSAGE.cmake index 231c5d8aa0..28657aca07 100644 --- a/cmake/Modules/Packages/MESSAGE.cmake +++ b/cmake/Modules/Packages/MESSAGE.cmake @@ -7,7 +7,7 @@ file(GLOB_RECURSE cslib_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.F ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp) add_library(cslib STATIC ${cslib_SOURCES}) -if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) +if(NOT BUILD_SHARED_LIBS) install(TARGETS cslib EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() target_compile_definitions(cslib PRIVATE -DLAMMPS_${LAMMPS_SIZES}) diff --git a/cmake/Modules/Packages/USER-COLVARS.cmake b/cmake/Modules/Packages/USER-COLVARS.cmake index 18931ae60b..1aa1c954b9 100644 --- a/cmake/Modules/Packages/USER-COLVARS.cmake +++ b/cmake/Modules/Packages/USER-COLVARS.cmake @@ -9,7 +9,7 @@ if(COLVARS_LEPTON) set(LEPTON_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton) file(GLOB LEPTON_SOURCES ${LEPTON_DIR}/src/[^.]*.cpp) add_library(lepton STATIC ${LEPTON_SOURCES}) - if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) + if(NOT BUILD_SHARED_LIBS) install(TARGETS lepton EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() set_target_properties(lepton PROPERTIES OUTPUT_NAME lammps_lepton${LAMMPS_LIB_SUFFIX}) @@ -17,7 +17,7 @@ if(COLVARS_LEPTON) endif() add_library(colvars STATIC ${COLVARS_SOURCES}) -if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) +if(NOT BUILD_SHARED_LIBS) install(TARGETS colvars EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() target_compile_definitions(colvars PRIVATE -DLAMMPS_${LAMMPS_SIZES}) diff --git a/cmake/Modules/Packages/USER-MOLFILE.cmake b/cmake/Modules/Packages/USER-MOLFILE.cmake index 1a2061918f..dd6435e56b 100644 --- a/cmake/Modules/Packages/USER-MOLFILE.cmake +++ b/cmake/Modules/Packages/USER-MOLFILE.cmake @@ -1,6 +1,6 @@ set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers") add_library(molfile INTERFACE) -if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) +if(NOT BUILD_SHARED_LIBS) install(TARGETS molfile EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS}) diff --git a/cmake/Modules/Packages/USER-QMMM.cmake b/cmake/Modules/Packages/USER-QMMM.cmake index 60ca488817..06728386c0 100644 --- a/cmake/Modules/Packages/USER-QMMM.cmake +++ b/cmake/Modules/Packages/USER-QMMM.cmake @@ -1,13 +1,10 @@ enable_language(C) -if(NOT BUILD_LIB) - message(FATAL_ERROR "Building a QM/MM executable with USER-QMMM requires BUILD_LIB=yes") -endif() if(NOT BUILD_SHARED_LIBS) message(WARNING "It is recommended to use BUILD_SHARED_LIBS=yes with USER-QMMM") endif() add_library(qmmm STATIC ${LAMMPS_LIB_SOURCE_DIR}/qmmm/libqmmm.c) -if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) +if(NOT BUILD_SHARED_LIBS) install(TARGETS qmmm EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() set_target_properties(qmmm PROPERTIES OUTPUT_NAME lammps_qmmm${LAMMPS_LIB_SUFFIX}) diff --git a/cmake/Modules/Testing.cmake b/cmake/Modules/Testing.cmake index 0eeef00fe9..0a57056b18 100644 --- a/cmake/Modules/Testing.cmake +++ b/cmake/Modules/Testing.cmake @@ -2,7 +2,7 @@ # Testing ############################################################################### option(ENABLE_TESTING "Enable testing" OFF) -if(ENABLE_TESTING AND BUILD_EXE) +if(ENABLE_TESTING) enable_testing() option(LAMMPS_TESTING_SOURCE_DIR "Location of lammps-testing source directory" "") option(LAMMPS_TESTING_GIT_TAG "Git tag of lammps-testing" "master") diff --git a/cmake/README.md b/cmake/README.md index b9dd6d4373..4eb6492cd2 100644 --- a/cmake/README.md +++ b/cmake/README.md @@ -302,26 +302,6 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP - - BUILD_LIB - control whether to build LAMMPS as a library - -
    -
    off (default)
    -
    on
    -
    - - - - BUILD_EXE - control whether to build LAMMPS executable - -
    -
    on (default)
    -
    off
    -
    - - BUILD_SHARED_LIBS control whether to build LAMMPS as a shared-library -- GitLab From 686aba9fd86a570220a33eabb159dd5985b5dc4a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 8 Apr 2020 18:36:30 -0400 Subject: [PATCH 035/235] include options to link to the LAMMPS library in mode=print output --- src/Makefile.print | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/Makefile.print b/src/Makefile.print index 8398eb2589..d6e4976061 100644 --- a/src/Makefile.print +++ b/src/Makefile.print @@ -6,6 +6,7 @@ include Makefile # get location of the LAMMPS tree LMPDIR=$(shell echo $${PWD} | sed -e 's,/src/Obj_[+0-9a-z_-]\+$$,,') +LMPLIB=$(shell echo $(EXE) | sed -e 's,\.\./lib\([+0-9a-z_-]\+\)\.a$$,-L${LMPDIR}/src -l\1,') do-print: @echo '# LAMMPS source tree is in:' $(LMPDIR) @@ -18,5 +19,5 @@ do-print: @echo '# Linking: ' @echo LDFLAGS=$(LINKFLAGS) @echo '# Libraries: ' - @echo LDLIBS=$(EXTRA_PATH) $(EXTRA_LIB) $(LIB) | sed -e s,-L\\.\\./\\.\\./,-L${LMPDIR}/,g -e s,-L\\.\\./,-L${LMPDIR}/src/,g -e s,$(HOME),\\$$\\{HOME\\},g + @echo LDLIBS=$(LMPLIB) $(EXTRA_PATH) $(EXTRA_LIB) $(LIB) | sed -e s,-L\\.\\./\\.\\./,-L${LMPDIR}/,g -e s,-L\\.\\./,-L${LMPDIR}/src/,g -e s,$(HOME),\\$$\\{HOME\\},g -- GitLab From 61147d75b55e838f3a5615335c0d1f0935ab0bdd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 8 Apr 2020 18:37:11 -0400 Subject: [PATCH 036/235] change build settings to have only mode=static and mode=shared and always build library and executable --- src/MAKE/Makefile.mpi | 34 ++++++++++----------- src/MAKE/Makefile.serial | 14 ++++----- src/Makefile | 65 +++++++++++++++++----------------------- 3 files changed, 51 insertions(+), 62 deletions(-) diff --git a/src/MAKE/Makefile.mpi b/src/MAKE/Makefile.mpi index 3be2e20f95..762ced9b0d 100644 --- a/src/MAKE/Makefile.mpi +++ b/src/MAKE/Makefile.mpi @@ -40,8 +40,8 @@ LMP_INC = -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 # -DLAMMPS_CXX98 # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library # see discussion in Section 2.2 (step 6) of manual @@ -50,9 +50,9 @@ MPI_LIB = # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library # see discussion in Section 2.2 (step 7) of manual @@ -61,16 +61,16 @@ FFT_LIB = # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,18 +85,18 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLIB) $(EXTRA_LIB) $(LIB) -o $(EXE) $(SIZE) $(EXE) # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) $(ARLIB) $(OBJ) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) # Compilation rules diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial index 86ddd05053..8bd97820d3 100644 --- a/src/MAKE/Makefile.serial +++ b/src/MAKE/Makefile.serial @@ -85,18 +85,18 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLIB) $(EXTRA_LIB) $(LIB) -o $(EXE) $(SIZE) $(EXE) # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) $(ARLIB) $(OBJ) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) # Compilation rules diff --git a/src/Makefile b/src/Makefile index bce5089500..5f7f57ce3c 100644 --- a/src/Makefile +++ b/src/Makefile @@ -25,20 +25,12 @@ OBJ = $(SRC:.cpp=.o) SRCLIB = $(filter-out main.cpp,$(SRC)) OBJLIB = $(filter-out main.o,$(OBJ)) -# Command-line options for mode: exe (default), shexe, lib, shlib +# Command-line options for mode: static (default), shared, or print -mode = exe +mode = static objdir = $(OBJDIR) -ifeq ($(mode),shexe) -objdir = $(OBJSHDIR) -endif - -ifeq ($(mode),lib) -objdir = $(OBJDIR) -endif - -ifeq ($(mode),shlib) +ifeq ($(mode),shared) objdir = $(OBJSHDIR) endif @@ -124,12 +116,10 @@ help: @echo 'make lib-package args="..." download/build/install a package library' @echo 'make purge purge obsolete copies of source files' @echo '' - @echo 'make machine build LAMMPS for machine' - @echo 'make mode=lib machine build LAMMPS as static lib for machine' - @echo 'make mode=shlib machine build LAMMPS as shared lib for machine' - @echo 'make mode=shexe machine build LAMMPS as shared exe for machine' - @echo 'make makelist create Makefile.list used by old makes' - @echo 'make -f Makefile.list machine build LAMMPS for machine (old)' + @echo 'make machine build LAMMPS for machine with static library' + @echo 'make mode=static machine same as above' + @echo 'make mode=shared machine build LAMMPS for machine with shared library' + @echo 'make mode=print machine print compiler/linker flags' @echo '' @echo 'machine is one of these from src/MAKE:' @echo '' @@ -223,34 +213,39 @@ gitversion: @cp Makefile.package Makefile.package.settings $(objdir) @cd $(objdir); rm -f .depend; \ $(MAKE) $(MFLAGS) "SRC = $(SRC)" "INC = $(INC)" depend || : -ifeq ($(mode),exe) + @rm -f $(ARLINK) $(SHLINK) $(EXE) +ifeq ($(mode),static) @cd $(objdir); \ - $(MAKE) $(MFLAGS) "OBJ = $(OBJ)" "INC = $(INC)" "SHFLAGS =" \ + $(MAKE) $(MFLAGS) "OBJ = $(OBJLIB)" "INC = $(INC)" "SHFLAGS =" \ + "LMPLIB = $(PWD)/$(ARLIB)" "ARLIB = $(PWD)/$(ARLIB)" "SHLIB = $(PWD)/$(SHLIB)" \ "EXE = ../$(EXE)" ../$(EXE) + @ln -s $(ARLIB) $(ARLINK) endif -ifeq ($(mode),shexe) +ifeq ($(mode),shared) @cd $(objdir); \ - $(MAKE) $(MFLAGS) "OBJ = $(OBJ)" "INC = $(INC)" \ + $(MAKE) $(MFLAGS) "OBJ = $(OBJLIB)" "INC = $(INC)" \ + "LMPLIB = $(PWD)/$(SHLIB)" "ARLIB = $(PWD)/$(ARLIB)" "SHLIB = $(PWD)/$(SHLIB)" \ "EXE = ../$(EXE)" ../$(EXE) + @ln -s $(SHLIB) $(SHLINK) +endif +# backward compatibility +ifeq ($(mode),exe) + $(MAKE) $(MFLAGS) mode=static $@ endif ifeq ($(mode),lib) - @cd $(objdir); \ - $(MAKE) $(MFLAGS) "OBJ = $(OBJLIB)" "INC = $(INC)" "SHFLAGS =" \ - "EXE = ../$(ARLIB)" lib - @rm -f $(ARLINK) - @ln -s $(ARLIB) $(ARLINK) + $(MAKE) $(MFLAGS) mode=static $@ +endif +ifeq ($(mode),shexe) + $(MAKE) $(MFLAGS) mode=shared $@ endif ifeq ($(mode),shlib) - @cd $(objdir); \ - $(MAKE) $(MFLAGS) "OBJ = $(OBJLIB)" "INC = $(INC)" \ - "EXE = ../$(SHLIB)" shlib - @rm -f $(SHLINK) - @ln -s $(SHLIB) $(SHLINK) + $(MAKE) $(MFLAGS) mode=shared $@ endif + ifeq ($(mode),print) @cd $(objdir); \ $(MAKE) $(MFLAGS) "OBJ = $(OBJLIB)" "INC = $(INC)" \ - "EXE = ../$(SHLIB)" -f ../Makefile.print + "EXE = ../$(ARLIB)" -f ../Makefile.print endif # Remove machine-specific object files @@ -267,12 +262,6 @@ clean-%: then cd STUBS; $(MAKE) clean; cd ..; fi rm -rf Obj_$(@:clean-%=%) Obj_shared_$(@:clean-%=%) -# Create Makefile.list - -makelist: - @$(SHELL) Make.sh style - @$(SHELL) Make.sh Makefile.list - # Make MPI STUBS library mpi-stubs: -- GitLab From f3a280a9f48900ff6777ae96f3873e14b214b107 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 8 Apr 2020 18:49:16 -0400 Subject: [PATCH 037/235] fix typo --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index a22d0fbfaf..c119aa8431 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -628,7 +628,7 @@ endif() # LAMMPS for package managers and with different prefix settings. # This requires either a shared library or that the PYTHON package is included. ############################################################################### -if(BUILD_SHARED_LIBS) OR (PKG_PYTHON)) +if(BUILD_SHARED_LIBS OR PKG_PYTHON) if(CMAKE_VERSION VERSION_LESS 3.12) find_package(PythonInterp) # Deprecated since version 3.12 else() -- GitLab From ed0971d663d2e08801270a4bfc8c843c0c2b1cfe Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 9 Apr 2020 05:44:57 -0600 Subject: [PATCH 038/235] cmake: fix a typo --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index b26689dd1f..f5f67b219e 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -73,7 +73,7 @@ if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") option(ENABLE_COVERAGE "Enable collecting code coverage data" OFF) mark_as_advanced(ENABLE_COVERAGE) if(ENABLE_COVERAGE) - set (CMAK_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage") + set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage") endif() endif() -- GitLab From d6aede25497492045d231f45f5e6a2b91fb164eb Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 9 Apr 2020 07:27:27 -0600 Subject: [PATCH 039/235] LAMMPSConfig.cmake: fixed for disabled PKG_SPACE --- cmake/LAMMPSConfig.cmake.in | 60 ++++++++++++++++++++----------------- 1 file changed, 32 insertions(+), 28 deletions(-) diff --git a/cmake/LAMMPSConfig.cmake.in b/cmake/LAMMPSConfig.cmake.in index da7ca59fb9..fac56efba2 100644 --- a/cmake/LAMMPSConfig.cmake.in +++ b/cmake/LAMMPSConfig.cmake.in @@ -2,20 +2,22 @@ include(CMakeFindDependencyMacro) if(@BUILD_MPI@) find_dependency(MPI REQUIRED CXX) endif() -if(@PKG_KSPACE@ AND @FFT@ STREQUAL "FFTW3") - if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3) - add_library(FFTW3::FFTW3 UNKNOWN IMPORTED) - set_target_properties(FFTW3::FFTW3 PROPERTIES - IMPORTED_LINK_INTERFACE_LANGUAGES "C" - IMPORTED_LOCATION "@FFTW3_LIBRARY@" - INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_INCLUDE_DIRS@") - endif() - if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F) - add_library(FFTW3F::FFTW3F UNKNOWN IMPORTED) - set_target_properties(FFTW3F::FFTW3F PROPERTIES - IMPORTED_LINK_INTERFACE_LANGUAGES "C" - IMPORTED_LOCATION "@FFTW3F_LIBRARY@" - INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_INCLUDE_DIRS@") +if(@PKG_KSPACE@) + if(@FFT@ STREQUAL "FFTW3") + if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3) + add_library(FFTW3::FFTW3 UNKNOWN IMPORTED) + set_target_properties(FFTW3::FFTW3 PROPERTIES + IMPORTED_LINK_INTERFACE_LANGUAGES "C" + IMPORTED_LOCATION "@FFTW3_LIBRARY@" + INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_INCLUDE_DIRS@") + endif() + if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F) + add_library(FFTW3F::FFTW3F UNKNOWN IMPORTED) + set_target_properties(FFTW3F::FFTW3F PROPERTIES + IMPORTED_LINK_INTERFACE_LANGUAGES "C" + IMPORTED_LOCATION "@FFTW3F_LIBRARY@" + INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_INCLUDE_DIRS@") + endif() endif() endif() if(NOT @BUILD_SHARED_LIBS@) @@ -36,20 +38,22 @@ if(NOT @BUILD_SHARED_LIBS@) if(@PKG_USER-SMD@ AND NOT @DOWNLOAD_EIGEN3@) find_dependency(Eigen3 NO_MODULE REQUIRED) endif() - if(@PKG_KSPACE@ AND @FFT@ STREQUAL "FFTW3" AND @FFT_FFTW_THREADS@) - if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3_OMP) - add_library(FFTW3::FFTW3_OMP UNKNOWN IMPORTED) - set_target_properties(FFTW3::FFTW3_OMP PROPERTIES - IMPORTED_LINK_INTERFACE_LANGUAGES "C" - IMPORTED_LOCATION "@FFTW3_OMP_LIBRARY@" - INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_OMP_INCLUDE_DIRS@") - endif() - if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F_OMP) - add_library(FFTW3F::FFTW3F_OMP UNKNOWN IMPORTED) - set_target_properties(FFTW3F::FFTW3F_OMP PROPERTIES - IMPORTED_LINK_INTERFACE_LANGUAGES "C" - IMPORTED_LOCATION "@FFTW3F_OMP_LIBRARY@" - INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_OMP_INCLUDE_DIRS@") + if(@PKG_KSPACE@) + if(@FFT@ STREQUAL "FFTW3" AND @FFT_FFTW_THREADS@) + if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3_OMP) + add_library(FFTW3::FFTW3_OMP UNKNOWN IMPORTED) + set_target_properties(FFTW3::FFTW3_OMP PROPERTIES + IMPORTED_LINK_INTERFACE_LANGUAGES "C" + IMPORTED_LOCATION "@FFTW3_OMP_LIBRARY@" + INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_OMP_INCLUDE_DIRS@") + endif() + if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F_OMP) + add_library(FFTW3F::FFTW3F_OMP UNKNOWN IMPORTED) + set_target_properties(FFTW3F::FFTW3F_OMP PROPERTIES + IMPORTED_LINK_INTERFACE_LANGUAGES "C" + IMPORTED_LOCATION "@FFTW3F_OMP_LIBRARY@" + INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_OMP_INCLUDE_DIRS@") + endif() endif() endif() if(@PKG_USER-SCAFACOS@ AND NOT @DOWNLOAD_SCAFACOS@) -- GitLab From 8dfc6cdef467aafe0d0889db3df3f7f0ce054c70 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 9 Apr 2020 07:40:17 -0600 Subject: [PATCH 040/235] Testing.cmake: some clean up --- cmake/Modules/Testing.cmake | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Testing.cmake b/cmake/Modules/Testing.cmake index 0eeef00fe9..dee47b9040 100644 --- a/cmake/Modules/Testing.cmake +++ b/cmake/Modules/Testing.cmake @@ -28,7 +28,7 @@ if(ENABLE_TESTING AND BUILD_EXE) "https://github.com/lammps/lammps-testing in LAMMPS_TESTING_SOURCE_DIR") endif() - add_test(ShowHelp ${CMAKE_BINARY_DIR}/${LAMMPS_BINARY} -help) + add_test(NAME ShowHelp COMMAND $ -help) if(EXISTS ${LAMMPS_TESTING_SOURCE_DIR}) message(STATUS "Running test discovery...") @@ -42,8 +42,7 @@ if(ENABLE_TESTING AND BUILD_EXE) string(REPLACE "-" "_" TEST_NAME ${TEST_NAME}) string(REPLACE "+" "_" TEST_NAME ${TEST_NAME}) set(TEST_NAME "test_core_${TEST_NAME}_serial") - add_test(${TEST_NAME} ${CMAKE_BINARY_DIR}/${LAMMPS_BINARY} -in ${SCRIPT_NAME}) - set_tests_properties(${TEST_NAME} PROPERTIES WORKING_DIRECTORY ${PARENT_DIR}) + add_test(NAME ${TEST_NAME} COMMAND $ -in ${SCRIPT_NAME} WORKING_DIRECTORY ${PARENT_DIR}) endforeach() list(LENGTH TEST_SCRIPTS NUM_TESTS) -- GitLab From 79fc73d3a28a771d8f90c01483bd8e10b76f30dd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 9 Apr 2020 10:11:13 -0400 Subject: [PATCH 041/235] small hack to ensure that src/MAKE/MINE is included in the git checkout --- src/MAKE/MINE/... | 0 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 src/MAKE/MINE/... diff --git a/src/MAKE/MINE/... b/src/MAKE/MINE/... new file mode 100644 index 0000000000..e69de29bb2 -- GitLab From 07d31f464399fdd0a16015a5bb6d101abe26eac8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 9 Apr 2020 10:42:11 -0400 Subject: [PATCH 042/235] remove LAMMPS_LIB_SUFFIX variable and use LAMMPS_MACHINE instead. we are now always building the executable and the library and thus they should have a consistent suffix or none. --- cmake/CMakeLists.txt | 17 ++++++----------- cmake/Modules/Packages/GPU.cmake | 2 +- cmake/Modules/Packages/MESSAGE.cmake | 2 +- cmake/Modules/Packages/USER-COLVARS.cmake | 4 ++-- cmake/Modules/Packages/USER-QMMM.cmake | 2 +- cmake/README.md | 9 --------- cmake/pkgconfig/liblammps.pc.in | 2 +- 7 files changed, 12 insertions(+), 26 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 80bbcf9a12..71510b018d 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -91,11 +91,6 @@ option(BUILD_SHARED_LIBS "Build shared library" OFF) if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg set(CMAKE_POSITION_INDEPENDENT_CODE ON) endif() -set(LAMMPS_LIB_SUFFIX "" CACHE STRING "Suffix to append to liblammps and pkg-config file") -mark_as_advanced(LAMMPS_LIB_SUFFIX) -if(LAMMPS_LIB_SUFFIX) - set(LAMMPS_LIB_SUFFIX "_${LAMMPS_LIB_SUFFIX}") -endif() option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF) @@ -170,7 +165,7 @@ else() if(NOT BUILD_SHARED_LIBS) install(TARGETS mpi_stubs EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() - set_target_properties(mpi_stubs PROPERTIES OUTPUT_NAME lammps_mpi_stubs${LAMMPS_LIB_SUFFIX}) + set_target_properties(mpi_stubs PROPERTIES OUTPUT_NAME lammps_mpi_stubs${LAMMPS_MACHINE}) target_include_directories(mpi_stubs PUBLIC $ $) install(FILES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps/mpi) if(BUILD_SHARED_LIBS) @@ -257,7 +252,7 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) if(NOT BUILD_SHARED_LIBS) install(TARGETS linalg EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() - set_target_properties(linalg PROPERTIES OUTPUT_NAME lammps_linalg${LAMMPS_LIB_SUFFIX}) + set_target_properties(linalg PROPERTIES OUTPUT_NAME lammps_linalg${LAMMPS_MACHINE}) set(BLAS_LIBRARIES "$") set(LAPACK_LIBRARIES "$") else() @@ -418,7 +413,7 @@ foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD) if(NOT BUILD_SHARED_LIBS) install(TARGETS ${PKG_LIB} EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() - set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_LIB_SUFFIX}) + set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_MACHINE}) target_link_libraries(lammps PRIVATE ${PKG_LIB}) if(PKG_LIB STREQUAL awpmd) target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include) @@ -522,7 +517,7 @@ if(LAMMPS_EXCEPTIONS) list(APPEND LAMMPS_CXX_HEADERS exceptions.h) endif() -set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX}) +set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) install(TARGETS lammps EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) target_include_directories(lammps PUBLIC $) @@ -540,8 +535,8 @@ set(LAMMPS_API_DEFINES) foreach(_DEF ${LAMMPS_DEFINES}) set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${_DEF}") endforeach() -configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc @ONLY) -install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig) +configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY) +install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig) install(EXPORT LAMMPS_Targets FILE LAMMPS_Targets.cmake NAMESPACE LAMMPS:: DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS) include(CMakePackageConfigHelpers) configure_file(LAMMPSConfig.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfig.cmake @ONLY) diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index b9e63f55da..2e609b63de 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -204,6 +204,6 @@ install(TARGETS gpu EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() target_compile_definitions(gpu PRIVATE -DLAMMPS_${LAMMPS_SIZES}) - set_target_properties(gpu PROPERTIES OUTPUT_NAME lammps_gpu${LAMMPS_LIB_SUFFIX}) + set_target_properties(gpu PROPERTIES OUTPUT_NAME lammps_gpu${LAMMPS_MACHINE}) target_sources(lammps PRIVATE ${GPU_SOURCES}) target_include_directories(lammps PRIVATE ${GPU_SOURCES_DIR}) diff --git a/cmake/Modules/Packages/MESSAGE.cmake b/cmake/Modules/Packages/MESSAGE.cmake index 28657aca07..e1dc4c1072 100644 --- a/cmake/Modules/Packages/MESSAGE.cmake +++ b/cmake/Modules/Packages/MESSAGE.cmake @@ -11,7 +11,7 @@ if(NOT BUILD_SHARED_LIBS) install(TARGETS cslib EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() target_compile_definitions(cslib PRIVATE -DLAMMPS_${LAMMPS_SIZES}) -set_target_properties(cslib PROPERTIES OUTPUT_NAME lammps_cslib${LAMMPS_LIB_SUFFIX}) +set_target_properties(cslib PROPERTIES OUTPUT_NAME lammps_cslib${LAMMPS_MACHINE}) if(BUILD_MPI) target_compile_definitions(cslib PRIVATE -DMPI_YES) set_target_properties(cslib PROPERTIES OUTPUT_NAME "csmpi") diff --git a/cmake/Modules/Packages/USER-COLVARS.cmake b/cmake/Modules/Packages/USER-COLVARS.cmake index 1aa1c954b9..281b497dea 100644 --- a/cmake/Modules/Packages/USER-COLVARS.cmake +++ b/cmake/Modules/Packages/USER-COLVARS.cmake @@ -12,7 +12,7 @@ if(COLVARS_LEPTON) if(NOT BUILD_SHARED_LIBS) install(TARGETS lepton EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() - set_target_properties(lepton PROPERTIES OUTPUT_NAME lammps_lepton${LAMMPS_LIB_SUFFIX}) + set_target_properties(lepton PROPERTIES OUTPUT_NAME lammps_lepton${LAMMPS_MACHINE}) target_include_directories(lepton PRIVATE ${LEPTON_DIR}/include) endif() @@ -21,7 +21,7 @@ if(NOT BUILD_SHARED_LIBS) install(TARGETS colvars EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() target_compile_definitions(colvars PRIVATE -DLAMMPS_${LAMMPS_SIZES}) -set_target_properties(colvars PROPERTIES OUTPUT_NAME lammps_colvars${LAMMPS_LIB_SUFFIX}) +set_target_properties(colvars PROPERTIES OUTPUT_NAME lammps_colvars${LAMMPS_MACHINE}) target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars) target_link_libraries(lammps PRIVATE colvars) diff --git a/cmake/Modules/Packages/USER-QMMM.cmake b/cmake/Modules/Packages/USER-QMMM.cmake index 06728386c0..76bb76fa5a 100644 --- a/cmake/Modules/Packages/USER-QMMM.cmake +++ b/cmake/Modules/Packages/USER-QMMM.cmake @@ -7,6 +7,6 @@ add_library(qmmm STATIC ${LAMMPS_LIB_SOURCE_DIR}/qmmm/libqmmm.c) if(NOT BUILD_SHARED_LIBS) install(TARGETS qmmm EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() -set_target_properties(qmmm PROPERTIES OUTPUT_NAME lammps_qmmm${LAMMPS_LIB_SUFFIX}) +set_target_properties(qmmm PROPERTIES OUTPUT_NAME lammps_qmmm${LAMMPS_MACHINE}) target_link_libraries(lammps PRIVATE qmmm) target_include_directories(qmmm PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/qmmm) diff --git a/cmake/README.md b/cmake/README.md index 4eb6492cd2..cc2b2e8fad 100644 --- a/cmake/README.md +++ b/cmake/README.md @@ -293,15 +293,6 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP - - LAMMPS_LIB_SUFFIX - allows appending a suffix to the generated LAMMPS library - -
    -
    *none* (default)
    -
    - - BUILD_SHARED_LIBS control whether to build LAMMPS as a shared-library diff --git a/cmake/pkgconfig/liblammps.pc.in b/cmake/pkgconfig/liblammps.pc.in index 96dab89161..ca2c6191b7 100644 --- a/cmake/pkgconfig/liblammps.pc.in +++ b/cmake/pkgconfig/liblammps.pc.in @@ -27,6 +27,6 @@ Description: Large-scale Atomic/Molecular Massively Parallel Simulator Library URL: http://lammps.sandia.gov Version: @PROJECT_VERSION@ Requires: -Libs: -L${libdir} -llammps@LAMMPS_LIB_SUFFIX@ +Libs: -L${libdir} -llammps@LAMMPS_MACHINE@ Libs.private: -lm Cflags: -I${includedir} @LAMMPS_API_DEFINES@ -- GitLab From dab9cc617aee6e23077814a91569015b6c2ee08e Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 9 Apr 2020 19:38:12 +0200 Subject: [PATCH 043/235] delete entry at README --- src/USER-MISC/README | 1 - 1 file changed, 1 deletion(-) diff --git a/src/USER-MISC/README b/src/USER-MISC/README index f9c99ffcff..91d630e560 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -88,7 +88,6 @@ pair_style ilp/graphene/hbn, Wengen Ouyang (Tel Aviv University), w.g.ouyang at pair_style lebedeva/z, Zbigniew Koziol (National Center for Nuclear Research), softquake at gmail dot com, 4 Jan 19 pair_style lennard/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 pair_style list, Axel Kohlmeyer (Temple U), akohlmey at gmail.com, 1 Jun 13 -pair_style lj/class2/coul/long/cs, Evangelos Voyiatzis, evoyiatzis at gmail.com, 7 April 2020 pair_style lj/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 pair_style local/density, Tanmoy Sanyal (tanmoy dot 7989 at gmail.com) and M. Scott Shell (UCSB), and David Rosenberger (TU Darmstadt), 9 Sept 19 pair_style kolmogorov/crespi/full, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18 -- GitLab From d4757e53305b6093136f060f9e3bbe73c6d4f4af Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 9 Apr 2020 19:41:27 +0200 Subject: [PATCH 044/235] move cpp file to CORESHELL folder --- src/{USER-MISC => CORESHELL}/pair_lj_class2_coul_long_cs.cpp | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename src/{USER-MISC => CORESHELL}/pair_lj_class2_coul_long_cs.cpp (100%) diff --git a/src/USER-MISC/pair_lj_class2_coul_long_cs.cpp b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp similarity index 100% rename from src/USER-MISC/pair_lj_class2_coul_long_cs.cpp rename to src/CORESHELL/pair_lj_class2_coul_long_cs.cpp -- GitLab From 52bc8c398df28fdd6f2b5ff3da3e524e3d6b7936 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 9 Apr 2020 19:42:32 +0200 Subject: [PATCH 045/235] move header file to CORESHELL folder --- src/{USER-MISC => CORESHELL}/pair_lj_class2_coul_long_cs.h | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename src/{USER-MISC => CORESHELL}/pair_lj_class2_coul_long_cs.h (100%) diff --git a/src/USER-MISC/pair_lj_class2_coul_long_cs.h b/src/CORESHELL/pair_lj_class2_coul_long_cs.h similarity index 100% rename from src/USER-MISC/pair_lj_class2_coul_long_cs.h rename to src/CORESHELL/pair_lj_class2_coul_long_cs.h -- GitLab From 4534096ad12a191aaf6bd9e52c04987874ff93eb Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 9 Apr 2020 19:44:48 +0200 Subject: [PATCH 046/235] Update Install.sh --- src/CORESHELL/Install.sh | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/CORESHELL/Install.sh b/src/CORESHELL/Install.sh index 93c8fe8132..f8b75d1f25 100755 --- a/src/CORESHELL/Install.sh +++ b/src/CORESHELL/Install.sh @@ -41,6 +41,8 @@ action pair_coul_long_cs.cpp pair_coul_long.cpp action pair_coul_long_cs.h pair_coul_long.h action pair_lj_cut_coul_long_cs.cpp pair_lj_cut_coul_long.cpp action pair_lj_cut_coul_long_cs.h pair_lj_cut_coul_long.h +action pair_lj_class2_coul_long_cs.cpp pair_lj_class2_coul_long.cpp +action pair_lj_class2_coul_long_cs.h pair_lj_class2_coul_long.h action pair_born_coul_wolf_cs.cpp pair_born_coul_wolf.cpp action pair_born_coul_wolf_cs.h pair_born_coul_wolf.h -- GitLab From a1992ce01da7d3290abdf537f77ef0cea4f4bff0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 9 Apr 2020 14:16:00 -0400 Subject: [PATCH 047/235] tweak linking procedure to maximize shared code and have the least issues with rpath --- src/MAKE/Makefile.mpi | 14 +++++++++----- src/MAKE/Makefile.serial | 14 +++++++++----- src/Makefile | 29 ++++++++++++++--------------- 3 files changed, 32 insertions(+), 25 deletions(-) diff --git a/src/MAKE/Makefile.mpi b/src/MAKE/Makefile.mpi index 762ced9b0d..fba9789724 100644 --- a/src/MAKE/Makefile.mpi +++ b/src/MAKE/Makefile.mpi @@ -85,18 +85,22 @@ vpath %.h .. # Link target -$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLIB) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(ARLIB) $(OBJ) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) $(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(SHLIB) \ + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial index 8bd97820d3..ee07041bf4 100644 --- a/src/MAKE/Makefile.serial +++ b/src/MAKE/Makefile.serial @@ -85,18 +85,22 @@ vpath %.h .. # Link target -$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLIB) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(ARLIB) $(OBJ) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) $(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(SHLIB) \ + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules diff --git a/src/Makefile b/src/Makefile index 5f7f57ce3c..d111636ee3 100644 --- a/src/Makefile +++ b/src/Makefile @@ -7,20 +7,21 @@ PYTHON = python # Definitions -ROOT = lmp -EXE = lmp_$@ +ROOT = lmp +EXE = lmp_$@ ARLIB = liblammps_$@.a -SHLIB = liblammps_$@.so +SHLIB = liblammps_$@.so ARLINK = liblammps.a SHLINK = liblammps.so TMPNAME= tmp_$@_name +LMPLINK=$(shell echo $(ARLIB) | sed -e 's,lib\([+0-9a-z_-]\+\)\.a$$,-L. -l\1,') OBJDIR = Obj_$@ OBJSHDIR = Obj_shared_$@ -SRC = $(wildcard *.cpp) -INC = $(filter-out lmpinstalledpkgs.h lmpgitversion.h,$(wildcard *.h)) -OBJ = $(SRC:.cpp=.o) +SRC = $(wildcard *.cpp) +INC = $(filter-out lmpinstalledpkgs.h lmpgitversion.h,$(wildcard *.h)) +OBJ = $(SRC:.cpp=.o) SRCLIB = $(filter-out main.cpp,$(SRC)) OBJLIB = $(filter-out main.o,$(OBJ)) @@ -181,11 +182,9 @@ gitversion: mv ${TMPNAME}.lmpgitversion lmpgitversion.h || rm ${TMPNAME}.lmpgitversion ; \ else mv ${TMPNAME}.lmpgitversion lmpgitversion.h ; fi -# Build LAMMPS in one of 4 modes -# exe = exe with static compile in Obj_machine (default) -# shexe = exe with shared compile in Obj_shared_machine -# lib = static lib in Obj_machine -# shlib = shared lib in Obj_shared_machine +# Build LAMMPS in one of 2 modes +# static = static compile in Obj_machine (default) +# shared = shared compile in Obj_shared_machine .DEFAULT: @if [ $@ = "serial" ]; \ @@ -217,15 +216,15 @@ gitversion: ifeq ($(mode),static) @cd $(objdir); \ $(MAKE) $(MFLAGS) "OBJ = $(OBJLIB)" "INC = $(INC)" "SHFLAGS =" \ - "LMPLIB = $(PWD)/$(ARLIB)" "ARLIB = $(PWD)/$(ARLIB)" "SHLIB = $(PWD)/$(SHLIB)" \ - "EXE = ../$(EXE)" ../$(EXE) + "LMPLIB = $(ARLIB)" "ARLIB = $(ARLIB)" "SHLIB = $(SHLIB)" \ + "LMPLINK = $(LMPLINK)" "EXE = $(EXE)" ../$(EXE) @ln -s $(ARLIB) $(ARLINK) endif ifeq ($(mode),shared) @cd $(objdir); \ $(MAKE) $(MFLAGS) "OBJ = $(OBJLIB)" "INC = $(INC)" \ - "LMPLIB = $(PWD)/$(SHLIB)" "ARLIB = $(PWD)/$(ARLIB)" "SHLIB = $(PWD)/$(SHLIB)" \ - "EXE = ../$(EXE)" ../$(EXE) + "LMPLIB = $(SHLIB)" "ARLIB = $(ARLIB)" "SHLIB = $(SHLIB)" \ + "LMPLINK = $(LMPLINK)" "EXE = $(EXE)" ../$(EXE) @ln -s $(SHLIB) $(SHLINK) endif # backward compatibility -- GitLab From 874ef6afc17b668d8cc5d14bf2fbb3c3807b4766 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 9 Apr 2020 12:36:57 -0600 Subject: [PATCH 048/235] cmake: add error when trying to install downloaded libs --- cmake/Modules/Packages/KIM.cmake | 3 +++ cmake/Modules/Packages/KOKKOS.cmake | 3 +++ cmake/Modules/Packages/LATTE.cmake | 3 +++ cmake/Modules/Packages/MSCG.cmake | 3 +++ cmake/Modules/Packages/USER-PLUMED.cmake | 3 +++ cmake/Modules/Packages/USER-SCAFACOS.cmake | 3 +++ cmake/Modules/Packages/USER-SMD.cmake | 3 +++ cmake/Modules/Packages/VORONOI.cmake | 3 +++ 8 files changed, 24 insertions(+) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index d7fe19d551..20f7289472 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -51,6 +51,9 @@ if(DOWNLOAD_KIM) INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include/kim-api") target_link_libraries(lammps PRIVATE LAMMPS::KIM) add_dependencies(LAMMPS::KIM kim_build) + if(BUILD_LIB) + install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") + endif() else() find_package(PkgConfig REQUIRED) pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION}) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index d2b8f19167..ae325b5748 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -22,6 +22,9 @@ if(DOWNLOAD_KOKKOS) INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS}) target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS) add_dependencies(LAMMPS::KOKKOS kokkos_build) + if(BUILD_LIB) + install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") + endif() elseif(EXTERNAL_KOKKOS) find_package(Kokkos 3) if(NOT Kokkos_FOUND) diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake index 7b8025bf50..1c00805780 100644 --- a/cmake/Modules/Packages/LATTE.cmake +++ b/cmake/Modules/Packages/LATTE.cmake @@ -27,6 +27,9 @@ if(DOWNLOAD_LATTE) INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}") target_link_libraries(lammps PRIVATE LAMMPS::LATTE) add_dependencies(LAMMPS::LATTE latte_build) + if(BUILD_LIB) + install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") + endif() else() find_package(LATTE) if(NOT LATTE_FOUND) diff --git a/cmake/Modules/Packages/MSCG.cmake b/cmake/Modules/Packages/MSCG.cmake index 55f71588fe..72691eb294 100644 --- a/cmake/Modules/Packages/MSCG.cmake +++ b/cmake/Modules/Packages/MSCG.cmake @@ -35,6 +35,9 @@ if(DOWNLOAD_MSCG) INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}") target_link_libraries(lammps PRIVATE LAMMPS::MSCG) add_dependencies(LAMMPS::MSCG mscg_build) + if(BUILD_LIB) + install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") + endif() else() find_package(MSCG) if(NOT MSCG_FOUND) diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake index d47c365637..15354813fd 100644 --- a/cmake/Modules/Packages/USER-PLUMED.cmake +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -70,6 +70,9 @@ if(DOWNLOAD_PLUMED) ExternalProject_get_property(plumed_build INSTALL_DIR) add_library(LAMMPS::PLUMED UNKNOWN IMPORTED) add_dependencies(LAMMPS::PLUMED plumed_build) + if(BUILD_LIB) + install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") + endif() if(PLUMED_MODE STREQUAL "STATIC") set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_WRAPPER_CXX=1") set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/libplumed.a INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}") diff --git a/cmake/Modules/Packages/USER-SCAFACOS.cmake b/cmake/Modules/Packages/USER-SCAFACOS.cmake index d92a83f7c1..04c54fdcdd 100644 --- a/cmake/Modules/Packages/USER-SCAFACOS.cmake +++ b/cmake/Modules/Packages/USER-SCAFACOS.cmake @@ -52,6 +52,9 @@ if(DOWNLOAD_SCAFACOS) INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/libfcs.a;${INSTALL_DIR}/lib/libfcs_direct.a;${INSTALL_DIR}/lib/libfcs_ewald.a;${INSTALL_DIR}/lib/libfcs_fmm.a;${INSTALL_DIR}/lib/libfcs_p2nfft.a;${INSTALL_DIR}/lib/libfcs_p3m.a;GSL::gsl;${INSTALL_DIR}/lib/libfcs_near.a;${INSTALL_DIR}/lib/libfcs_gridsort.a;${INSTALL_DIR}/lib/libfcs_resort.a;${INSTALL_DIR}/lib/libfcs_redist.a;${INSTALL_DIR}/lib/libfcs_common.a;${INSTALL_DIR}/lib/libfcs_pnfft.a;${INSTALL_DIR}/lib/libfcs_pfft.a;${INSTALL_DIR}/lib/libfcs_fftw3_mpi.a;${INSTALL_DIR}/lib/libfcs_fftw3.a;MPI::MPI_Fortran;MPI::MPI_C") target_link_libraries(lammps PRIVATE LAMMPS::SCAFACOS) add_dependencies(LAMMPS::SCAFACOS scafacos_build) + if(BUILD_LIB) + install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") + endif() else() find_package(PkgConfig REQUIRED) pkg_check_modules(SCAFACOS REQUIRED IMPORTED_TARGET scafacos) diff --git a/cmake/Modules/Packages/USER-SMD.cmake b/cmake/Modules/Packages/USER-SMD.cmake index 6984b24d52..709e0b4fe0 100644 --- a/cmake/Modules/Packages/USER-SMD.cmake +++ b/cmake/Modules/Packages/USER-SMD.cmake @@ -18,6 +18,9 @@ if(DOWNLOAD_EIGEN3) set_target_properties(LAMMPS::EIGEN3 PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}") target_link_libraries(lammps PRIVATE LAMMPS::EIGEN3) add_dependencies(LAMMPS::EIGEN3 Eigen3_build) + if(BUILD_LIB) + install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") + endif() else() find_package(Eigen3 NO_MODULE) mark_as_advanced(Eigen3_DIR) diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake index 39d494928b..51c9579c8d 100644 --- a/cmake/Modules/Packages/VORONOI.cmake +++ b/cmake/Modules/Packages/VORONOI.cmake @@ -35,6 +35,9 @@ if(DOWNLOAD_VORO) INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/src") target_link_libraries(lammps PRIVATE LAMMPS::VORO) add_dependencies(LAMMPS::VORO voro_build) + if(BUILD_LIB) + install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") + endif() else() find_package(VORO) if(NOT VORO_FOUND) -- GitLab From 3d2d2cb6689e94a53ea1a2daacdcda39b3126f34 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 9 Apr 2020 15:43:05 -0400 Subject: [PATCH 049/235] update documentation for the changes to the build procedure --- doc/src/Build_basics.rst | 239 +++++++++++++++++++++------------------ doc/src/Build_link.rst | 147 +++++++++++++----------- 2 files changed, 207 insertions(+), 179 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 8ad48b0810..8a81836614 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -6,7 +6,7 @@ CMake and make: * :ref:`Serial vs parallel build ` * :ref:`Choice of compiler and compile/link options ` -* :ref:`Build LAMMPS as an executable or a library ` +* :ref:`Build the LAMMPS executable and library ` * :ref:`Build the LAMMPS documentation ` * :ref:`Install LAMMPS after a build ` @@ -28,8 +28,8 @@ MPI STUBS library. Independent of the distributed memory MPI parallelization, parts of LAMMPS are also written with support for shared memory parallelization -using the OpenMP threading standard. A more detailed discussion of that -is below. +using the `OpenMP `_ threading +standard. A more detailed discussion of that is below. **CMake build**\ : @@ -41,7 +41,7 @@ is below. # no default value The executable created by CMake (after running make) is named ``lmp`` unless -the LAMMPS_MACHINE option is set. When setting ``LAMMPS_MACHINE=name`` +the ``LAMMPS_MACHINE`` option is set. When setting ``LAMMPS_MACHINE=name`` the executable will be called ``lmp_name``. Using ``BUILD_MPI=no`` will enforce building a serial executable using the MPI STUBS library. @@ -55,18 +55,20 @@ The build with traditional makefiles has to be done inside the source folder ``s make serial # serial build, produces lmp_serial using Makefile/serial make mybox # uses Makefile.mybox to produce lmp_mybox -Any "make machine" command will look up the make settings from a file -Makefile.machine, create a folder Obj_machine with all objects and -generated files and an executable called ``lmp_machine``\ . The standard -parallel build with ``make mpi`` assumes a standard MPI installation with -MPI compiler wrappers where all necessary compiler and linker flags to -get access and link with the suitable MPI headers and libraries are set -by the wrapper programs. For other cases or the serial build, you have -to adjust the make file variables ``MPI_INC``, ``MPI_PATH``, ``MPI_LIB`` -as well as ``CC`` and ``LINK``\ . To enable OpenMP threading usually -a compiler specific flag needs to be added to the compile and link -commands. For the GNU compilers, this is ``-fopenmp``\ , which can be -added to the ``CC`` and ``LINK`` makefile variables. +Any ``make machine`` command will look up the make settings from a file +``Makefile.machine`` in the folder ``src/MAKE`` or one of its +subdirectories ``MINE``, ``MACHINES``, or ``OPTIONS``, create a folder +``Obj_machine`` with all objects and generated files and an executable +called ``lmp_machine``\ . The standard parallel build with ``make mpi`` +assumes a standard MPI installation with MPI compiler wrappers where all +necessary compiler and linker flags to get access and link with the +suitable MPI headers and libraries are set by the wrapper programs. For +other cases or the serial build, you have to adjust the make file +variables ``MPI_INC``, ``MPI_PATH``, ``MPI_LIB`` as well as ``CC`` and +``LINK``\ . To enable OpenMP threading usually a compiler specific flag +needs to be added to the compile and link commands. For the GNU +compilers, this is ``-fopenmp``\ , which can be added to the ``CC`` and +``LINK`` makefile variables. For the serial build the following make variables are set (see src/MAKE/Makefile.serial): @@ -80,18 +82,19 @@ For the serial build the following make variables are set (see src/MAKE/Makefile You also need to build the STUBS library for your platform before making LAMMPS itself. A ``make serial`` build does this for you automatically, -otherwise, type ``make mpi-stubs`` from the src directory, or ``make`` from -the src/STUBS dir. If the build fails, you will need to edit the -STUBS/Makefile for your platform. The stubs library does not provide -MPI/IO functions required by some LAMMPS packages, e.g. MPIIO or USER-LB, -and thus is not compatible with those packages. +otherwise, type ``make mpi-stubs`` from the src directory, or ``make`` +from the ``src/STUBS`` dir. If the build fails, you may need to edit +the ``STUBS/Makefile`` for your platform. The stubs library does not +provide MPI/IO functions required by some LAMMPS packages, +e.g. ``MPIIO`` or ``USER-LB``, and thus is not compatible with those +packages. .. note:: The file ``src/STUBS/mpi.c`` provides a CPU timer function called - MPI_Wtime() that calls gettimeofday() . If your operating system - does not support gettimeofday() , you will need to insert code to - call another timer. Note that the ANSI-standard function clock() + ``MPI_Wtime()`` that calls ``gettimeofday()``. If your operating system + does not support ``gettimeofday()``, you will need to insert code to + call another timer. Note that the ANSI-standard function ``clock()`` rolls over after an hour or so, and is therefore insufficient for timing long LAMMPS simulations. @@ -111,20 +114,22 @@ self-installed MPICH or OpenMPI, so you should study the provided documentation to find out how to build and link with it. The majority of OpenMP (threading) support in LAMMPS is provided by the -USER-OMP package; see the :doc:`Speed omp ` doc page for -details. The USER-INTEL package also includes OpenMP threading (it is -compatible with USER-OMP) and adds vectorization support when compiled -with compatible compilers, in particular the Intel compilers on top of -OpenMP. Also, the KOKKOS package can be compiled to include OpenMP -threading. +``USER-OMP`` package; see the :doc:`Speed omp ` doc page for +details. The ``USER-INTEL`` package also includes OpenMP threading (it +is compatible with ``USER-OMP`` and will usually fall back on styles +from that package, if a ``USER-INTEL`` does not exist) and adds +vectorization support when compiled with compatible compilers, in +particular the Intel compilers on top of OpenMP. Also, the ``KOKKOS`` +package can be compiled to include OpenMP threading. In addition, there are a few commands in LAMMPS that have native OpenMP -support included as well. These are commands in the MPIIO, SNAP, -USER-DIFFRACTION, and USER-DPD packages. In addition some packages -support OpenMP threading indirectly through the libraries they interface -to: e.g. LATTE and USER-COLVARS. See the :doc:`Packages details -` doc page for more info on these packages and the doc -pages for their respective commands for OpenMP threading info. +support included as well. These are commands in the ``MPIIO``, +``SNAP``, ``USER-DIFFRACTION``, and ``USER-DPD`` packages. In addition +some packages support OpenMP threading indirectly through the libraries +they interface to: e.g. ``LATTE``, ``KSPACE``, and ``USER-COLVARS``. +See the :doc:`Packages details ` doc page for more +info on these packages and the doc pages for their respective commands +for OpenMP threading info. For CMake, if you use ``BUILD_OMP=yes``, you can use these packages and turn on their native OpenMP support and turn on their native OpenMP @@ -158,15 +163,18 @@ this conversion. Choice of compiler and compile/link options --------------------------------------------------------- -The choice of compiler and compiler flags can be important for +The choice of compiler and compiler flags can be important for maximum performance. Vendor provided compilers for a specific hardware can produce faster code than open-source compilers like the GNU compilers. -On x86 hardware most popular compilers are quite similar in performance -of C/C++ code at high optimization levels. When using the USER-INTEL -package, there is a distinct advantage in using the `Intel C++ compiler -`_ due to much improved vectorization through SSE and AVX -instructions on compatible hardware as the source code includes changes -and compiler directives to enable high degrees of vectorization. +On the most common x86 hardware most popular C++ compilers are quite +similar in performance of C/C++ code at high optimization levels. When +using the ``USER-INTEL`` package, there is a distinct advantage in using +the `Intel C++ compiler `_ due to much improved vectorization +through SSE and AVX instructions on compatible hardware as the source +code includes changes and Intel compiler specific directives to enable +high degrees of vectorization. This may change over time as equivalent +vectorization directives are included into OpenMP standard revisions and +other compilers adopt them. .. _intel: https://software.intel.com/en-us/intel-compilers @@ -177,17 +185,20 @@ LAMMPS. **CMake build**\ : -By default CMake will use a compiler it finds and it will add -optimization flags appropriate to that compiler and any -:doc:`accelerator packages ` you have included in the -build. - -You can tell CMake to look for a specific compiler with these variable -settings. Likewise you can specify the corresponding ``CMAKE_*_FLAGS`` -variables if you want to experiment with alternate optimization flags. -You should specify all 3 compilers, so that the small number of LAMMPS -source files written in C or Fortran are built with a compiler consistent -with the one used for all the C++ files: +By default CMake will use a compiler it finds according to internal +preferences and it will add optimization flags appropriate to that +compiler and any :doc:`accelerator packages ` you have +included in the build. + +You can tell CMake to look for a specific compiler with setting CMake +variable during configuration. For a few common choices, there are also +presets in the ``cmake/presets`` folder. For convenience, there is a +``CMAKE_TUNE_FLAGS`` variable that can be set to apply global compiler +options. More on that below, but you can also specify the corresponding +``CMAKE_*_FLAGS`` variables individually if you want to experiment with +alternate optimization flags. You should specify all 3 compilers, so +that the (few) LAMMPS source files written in C or Fortran are built +with a compiler consistent with the one used for the C++ files: .. code-block:: bash @@ -210,16 +221,17 @@ A few example command lines are: # Building with LLVM/Clang Compilers: cmake ../cmake -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_Fortran_COMPILER=flang -For compiling with the Clang/LLVM compilers a special CMake preset is -included that can be loaded with `-C ../cmake/presets/clang.cmake`. +For compiling with the Clang/LLVM compilers a CMake preset is provided that +can be loaded with `-C ../cmake/presets/clang.cmake`. Similarly, +`-C ../cmake/presets/intel.cmake` should switch the -In addition you can set ``CMAKE_TUNE_FLAGS`` to specifically add compiler -flags to tune for optimal performance on given hosts. By default these are -initialized to some compiler specific flags, where known, to optimize the -LAMMPS executable with optimizations and instructions available on the host -where LAMMPS is compiled. For example, for Intel compilers this would be -``-xHost`` and for GNU compilers this would be ``-march=native``. To turn -these flags off, set ``-D CMAKE_TUNE_FLAGS=``. +In addition you can set ``CMAKE_TUNE_FLAGS`` to specifically add +compiler flags to tune for optimal performance on given hosts. By +default these are initialized to some compiler specific flags, to +optimize the LAMMPS executable with optimizations and instructions +available on the host where LAMMPS is compiled. For example, for Intel +compilers this would be ``-xHost`` and for GNU compilers this would be +``-march=native``. To turn these flags off, do ``-D CMAKE_TUNE_FLAGS=``. .. note:: @@ -235,11 +247,11 @@ these flags off, set ``-D CMAKE_TUNE_FLAGS=``. The "compiler/linker settings" section of a Makefile.machine lists compiler and linker settings for your C++ compiler, including optimization flags. For a parallel build it is recommended to use -mpicxx or mpiCC, since these compiler wrappers will include a variety of -settings appropriate for your MPI installation and thus avoiding the -guesswork of finding the right flags. +``mpicxx`` or ``mpiCC``, since these compiler wrappers will include a +variety of settings appropriate for your MPI installation and thus +avoiding the guesswork of finding the right flags. -Parallel build (see src/MAKE/Makefile.mpi): +Parallel build (see ``src/MAKE/Makefile.mpi``): .. code-block:: bash @@ -248,7 +260,7 @@ Parallel build (see src/MAKE/Makefile.mpi): LINK = mpicxx LINKFLAGS = -g -O -Serial build (see src/MAKE/Makefile.serial): +Serial build with GNU gcc (see ``src/MAKE/Makefile.serial``): .. code-block:: make @@ -284,69 +296,74 @@ Serial build (see src/MAKE/Makefile.serial): .. _exe: -Build LAMMPS as an executable or a library ----------------------------------------------------- +Build the LAMMPS executable and library +--------------------------------------- -LAMMPS can be built as either an executable or as a static or shared -library. The LAMMPS library can be called from another application or -a scripting language. See the :doc:`Howto couple ` doc +LAMMPS is always built as a library of C++ classes plus an executable. +The executable is a simple ``main()`` function that sets up MPI and then +creates a LAMMPS class instance from the LAMMPS library, which +will then process commands provided via a file or from the console +input. The LAMMPS library can also be called from another application +or a scripting language. See the :doc:`Howto couple ` doc page for more info on coupling LAMMPS to other codes. See the :doc:`Python ` doc page for more info on wrapping and running LAMMPS from Python via its library interface. **CMake build**\ : -For CMake builds, you can select through setting CMake variables which -files the compilation produces during the configuration step. If none -are set, defaults are applied. +For CMake builds, you can select through setting CMake variables between +building a shared or a static LAMMPS library and what kind of suffix is +added to them (in case you want to concurrently install multiple variants +of binaries with different settings). If none are set, defaults are applied. .. code-block:: bash - -D BUILD_EXE=value # yes (default) or no - -D BUILD_LIB=value # yes or no (default) -D BUILD_SHARED_LIBS=value # yes or no (default) - -D LAMMPS_LIB_SUFFIX=name # name = mpi, serial, mybox, titan, laptop, etc + -D LAMMPS_MACHINE=name # name = mpi, serial, mybox, titan, laptop, etc # no default value -Setting ``BUILD_EXE=no`` will not produce an executable. Setting -``BUILD_LIB=yes`` will produce a static library named ``liblammps.a``\ . -Setting both ``BUILD_LIB=yes`` and ``BUILD_SHARED_LIBS=yes`` will produce a -shared library named ``liblammps.so`` instead. If ``LAMMPS_LIB_SUFFIX=name`` -is set in addition, the name of the generated libraries will be changed to -either ``liblammps_name.a`` or ``liblammps_name.so``\ , respectively. +The compilation will always produce a LAMMPS library and an executable +linked to it. By default this will be a static library named +``liblammps.a`` and an executable named ``lmp`` Setting +``BUILD_SHARED_LIBS=yes`` will instead produce a shared library called +``liblammps.so`` (or ``liblammps.dylib`` or ``liblammps.dll`` depending +on the platform) If ``LAMMPS_MACHINE=name`` is set in addition, the name +of the generated libraries will be changed to either +``liblammps_name.a`` or ``liblammps_name.so``\ , respectively and the +executable will be called ``lmp_name``. **Traditional make**\ : With the traditional makefile based build process, the choice of the generated executable or library depends on the "mode" setting. -Several options are available and ``mode=exe`` is the default. +Several options are available and ``mode=static`` is the default. .. code-block:: bash make machine # build LAMMPS executable lmp_machine - make mode=exe machine # same as "make machine" - make mode=lib machine # build LAMMPS static lib liblammps_machine.a - make mode=shlib machine # build LAMMPS shared lib liblammps_machine.so - make mode=shexe machine # same as "mode=exe" but uses objects from "mode=shlib" - -The two "exe" builds will generate and executable ``lmp_machine``\ , -while the two library builds will create a file ``liblammps_machine.a`` -or ``liblammps_machine.so``\ . They will also create generic soft links, -named ``liblammps.a`` and ``liblammps.so``\ , which point to the specific + make mode=static machine # same as "make machine" + make mode=shared machine # build LAMMPS shared lib liblammps_machine.so instead + +The "static" build will generate a static library called +``liblammps_machine.a`` and an executable named ``lmp_machine``\ , while +the "shared" build will generate a shared library +``liblammps_machine.so`` instead and ``lmp_machine`` will be linked to +it. The build step will also create generic soft links, named +``liblammps.a`` and ``liblammps.so``\ , which point to the specific ``liblammps_machine.a/so`` files. **CMake and make info**\ : -Note that for a shared library to be usable by a calling program, all -the auxiliary libraries it depends on must also exist as shared -libraries. This will be the case for libraries included with LAMMPS, -such as the dummy MPI library in src/STUBS or any package libraries in -the lib/packages directory, since they are always built in a shared -library compatible way using the ``-fPIC`` switch. However, if a library -like MPI or FFTW does not exist as a shared library, the shared library -build may generate an error. This means you will need to install a -shared library version of the auxiliary library. The build instructions -for the library should tell you how to do this. +Note that for creating a shared library, all the libraries it depends on +must be compiled to be compatible with shared libraries. This should be +the case for libraries included with LAMMPS, such as the dummy MPI +library in ``src/STUBS`` or any package libraries in the ``lib`` +directory, since they are always built in a shared library compatible +way using the ``-fPIC`` compiler switch. However, if an auxiliary +library (like MPI or FFTW) does not exist as a compatible format, the +shared library linking step may generate an error. This means you will +need to install a compatible version of the auxiliary library. The +build instructions for that library should tell you how to do this. As an example, here is how to build and install the `MPICH library `_, a popular open-source version of MPI, as a shared library @@ -360,10 +377,12 @@ in the default /usr/local/lib location: make make install -You may need to use ``sudo make install`` in place of the last line if you -do not have write privileges for ``/usr/local/lib``. The end result should -be the file ``/usr/local/lib/libmpich.so``. On many Linux installations the -folder ``${HOME}/.local`` is an alternative to using ``/usr/local`` and does +You may need to use ``sudo make install`` in place of the last line if +you do not have write privileges for ``/usr/local/lib`` or use the +``--prefix`` configuration option to select an installation folder, +where you do have write access. The end result should be the file +``/usr/local/lib/libmpich.so``. On many Linux installations the folder +``${HOME}/.local`` is an alternative to using ``/usr/local`` and does not require superuser or sudo access. In that case the configuration step becomes: @@ -371,7 +390,7 @@ step becomes: ./configure --enable-shared --prefix=${HOME}/.local -Avoiding using "sudo" for custom software installation (i.e. from source +Avoiding to use "sudo" for custom software installation (i.e. from source and not through a package manager tool provided by the OS) is generally recommended to ensure the integrity of the system software installation. diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst index b18dc49e38..39fc4fe40a 100644 --- a/doc/src/Build_link.rst +++ b/doc/src/Build_link.rst @@ -1,33 +1,35 @@ Link LAMMPS as a library to another code ======================================== -LAMMPS can be used as a library by another application, including -Python scripts. The files src/library.cpp and library.h define the +LAMMPS is designed as a library of C++ objects and can thus be +integrated into other applications including Python scripts. +The files ``src/library.cpp`` and ``src/library.h`` define a C-style API for using LAMMPS as a library. See the :doc:`Howto library ` doc page for a description of the interface and how to extend it for your needs. The :doc:`Build basics ` doc page explains how to build -LAMMPS as either a shared or static library. This results in one of -these 2 files: - -.. code-block:: bash - - liblammps.so # shared library - liblammps.a # static library +LAMMPS as either a shared or static library. This results in a file +in the compilation folder called ``liblammps.a`` or ``liblammps_.a`` +in case of building a static library. In case of a shared library +the name is the same only that the suffix is going to be either ``.so`` +or ``.dylib`` or ``.dll`` instead of ``.a`` depending on the OS. +In some cases the ``.so`` file may be a symbolic link to a file with +the suffix ``.so.0`` (or some other number). .. note:: - Care should be taken to use the same MPI library for the calling - code and the LAMMPS library. The library.h file includes mpi.h and - uses definitions from it so those need to be available and - consistent. When LAMMPS is compiled with the MPI STUBS library, - then its mpi.h file needs to be included. While it is technically - possible to use a full MPI library in the calling code and link to - a serial LAMMPS library compiled with MPI STUBS, it is recommended - to use the *same* MPI library for both, and then use MPI_Comm_split() - in the calling code to pass a suitable communicator with a subset - of MPI ranks to the function creating the LAMMPS instance. + Care should be taken to use the same MPI library for the calling code + and the LAMMPS library. The ``library.h`` file includes ``mpi.h`` + and uses definitions from it so those need to be available and + consistent. When LAMMPS is compiled with the included STUBS MPI + library, then its ``mpi.h`` file needs to be included. While it is + technically possible to use a full MPI library in the calling code + and link to a serial LAMMPS library compiled with MPI STUBS, it is + recommended to use the *same* MPI library for both, and then use + ``MPI_Comm_split()`` in the calling code to pass a suitable + communicator with a subset of MPI ranks to the function creating the + LAMMPS instance. ---------- @@ -42,11 +44,11 @@ executable code from the library is copied into the calling executable. *CMake build*\ : -This assumes that LAMMPS has been configured with "-D BUILD_LIB=yes" -and installed with "make install" and the PKG_CONFIG_PATH environment -variable updated to include the *liblammps.pc* file installed into the -configured destination folder, if needed. The commands to compile and -link the coupled executable are then: +This assumes that LAMMPS has been configured without setting a +``LAMMPS_MACHINE`` name, installed with "make install", and the +``PKG_CONFIG_PATH`` environment variable has been updated to include the +``liblammps.pc`` file installed into the configured destination folder. +The commands to compile and link a coupled executable are then: .. code-block:: bash @@ -56,30 +58,35 @@ link the coupled executable are then: *Traditional make*\ : This assumes that LAMMPS has been compiled in the folder -"${HOME}/lammps/src" with "make mode=lib mpi". The commands to compile -and link the coupled executable are then: +``${HOME}/lammps/src`` with "make mpi". The commands to compile and link +a coupled executable are then: .. code-block:: bash mpicc -c -O -I${HOME}/lammps/src caller.c - mpicxx -o caller caller.o -L${HOME}/lammps/src -llammps + mpicxx -o caller caller.o -L${HOME}/lammps/src -llammps_mpi -The *-I* argument is the path to the location of the *library.h* +The *-I* argument is the path to the location of the ``library.h`` header file containing the interface to the LAMMPS C-style library -interface. The *-L* argument is the path to where the *liblammps.a* -file is located. The *-llammps* argument is shorthand for telling the -compiler to link the file *liblammps.a*\ . +interface. The *-L* argument is the path to where the ``liblammps_mpi.a`` +file is located. The *-llammps_mpi* argument is shorthand for telling the +compiler to link the file ``liblammps_mpi.a``. If LAMMPS has been +built as a shared library, then the linker will use ``liblammps_mpi.so`` +instead. If both files are available, the linker will usually prefer +the shared library. In case of a shared library, you may need to update +the ``LD_LIBRARY_PATH`` environment variable or running the ``caller`` +executable will fail since it cannot find the shared library at runtime. However, it is only as simple as shown above for the case of a plain LAMMPS library without any optional packages that depend on libraries -(bundled or external). Otherwise, you need to include all flags, -libraries, and paths for the coupled executable, that are also -required to link the LAMMPS executable. +(bundled or external) or when using a shared library. Otherwise, you +need to include all flags, libraries, and paths for the coupled +executable, that are also required to link the LAMMPS executable. *CMake build*\ : When using CMake, additional libraries with sources in the lib folder -are built, but not included in liblammps.a and (currently) not +are built, but not included in ``liblammps.a`` and (currently) not installed with "make install" and not included in the *pkgconfig* configuration file. They can be found in the top level build folder, but you have to determine the necessary link flags manually. It is @@ -87,23 +94,26 @@ therefore recommended to either use the traditional make procedure to build and link with a static library or build and link with a shared library instead. +.. TODO: this needs to be updated to reflect that latest CMake changes after they are complete. + *Traditional make*\ : After you have compiled a static LAMMPS library using the conventional -build system for example with "make mode=lib serial". And you also -have installed the POEMS package after building its bundled library in -lib/poems. Then the commands to build and link the coupled executable +build system for example with "make mode=static serial". And you also +have installed the ``POEMS`` package after building its bundled library +in ``lib/poems``. Then the commands to build and link the coupled executable change to: .. code-block:: bash gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c g++ -o caller caller.o -L${HOME}/lammps/lib/poems \ - -L${HOME}/lammps/src/STUBS -L${HOME}/lammps/src -llammps -lpoems -lmpi_stubs + -L${HOME}/lammps/src/STUBS -L${HOME}/lammps/src -llammps_serial -lpoems -lmpi_stubs -Note, that you need to link with "g++" instead of "gcc", since LAMMPS -is C++ code. You can display the currently applied settings for building -LAMMPS for the "serial" machine target by using the command: +Note, that you need to link with "g++" instead of "gcc", since the +LAMMPS library is C++ code. You can display the currently applied +settings for building LAMMPS for the "serial" machine target by using +the command: .. code-block:: bash @@ -113,16 +123,16 @@ Which should output something like: .. code-block:: bash - # Compiler: + # Compiler: CXX=g++ - # Linker: + # Linker: LD=g++ - # Compilation: - CXXFLAGS=-g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -I${HOME}/lammps/lib/poems -I${HOME}/lammps/src/STUBS - # Linking: + # Compilation: + CXXFLAGS=-g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -I${HOME}/compile/lammps/lib/poems -I${HOME}/compile/lammps/src/STUBS + # Linking: LDFLAGS=-g -O - # Libraries: - LDLIBS=-L${HOME}/lammps/lib/poems -L${HOME}/lammps/src/STUBS -lpoems -lmpi_stubs + # Libraries: + LDLIBS=-L${HOME}/compile/lammps/src -llammps_serial -L${HOME}/compile/lammps/lib/poems -L${HOME}/compile/lammps/src/STUBS -lpoems -lmpi_stubs From this you can gather the necessary paths and flags. With makefiles for other *machine* configurations you need to do the @@ -133,14 +143,13 @@ of the makefile. **Link with LAMMPS as a shared library**\ : -When linking to LAMMPS built as a shared library, the situation -becomes much simpler, as all dependent libraries and objects are -included in the shared library, which is - technically speaking - -effectively a regular LAMMPS executable that is missing the `main()` -function. Thus those libraries need not to be specified when linking -the calling executable. Only the *-I* flags are needed. So the -example case from above of the serial version static LAMMPS library -with the POEMS package installed becomes: +When linking to LAMMPS built as a shared library, the situation becomes +much simpler, as all dependent libraries and objects are either included +in the shared library or registered as a dependent library in the shared +library file. Thus those libraries need not to be specified when +linking the calling executable. Only the *-I* flags are needed. So the +example case from above of the serial version static LAMMPS library with +the POEMS package installed becomes: *CMake build*\ : @@ -155,19 +164,19 @@ build process are the same as for the static library. *Traditional make*\ : The commands with a shared LAMMPS library compiled with the -traditional make build using "make mode=shlib serial" becomes: +traditional make build using "make mode=shared serial" becomes: .. code-block:: bash gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c - g++ -o caller caller.o -L${HOME}/lammps/src -llammps + g++ -o caller caller.o -L${HOME}/lammps/src -llammps_serial *Locating liblammps.so at runtime*\ : -However, now the `liblammps.so` file is required at runtime and needs +However, now the ``liblammps.so`` file is required at runtime and needs to be in a folder, where the shared linker program of the operating -system can find it. This would be either a folder like "/usr/local/lib64" -or "${HOME}/.local/lib64" or a folder pointed to by the LD_LIBRARY_PATH +system can find it. This would be either a folder like ``/usr/local/lib64`` +or ``${HOME}/.local/lib64`` or a folder pointed to by the ``LD_LIBRARY_PATH`` environment variable. You can type .. code-block:: bash @@ -177,11 +186,11 @@ environment variable. You can type to see what directories are in that list. Or you can add the LAMMPS src directory (or the directory you performed -a CMake style build in) to your LD_LIBRARY_PATH, so that the current +a CMake style build in) to your ``LD_LIBRARY_PATH``, so that the current version of the shared library is always available to programs that use it. For the Bourne or Korn shells (/bin/sh, /bin/ksh, /bin/bash etc.), you -would add something like this to your ~/.profile file: +would add something like this to your ``${HOME}/.profile`` file: .. code-block:: bash @@ -189,14 +198,14 @@ would add something like this to your ~/.profile file: export LD_LIBRARY_PATH For the csh or tcsh shells, you would equivalently add something like this -to your ~/.cshrc file: +to your ``${HOME}/.cshrc`` file: .. code-block:: csh setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:${HOME}/lammps/src You can verify whether all required shared libraries are found with the -`ldd` tool. Example: +``ldd`` tool. Example: .. code-block:: bash @@ -229,20 +238,20 @@ If a required library is missing, you would get a 'not found' entry: Either flavor of library (static or shared) allows one or more LAMMPS objects to be instantiated from the calling program. When used from a C++ program, most of the symbols and functions in LAMMPS are wrapped -in a LAMMPS_NS namespace; you can safely use any of its classes and +in a ``LAMMPS_NS`` namespace; you can safely use any of its classes and methods from within the calling code, as needed, and you will not incur conflicts with functions and variables in your code that share the name. This, however, does not extend to all additional libraries bundled with LAMMPS in the lib folder and some of the low-level code of some packages. To be compatible with C, Fortran, Python programs, the library has a simple -C-style interface, provided in src/library.cpp and src/library.h. +C-style interface, provided in ``src/library.cpp`` and ``src/library.h``. See the :doc:`Python library ` doc page for a description of the Python interface to LAMMPS, which wraps the C-style interface from a shared library through the `ctypes python module `_. -See the sample codes in examples/COUPLE/simple for examples of C++ and +See the sample codes in ``examples/COUPLE/simple`` for examples of C++ and C and Fortran codes that invoke LAMMPS through its library interface. Other examples in the COUPLE directory use coupling ideas discussed on the :doc:`Howto couple ` doc page. -- GitLab From 3c0dae3bc5cb50cd612729aee8fea54a8ea3192c Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 9 Apr 2020 14:05:48 -0600 Subject: [PATCH 050/235] cmake: fix install error for shared libs --- cmake/Modules/Packages/KIM.cmake | 2 +- cmake/Modules/Packages/KOKKOS.cmake | 2 +- cmake/Modules/Packages/LATTE.cmake | 2 +- cmake/Modules/Packages/MSCG.cmake | 2 +- cmake/Modules/Packages/USER-PLUMED.cmake | 2 +- cmake/Modules/Packages/USER-SCAFACOS.cmake | 2 +- cmake/Modules/Packages/USER-SMD.cmake | 2 +- cmake/Modules/Packages/VORONOI.cmake | 2 +- 8 files changed, 8 insertions(+), 8 deletions(-) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 20f7289472..3734e10982 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -51,7 +51,7 @@ if(DOWNLOAD_KIM) INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include/kim-api") target_link_libraries(lammps PRIVATE LAMMPS::KIM) add_dependencies(LAMMPS::KIM kim_build) - if(BUILD_LIB) + if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() else() diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index ae325b5748..e43fe2f596 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -22,7 +22,7 @@ if(DOWNLOAD_KOKKOS) INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS}) target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS) add_dependencies(LAMMPS::KOKKOS kokkos_build) - if(BUILD_LIB) + if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() elseif(EXTERNAL_KOKKOS) diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake index 1c00805780..4279b5597f 100644 --- a/cmake/Modules/Packages/LATTE.cmake +++ b/cmake/Modules/Packages/LATTE.cmake @@ -27,7 +27,7 @@ if(DOWNLOAD_LATTE) INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}") target_link_libraries(lammps PRIVATE LAMMPS::LATTE) add_dependencies(LAMMPS::LATTE latte_build) - if(BUILD_LIB) + if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() else() diff --git a/cmake/Modules/Packages/MSCG.cmake b/cmake/Modules/Packages/MSCG.cmake index 72691eb294..9254935c20 100644 --- a/cmake/Modules/Packages/MSCG.cmake +++ b/cmake/Modules/Packages/MSCG.cmake @@ -35,7 +35,7 @@ if(DOWNLOAD_MSCG) INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}") target_link_libraries(lammps PRIVATE LAMMPS::MSCG) add_dependencies(LAMMPS::MSCG mscg_build) - if(BUILD_LIB) + if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() else() diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake index 15354813fd..53e424224d 100644 --- a/cmake/Modules/Packages/USER-PLUMED.cmake +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -70,7 +70,7 @@ if(DOWNLOAD_PLUMED) ExternalProject_get_property(plumed_build INSTALL_DIR) add_library(LAMMPS::PLUMED UNKNOWN IMPORTED) add_dependencies(LAMMPS::PLUMED plumed_build) - if(BUILD_LIB) + if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() if(PLUMED_MODE STREQUAL "STATIC") diff --git a/cmake/Modules/Packages/USER-SCAFACOS.cmake b/cmake/Modules/Packages/USER-SCAFACOS.cmake index 04c54fdcdd..d51504bcc8 100644 --- a/cmake/Modules/Packages/USER-SCAFACOS.cmake +++ b/cmake/Modules/Packages/USER-SCAFACOS.cmake @@ -52,7 +52,7 @@ if(DOWNLOAD_SCAFACOS) INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/libfcs.a;${INSTALL_DIR}/lib/libfcs_direct.a;${INSTALL_DIR}/lib/libfcs_ewald.a;${INSTALL_DIR}/lib/libfcs_fmm.a;${INSTALL_DIR}/lib/libfcs_p2nfft.a;${INSTALL_DIR}/lib/libfcs_p3m.a;GSL::gsl;${INSTALL_DIR}/lib/libfcs_near.a;${INSTALL_DIR}/lib/libfcs_gridsort.a;${INSTALL_DIR}/lib/libfcs_resort.a;${INSTALL_DIR}/lib/libfcs_redist.a;${INSTALL_DIR}/lib/libfcs_common.a;${INSTALL_DIR}/lib/libfcs_pnfft.a;${INSTALL_DIR}/lib/libfcs_pfft.a;${INSTALL_DIR}/lib/libfcs_fftw3_mpi.a;${INSTALL_DIR}/lib/libfcs_fftw3.a;MPI::MPI_Fortran;MPI::MPI_C") target_link_libraries(lammps PRIVATE LAMMPS::SCAFACOS) add_dependencies(LAMMPS::SCAFACOS scafacos_build) - if(BUILD_LIB) + if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() else() diff --git a/cmake/Modules/Packages/USER-SMD.cmake b/cmake/Modules/Packages/USER-SMD.cmake index 709e0b4fe0..c2775c5a8e 100644 --- a/cmake/Modules/Packages/USER-SMD.cmake +++ b/cmake/Modules/Packages/USER-SMD.cmake @@ -18,7 +18,7 @@ if(DOWNLOAD_EIGEN3) set_target_properties(LAMMPS::EIGEN3 PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}") target_link_libraries(lammps PRIVATE LAMMPS::EIGEN3) add_dependencies(LAMMPS::EIGEN3 Eigen3_build) - if(BUILD_LIB) + if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() else() diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake index 51c9579c8d..69c2ab3301 100644 --- a/cmake/Modules/Packages/VORONOI.cmake +++ b/cmake/Modules/Packages/VORONOI.cmake @@ -35,7 +35,7 @@ if(DOWNLOAD_VORO) INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/src") target_link_libraries(lammps PRIVATE LAMMPS::VORO) add_dependencies(LAMMPS::VORO voro_build) - if(BUILD_LIB) + if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() else() -- GitLab From a585142de042d45d512e942279a2ea3f3207bb34 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 9 Apr 2020 17:18:29 -0400 Subject: [PATCH 051/235] update makefiles in src/MAKE/MACHINES --- .../Makefile.aarch64_arm_openmpi_armpl | 48 ++++--- .../Makefile.aarch64_arm_serial_armpl | 48 ++++--- .../Makefile.aarch64_g++_openmpi_armpl | 46 ++++--- .../Makefile.aarch64_g++_serial_armpl | 48 ++++--- src/MAKE/MACHINES/Makefile.astra_arm | 46 ++++--- src/MAKE/MACHINES/Makefile.astra_gcc | 46 ++++--- src/MAKE/MACHINES/Makefile.beacon | 42 +++--- src/MAKE/MACHINES/Makefile.bgl | 52 ++++---- src/MAKE/MACHINES/Makefile.bgq | 30 ++--- src/MAKE/MACHINES/Makefile.chama | 56 ++++---- src/MAKE/MACHINES/Makefile.cori2 | 40 +++--- src/MAKE/MACHINES/Makefile.cygwin | 52 ++++---- src/MAKE/MACHINES/Makefile.glory | 52 ++++---- src/MAKE/MACHINES/Makefile.icex | 50 ++++---- src/MAKE/MACHINES/Makefile.jaguar | 46 ++++--- src/MAKE/MACHINES/Makefile.lassen_kokkos | 46 ++++--- src/MAKE/MACHINES/Makefile.mac | 54 ++++---- src/MAKE/MACHINES/Makefile.mac_mpi | 48 ++++--- src/MAKE/MACHINES/Makefile.mingw32-cross | 42 +++--- src/MAKE/MACHINES/Makefile.mingw32-cross-mpi | 42 +++--- src/MAKE/MACHINES/Makefile.mingw64-cross | 40 +++--- src/MAKE/MACHINES/Makefile.mingw64-cross-mpi | 42 +++--- src/MAKE/MACHINES/Makefile.myrinet | 48 ++++--- src/MAKE/MACHINES/Makefile.power | 46 ++++--- src/MAKE/MACHINES/Makefile.redsky | 52 ++++---- src/MAKE/MACHINES/Makefile.serial | 120 ------------------ src/MAKE/MACHINES/Makefile.stampede | 40 +++--- src/MAKE/MACHINES/Makefile.storm | 52 ++++---- src/MAKE/MACHINES/Makefile.tacc | 55 ++++---- src/MAKE/MACHINES/Makefile.theta | 36 +++--- src/MAKE/MACHINES/Makefile.ubuntu | 40 +++--- src/MAKE/MACHINES/Makefile.ubuntu_simple | 50 ++++---- src/MAKE/MACHINES/Makefile.white | 54 ++++---- src/MAKE/MACHINES/Makefile.xe6 | 52 ++++---- src/MAKE/MACHINES/Makefile.xt3 | 52 ++++---- src/MAKE/MACHINES/Makefile.xt5 | 52 ++++---- ...{Makefile.bgq.details => bgq.make.details} | 14 +- src/MAKE/Makefile.mpi | 4 +- src/MAKE/Makefile.serial | 8 +- 39 files changed, 803 insertions(+), 988 deletions(-) delete mode 100644 src/MAKE/MACHINES/Makefile.serial rename src/MAKE/MACHINES/{Makefile.bgq.details => bgq.make.details} (93%) diff --git a/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl b/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl index 9f29e9a87e..cffdcf9b30 100644 --- a/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl +++ b/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl @@ -1,4 +1,4 @@ -# g++_openmpi = OpenMPI with compiler set to GNU g++ +# aarch64_arm_openmpi_armpl = OpenMPI with compiler set to GNU g++ on 64-bit ARM SHELL = /bin/sh @@ -27,12 +27,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -45,7 +45,7 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -56,22 +56,22 @@ FFT_PATH = -L$(ARMPL_LIBRARIES) FFT_LIB = -larmpl_lp64 # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -86,28 +86,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl b/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl index 6397118357..eed872e565 100644 --- a/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl +++ b/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl @@ -1,4 +1,4 @@ -# arm_serial = Arm armclang compiler, no MPI +# aarch64_arm_serial_armpl = ARM 64-bit, armclang compiler, no MPI SHELL = /bin/sh @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,7 +44,7 @@ MPI_PATH = -L../STUBS MPI_LIB = -lmpi_stubs # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -55,22 +55,22 @@ FFT_PATH = -L$(ARMPL_LIBRARIES) FFT_LIB = -larmpl_lp64 # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl b/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl index 933c97cba4..b433755c1a 100644 --- a/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl +++ b/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl @@ -1,4 +1,4 @@ -# g++_openmpi = OpenMPI with compiler set to GNU g++ +# aarch64_g++_openmpi_armpl = ARM 64-bit using OpenMPI with compiler set to GNU g++ SHELL = /bin/sh @@ -32,7 +32,7 @@ SHLIBFLAGS = -shared LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -45,7 +45,7 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -56,22 +56,22 @@ FFT_PATH = -L$(ARMPL_LIBRARIES) FFT_LIB = -larmpl_lp64 # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -86,28 +86,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl b/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl index e7f1a81f3b..3b148ba3d2 100644 --- a/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl +++ b/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl @@ -1,4 +1,4 @@ -# g++_serial = GNU g++ compiler, no MPI +# aarch64_g++_serial_armpl = ARM 64-bit GNU g++ compiler, no MPI SHELL = /bin/sh @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,7 +44,7 @@ MPI_PATH = -L../STUBS MPI_LIB = -lmpi_stubs # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -55,22 +55,22 @@ FFT_PATH = -L$(ARMPL_LIBRARIES) FFT_LIB = -larmpl_lp64 # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.astra_arm b/src/MAKE/MACHINES/Makefile.astra_arm index 3734208936..d66e786eac 100644 --- a/src/MAKE/MACHINES/Makefile.astra_arm +++ b/src/MAKE/MACHINES/Makefile.astra_arm @@ -1,4 +1,4 @@ -# astra_arm - ThunderX2 ARM/OpenMPI Based, use Arm-PL for FFTW +# astra_arm = ThunderX2 ARM/OpenMPI Based, use Arm-PL for FFTW # need to load the following modules: # 1) arm-based developer pack @@ -25,12 +25,12 @@ SIZE = size # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -43,7 +43,7 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -54,22 +54,22 @@ FFT_PATH = FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = +JPG_INC = +JPG_PATH = JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -84,28 +84,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.astra_gcc b/src/MAKE/MACHINES/Makefile.astra_gcc index 3ee43800fc..f983eafaf5 100644 --- a/src/MAKE/MACHINES/Makefile.astra_gcc +++ b/src/MAKE/MACHINES/Makefile.astra_gcc @@ -1,4 +1,4 @@ -# astra-gcc - ThunderX2 GCC/OpenMPI Based, FFTW +# astra_gcc = ThunderX2 GCC/OpenMPI Based, FFTW # need to load the following modules: # 1) arm-based developer pack @@ -25,12 +25,12 @@ SIZE = size # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -43,7 +43,7 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -54,22 +54,22 @@ FFT_PATH = -I${FFTW_INC} FFT_LIB = -L${FFTW_LIB} -lfftw3 # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = +JPG_INC = +JPG_PATH = JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -84,28 +84,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.beacon b/src/MAKE/MACHINES/Makefile.beacon index 522d7b1859..6c1022b011 100644 --- a/src/MAKE/MACHINES/Makefile.beacon +++ b/src/MAKE/MACHINES/Makefile.beacon @@ -1,4 +1,4 @@ -# linux = RedHat Linux box, Intel icc, MPICH2, FFTW +# beacon = RedHat Linux box, Intel icc, MPICH2, FFTW SHELL = /bin/sh @@ -27,12 +27,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -45,7 +45,7 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -56,7 +56,7 @@ FFT_PATH = FFT_LIB = -L$(MKLROOT) -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -70,8 +70,8 @@ JPG_LIB = -ljpeg # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -86,28 +86,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.bgl b/src/MAKE/MACHINES/Makefile.bgl index 4759cde1ff..4932076cd6 100644 --- a/src/MAKE/MACHINES/Makefile.bgl +++ b/src/MAKE/MACHINES/Makefile.bgl @@ -32,12 +32,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -50,33 +50,33 @@ MPI_PATH = MPI_LIB = -lmpich.rts # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -DFFT_FFTW2 -FFT_PATH = -FFT_LIB = -lfftw +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -91,28 +91,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.bgq b/src/MAKE/MACHINES/Makefile.bgq index c995f41108..be2ea2dc47 100644 --- a/src/MAKE/MACHINES/Makefile.bgq +++ b/src/MAKE/MACHINES/Makefile.bgq @@ -8,7 +8,7 @@ SHELL = /bin/bash # do not edit this section # select which compiler by editing Makefile.bgq.details -include ../MAKE/MACHINES/Makefile.bgq.details +include ../MAKE/MACHINES/bgq.make.details include Makefile.package.settings include Makefile.package @@ -26,28 +26,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.chama b/src/MAKE/MACHINES/Makefile.chama index aab5bb3d22..89bd178dee 100644 --- a/src/MAKE/MACHINES/Makefile.chama +++ b/src/MAKE/MACHINES/Makefile.chama @@ -1,4 +1,4 @@ -# chama - Intel SandyBridge, mpic++, openmpi, no FFTW +# chama = Intel SandyBridge, mpic++, openmpi, no FFTW # need to load the following modules: # 1) intel/12.1 @@ -26,12 +26,12 @@ SIZE = size # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -39,38 +39,38 @@ LMP_INC = -DLAMMPS_GZIP # PATH = path for MPI library # LIB = name of MPI library -MPI_INC = -MPI_PATH = +MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 +MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -#FFT_INC = -DFFT_FFTW2 -I${FFTW_INCLUDE} -#FFT_PATH = -L${FFTW_LIB} -#FFT_LIB = -lfftw +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = +JPG_INC = +JPG_PATH = JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.cori2 b/src/MAKE/MACHINES/Makefile.cori2 index 45e1ab1f8a..3c0f44e465 100644 --- a/src/MAKE/MACHINES/Makefile.cori2 +++ b/src/MAKE/MACHINES/Makefile.cori2 @@ -36,12 +36,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = #-DLAMMPS_GZIP -DLAMMPS_JPEG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -50,11 +50,11 @@ LMP_INC = #-DLAMMPS_GZIP -DLAMMPS_JPEG # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = +MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -65,7 +65,7 @@ FFT_PATH = FFT_LIB = -lfftw3f # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -79,8 +79,8 @@ JPG_LIB = #-ljpeg # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -93,30 +93,28 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules %.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< -%.d:%.cpp - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - # Individual dependencies depend : fastdep.exe $(SRC) diff --git a/src/MAKE/MACHINES/Makefile.cygwin b/src/MAKE/MACHINES/Makefile.cygwin index 53e94d975e..4cc9ace7bc 100644 --- a/src/MAKE/MACHINES/Makefile.cygwin +++ b/src/MAKE/MACHINES/Makefile.cygwin @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,33 +44,33 @@ MPI_PATH = -L/cygdrive/c/cygwin/mpich2-1.0.4p1/lib MPI_LIB = -lmpich # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -DFFT_FFTW2 -I/cygdrive/c/cygwin/usr/local/include -FFT_PATH = -L/cygdrive/c/cygwin/usr/local/lib -FFT_LIB = -lfftw +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.glory b/src/MAKE/MACHINES/Makefile.glory index d856b1a07d..809d166432 100644 --- a/src/MAKE/MACHINES/Makefile.glory +++ b/src/MAKE/MACHINES/Makefile.glory @@ -43,12 +43,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -61,33 +61,33 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -DFFT_FFTW2 -I${FFTW_INCLUDE} -FFT_PATH = -L${FFTW_LIB} -FFT_LIB = -lfftw +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -102,28 +102,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.icex b/src/MAKE/MACHINES/Makefile.icex index ceeec48870..df3f7ffb2e 100644 --- a/src/MAKE/MACHINES/Makefile.icex +++ b/src/MAKE/MACHINES/Makefile.icex @@ -1,4 +1,4 @@ -# mpi = MPI with its default compiler +# icex = unknown 64-bit x86_64 machine SHELL = /bin/sh @@ -26,14 +26,14 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP #LMP_INC += -DLAMMPS_JPEG LMP_INC += -DLAMMPS_MEMALIGN=64 # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -42,37 +42,37 @@ LMP_INC += -DLAMMPS_MEMALIGN=64 # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -87,18 +87,22 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules diff --git a/src/MAKE/MACHINES/Makefile.jaguar b/src/MAKE/MACHINES/Makefile.jaguar index 7f2ce560df..ee83b87120 100644 --- a/src/MAKE/MACHINES/Makefile.jaguar +++ b/src/MAKE/MACHINES/Makefile.jaguar @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP -DNODE_PARTITION # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,7 +44,7 @@ MPI_PATH = MPI_LIB = -lmpich -lpthread # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -55,22 +55,22 @@ FFT_PATH = -L$(FFTW_DIR) FFT_LIB = -lfftw3 # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.lassen_kokkos b/src/MAKE/MACHINES/Makefile.lassen_kokkos index 7484f25a4b..db993fd9e3 100644 --- a/src/MAKE/MACHINES/Makefile.lassen_kokkos +++ b/src/MAKE/MACHINES/Makefile.lassen_kokkos @@ -31,12 +31,12 @@ KOKKOS_ARCH = Power9,Volta70 # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -52,7 +52,7 @@ MPI_PATH = MPI_LIB = -L${MY_MPI_PATH}../lib -lmpi_ibm # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -63,22 +63,22 @@ FFT_PATH = FFT_LIB = -lcufft # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -93,28 +93,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.mac b/src/MAKE/MACHINES/Makefile.mac index d38ec202db..b6b84efa88 100644 --- a/src/MAKE/MACHINES/Makefile.mac +++ b/src/MAKE/MACHINES/Makefile.mac @@ -1,4 +1,4 @@ -# mac = Apple PowerBook G4 laptop, c++, no MPI, FFTW 2.1.5 +# mac = Apple PowerBook G4 laptop, c++, no MPI SHELL = /bin/sh @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,33 +44,33 @@ MPI_PATH = -L../STUBS MPI_LIB = -lmpi_stubs # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -DFFT_FFTW2 -FFT_PATH = -FFT_LIB = -lfftw +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.mac_mpi b/src/MAKE/MACHINES/Makefile.mac_mpi index 3437de017b..f43fd8d971 100644 --- a/src/MAKE/MACHINES/Makefile.mac_mpi +++ b/src/MAKE/MACHINES/Makefile.mac_mpi @@ -1,4 +1,4 @@ -# mac_mpi = Apple laptop, MacPorts Open MPI 1.4.3, gcc 4.8, fftw, jpeg +# mac_mpi = Apple laptop, MacPorts Open MPI 1.4.3, gcc 4.8, jpeg SHELL = /bin/sh @@ -27,12 +27,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -51,14 +51,12 @@ MPI_LIB = # PATH = path for FFT library # LIB = name of FFT library -FFTW = /usr/local - -FFT_INC = -DFFT_FFTW2 -I${FFTW}/include -FFT_PATH = -L${FFTW}/lib -FFT_LIB = -lfftw +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -72,8 +70,8 @@ JPG_LIB = -ljpeg # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -88,28 +86,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.mingw32-cross b/src/MAKE/MACHINES/Makefile.mingw32-cross index 405c370574..6dce892aef 100644 --- a/src/MAKE/MACHINES/Makefile.mingw32-cross +++ b/src/MAKE/MACHINES/Makefile.mingw32-cross @@ -31,12 +31,12 @@ LIBOBJDIR = /Obj_mingw32 # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_SMALLSMALL -DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_XDR -DLAMMPS_GZIP -DLAMMPS_FFMPEG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -49,18 +49,18 @@ MPI_PATH = -L../STUBS MPI_LIB = -lmpi_mingw32 # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library FFT_INC = -FFT_PATH = +FFT_PATH = FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -74,8 +74,8 @@ JPG_LIB = -ljpeg -lpng -lz # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -90,28 +90,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.mingw32-cross-mpi b/src/MAKE/MACHINES/Makefile.mingw32-cross-mpi index ab54c6e794..acba9b1811 100644 --- a/src/MAKE/MACHINES/Makefile.mingw32-cross-mpi +++ b/src/MAKE/MACHINES/Makefile.mingw32-cross-mpi @@ -31,12 +31,12 @@ LIBOBJDIR = /Obj_mingw32-mpi # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_SMALLSMALL -DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_XDR -DLAMMPS_GZIP -DLAMMPS_FFMPEG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -49,18 +49,18 @@ MPI_PATH = -L../../tools/mingw-cross/mpich2-win32/lib MPI_LIB = -lmpi # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library FFT_INC = -FFT_PATH = +FFT_PATH = FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -74,8 +74,8 @@ JPG_LIB = -ljpeg -lpng -lz # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -90,28 +90,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.mingw64-cross b/src/MAKE/MACHINES/Makefile.mingw64-cross index 21403dc630..1e6c46c3a0 100644 --- a/src/MAKE/MACHINES/Makefile.mingw64-cross +++ b/src/MAKE/MACHINES/Makefile.mingw64-cross @@ -31,12 +31,12 @@ LIBOBJDIR = /Obj_mingw64 # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_SMALLBIG -DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_XDR -DLAMMPS_GZIP -DLAMMPS_FFMPEG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -49,7 +49,7 @@ MPI_PATH = -L../STUBS MPI_LIB = -lmpi_mingw64 # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -60,7 +60,7 @@ FFT_PATH = FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -74,8 +74,8 @@ JPG_LIB = -ljpeg -lpng -lz # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -90,28 +90,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.mingw64-cross-mpi b/src/MAKE/MACHINES/Makefile.mingw64-cross-mpi index 084b51680f..b01ee99969 100644 --- a/src/MAKE/MACHINES/Makefile.mingw64-cross-mpi +++ b/src/MAKE/MACHINES/Makefile.mingw64-cross-mpi @@ -31,12 +31,12 @@ LIBOBJDIR = /Obj_mingw64-mpi # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_SMALLBIG -DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_XDR -DLAMMPS_GZIP -DLAMMPS_FFMPEG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -49,18 +49,18 @@ MPI_PATH = -L../../tools/mingw-cross/mpich2-win64/lib MPI_LIB = -lmpi # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library FFT_INC = -FFT_PATH = +FFT_PATH = FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -74,8 +74,8 @@ JPG_LIB = -ljpeg -lpng -lz # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -90,28 +90,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.myrinet b/src/MAKE/MACHINES/Makefile.myrinet index 7cf09f30c7..f9a034ebfd 100644 --- a/src/MAKE/MACHINES/Makefile.myrinet +++ b/src/MAKE/MACHINES/Makefile.myrinet @@ -11,7 +11,7 @@ CCFLAGS = -O SHFLAGS = -fPIC DEPFLAGS = -M -LINK = G++ +LINK = g++ LINKFLAGS = -O LIB = SIZE = size @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,7 +44,7 @@ MPI_PATH = -L/opt/mpich-mx/lib -L/opt/mx/lib MPI_LIB = -lmpich -lmyriexpress # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -55,22 +55,22 @@ FFT_PATH = FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.power b/src/MAKE/MACHINES/Makefile.power index cbad7149df..bb4b4f545c 100644 --- a/src/MAKE/MACHINES/Makefile.power +++ b/src/MAKE/MACHINES/Makefile.power @@ -27,12 +27,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -45,7 +45,7 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -56,22 +56,22 @@ FFT_PATH = -L/scr/oppe/LAMMPS/fftw-2.1.5/lib FFT_LIB = -lfftw # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -86,28 +86,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.redsky b/src/MAKE/MACHINES/Makefile.redsky index 8e943bbb78..76e21d4f17 100644 --- a/src/MAKE/MACHINES/Makefile.redsky +++ b/src/MAKE/MACHINES/Makefile.redsky @@ -46,12 +46,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -64,33 +64,33 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -#FFT_INC = -DFFT_FFTW2 -I${FFTW_INCLUDE} -#FFT_PATH = -L${FFTW_LIB} -#FFT_LIB = -lfftw +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -105,28 +105,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.serial b/src/MAKE/MACHINES/Makefile.serial deleted file mode 100644 index 0c4515dcd1..0000000000 --- a/src/MAKE/MACHINES/Makefile.serial +++ /dev/null @@ -1,120 +0,0 @@ -# serial = RedHat Linux box, g++4, no MPI, no FFTs - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = g++ -CCFLAGS = -O -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = g++ -LINKFLAGS = -O -LIB = -SIZE = size - -ARCHIVE = ar -ARFLAGS = -rc -SHLIBFLAGS = -shared - -# --------------------------------------------------------------------- -# LAMMPS-specific settings, all OPTIONAL -# specify settings for LAMMPS features you will use -# if you change any -D setting, do full re-compile after "make clean" - -# LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual - -LMP_INC = -DLAMMPS_GZIP - -# MPI library -# see discussion in Section 2.2 (step 5) of manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in Makefile.serial -# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library - -MPI_INC = -I../STUBS -MPI_PATH = -L../STUBS -MPI_LIB = -lmpi_stubs - -# FFT library -# see discussion in Section 2.2 (step 6) of manaul -# can be left blank to use provided KISS FFT library -# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings -# PATH = path for FFT library -# LIB = name of FFT library - -FFT_INC = -FFT_PATH = -FFT_LIB = - -# JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual -# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC -# INC = path(s) for jpeglib.h and/or png.h -# PATH = path(s) for JPEG library and/or PNG library -# LIB = name(s) of JPEG library and/or PNG library - -JPG_INC = -JPG_PATH = -JPG_LIB = - -# --------------------------------------------------------------------- -# build rules and dependencies -# do not edit this section - -include Makefile.package.settings -include Makefile.package - -EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) -EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) -EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) -EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) -EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) - -# Path to src files - -vpath %.cpp .. -vpath %.h .. - -# Link target - -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) - -# Library targets - -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) - -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - -# Compilation rules - -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -# Individual dependencies - -depend : fastdep.exe $(SRC) - @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 - -fastdep.exe: ../DEPEND/fastdep.c - cc -O -o $@ $< - -sinclude .depend diff --git a/src/MAKE/MACHINES/Makefile.stampede b/src/MAKE/MACHINES/Makefile.stampede index ecd0810d1d..8eb6e8d15a 100644 --- a/src/MAKE/MACHINES/Makefile.stampede +++ b/src/MAKE/MACHINES/Makefile.stampede @@ -27,12 +27,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -45,7 +45,7 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -56,7 +56,7 @@ FFT_PATH = FFT_LIB = -L$(TACC_MKL_LIB) -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -70,12 +70,14 @@ JPG_LIB = -ljpeg # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) # Path to src files @@ -84,30 +86,28 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules %.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< -%.d:%.cpp - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - # Individual dependencies depend : fastdep.exe $(SRC) diff --git a/src/MAKE/MACHINES/Makefile.storm b/src/MAKE/MACHINES/Makefile.storm index e5e379e5ce..999c49e686 100644 --- a/src/MAKE/MACHINES/Makefile.storm +++ b/src/MAKE/MACHINES/Makefile.storm @@ -27,12 +27,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -45,33 +45,33 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -DFFT_FFTW2 -I/projects/fftw/fftw-2.1.5/include -FFT_PATH = -FFT_LIB = -lfftw +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -86,28 +86,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.tacc b/src/MAKE/MACHINES/Makefile.tacc index f684c19ecf..f5d8080f4c 100644 --- a/src/MAKE/MACHINES/Makefile.tacc +++ b/src/MAKE/MACHINES/Makefile.tacc @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,36 +44,33 @@ MPI_PATH = MPI_LIB = -lmpich -lpthread # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFTW_INC = ${TACC_FFTW2_INC} -FFTW_LIB = ${TACC_FFTW2_LIB} - -FFT_INC = -DFFT_FFTW2 -I${FFTW_INC} -FFT_PATH = -L${FFTW_LIB} -FFT_LIB = ${FFTW_LIB}/libfftw.a +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -88,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.theta b/src/MAKE/MACHINES/Makefile.theta index 663f212020..084139899a 100644 --- a/src/MAKE/MACHINES/Makefile.theta +++ b/src/MAKE/MACHINES/Makefile.theta @@ -30,12 +30,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP #-DLAMMPS_JPEG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -48,7 +48,7 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -60,7 +60,7 @@ FFT_LIB = -L$(MKLROOT)/lib/intel64/ -Wl,--start-group -lmkl_intel_ilp64 \ -lmkl_intel_thread -lmkl_core -Wl,--end-group # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -80,6 +80,8 @@ include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) # Path to src files @@ -88,30 +90,28 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules %.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< -%.d:%.cpp - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - # Individual dependencies depend : fastdep.exe $(SRC) diff --git a/src/MAKE/MACHINES/Makefile.ubuntu b/src/MAKE/MACHINES/Makefile.ubuntu index f274780f8e..1821a1af7c 100644 --- a/src/MAKE/MACHINES/Makefile.ubuntu +++ b/src/MAKE/MACHINES/Makefile.ubuntu @@ -30,12 +30,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_FFMPEG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -48,7 +48,7 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -59,7 +59,7 @@ FFT_PATH = FFT_LIB = -lfftw3 # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -73,8 +73,8 @@ JPG_LIB = -ljpeg -lpng # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -89,28 +89,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.ubuntu_simple b/src/MAKE/MACHINES/Makefile.ubuntu_simple index d4ac53a145..7dda5a95f4 100644 --- a/src/MAKE/MACHINES/Makefile.ubuntu_simple +++ b/src/MAKE/MACHINES/Makefile.ubuntu_simple @@ -29,12 +29,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -42,38 +42,38 @@ LMP_INC = -DLAMMPS_GZIP # PATH = path for MPI library # LIB = name of MPI library -MPI_INC = -MPI_PATH = +MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 +MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library FFT_INC = -FFT_PATH = +FFT_PATH = FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = +JPG_INC = +JPG_PATH = JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -88,28 +88,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.white b/src/MAKE/MACHINES/Makefile.white index 42daf850f3..6704f865a4 100644 --- a/src/MAKE/MACHINES/Makefile.white +++ b/src/MAKE/MACHINES/Makefile.white @@ -1,4 +1,4 @@ -# kokkos_cuda = KOKKOS/CUDA package, OpenMPI with nvcc compiler, Kepler GPU +# white = KOKKOS/CUDA package, OpenMPI with nvcc compiler, Pascal GPU, Power8 CPU SHELL = /bin/sh @@ -30,12 +30,12 @@ KOKKOS_ARCH = Pascal60,Power8 # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -48,33 +48,33 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -89,28 +89,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.xe6 b/src/MAKE/MACHINES/Makefile.xe6 index 6b8b9595bf..326fde4a8c 100644 --- a/src/MAKE/MACHINES/Makefile.xe6 +++ b/src/MAKE/MACHINES/Makefile.xe6 @@ -27,12 +27,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -45,33 +45,33 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -DFFT_FFTW2 -FFT_PATH = -FFT_LIB = -lfftw +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -86,28 +86,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.xt3 b/src/MAKE/MACHINES/Makefile.xt3 index 615bad3611..68ba20dcbe 100644 --- a/src/MAKE/MACHINES/Makefile.xt3 +++ b/src/MAKE/MACHINES/Makefile.xt3 @@ -28,12 +28,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP -DLAMMPS_XDR # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -46,33 +46,33 @@ MPI_PATH = MPI_LIB = -lmpich -lpthread # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -DFFT_FFTW2 -I$(FFTW_INC) -FFT_PATH = -L$(FFTW_LIB) -FFT_LIB = -ldfftw +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -87,28 +87,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.xt5 b/src/MAKE/MACHINES/Makefile.xt5 index 2552a7060a..fba4991163 100644 --- a/src/MAKE/MACHINES/Makefile.xt5 +++ b/src/MAKE/MACHINES/Makefile.xt5 @@ -27,12 +27,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -45,33 +45,33 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -DFFT_FFTW2 -I/home/sjplimp/fftw/fftw -FFT_PATH = -L/home/sjplimp/fftw/fftw/.libs -FFT_LIB = -lfftw +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -86,28 +86,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/MACHINES/Makefile.bgq.details b/src/MAKE/MACHINES/bgq.make.details similarity index 93% rename from src/MAKE/MACHINES/Makefile.bgq.details rename to src/MAKE/MACHINES/bgq.make.details index be20b43880..0febd69d26 100644 --- a/src/MAKE/MACHINES/Makefile.bgq.details +++ b/src/MAKE/MACHINES/bgq.make.details @@ -74,12 +74,12 @@ SHLIBFLAGS = # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -95,7 +95,7 @@ MPI_INC += -DMPICH_SKIP_MPICXX MPI_LIB += #/home/jhammond/OSPRI/branches/marpn/wrap/libmpiarbrpn.a # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -106,15 +106,15 @@ FFT_PATH = #/soft/libraries/alcf/current/xl/FFTW2 FFT_LIB = -L/soft/libraries/alcf/current/xl/FFTW2/lib -ldfftw # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = depend : fastdep.exe $(SRC) @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 diff --git a/src/MAKE/Makefile.mpi b/src/MAKE/Makefile.mpi index fba9789724..c720ac49b5 100644 --- a/src/MAKE/Makefile.mpi +++ b/src/MAKE/Makefile.mpi @@ -44,7 +44,7 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -55,7 +55,7 @@ FFT_PATH = FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial index ee07041bf4..ef370264ed 100644 --- a/src/MAKE/Makefile.serial +++ b/src/MAKE/Makefile.serial @@ -44,7 +44,7 @@ MPI_PATH = -L../STUBS MPI_LIB = -lmpi_stubs # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -55,7 +55,7 @@ FFT_PATH = FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -69,8 +69,8 @@ JPG_LIB = # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) -- GitLab From fc3011c1b2abeff551818da830bbb1f491ca9567 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 9 Apr 2020 17:59:42 -0400 Subject: [PATCH 052/235] complete adapting makefiles and add a minor simplification tweak --- doc/src/Python_shlib.rst | 2 + .../Makefile.aarch64_arm_openmpi_armpl | 2 +- .../Makefile.aarch64_arm_serial_armpl | 2 +- .../Makefile.aarch64_g++_openmpi_armpl | 2 +- .../Makefile.aarch64_g++_serial_armpl | 2 +- src/MAKE/MACHINES/Makefile.astra_arm | 2 +- src/MAKE/MACHINES/Makefile.astra_gcc | 2 +- src/MAKE/MACHINES/Makefile.beacon | 2 +- src/MAKE/MACHINES/Makefile.bgl | 2 +- src/MAKE/MACHINES/Makefile.bgq | 2 +- src/MAKE/MACHINES/Makefile.chama | 2 +- src/MAKE/MACHINES/Makefile.cori2 | 2 +- src/MAKE/MACHINES/Makefile.cygwin | 2 +- src/MAKE/MACHINES/Makefile.glory | 2 +- src/MAKE/MACHINES/Makefile.icex | 2 +- src/MAKE/MACHINES/Makefile.jaguar | 2 +- src/MAKE/MACHINES/Makefile.lassen_kokkos | 2 +- src/MAKE/MACHINES/Makefile.mac | 2 +- src/MAKE/MACHINES/Makefile.mac_mpi | 2 +- src/MAKE/MACHINES/Makefile.mingw32-cross | 2 +- src/MAKE/MACHINES/Makefile.mingw32-cross-mpi | 2 +- src/MAKE/MACHINES/Makefile.mingw64-cross | 2 +- src/MAKE/MACHINES/Makefile.mingw64-cross-mpi | 2 +- src/MAKE/MACHINES/Makefile.myrinet | 2 +- src/MAKE/MACHINES/Makefile.power | 2 +- src/MAKE/MACHINES/Makefile.redsky | 2 +- src/MAKE/MACHINES/Makefile.stampede | 2 +- src/MAKE/MACHINES/Makefile.storm | 2 +- src/MAKE/MACHINES/Makefile.tacc | 2 +- src/MAKE/MACHINES/Makefile.theta | 2 +- src/MAKE/MACHINES/Makefile.ubuntu | 2 +- src/MAKE/MACHINES/Makefile.ubuntu_simple | 2 +- src/MAKE/MACHINES/Makefile.white | 2 +- src/MAKE/MACHINES/Makefile.xe6 | 2 +- src/MAKE/MACHINES/Makefile.xt3 | 2 +- src/MAKE/MACHINES/Makefile.xt5 | 2 +- src/MAKE/Makefile.mpi | 2 +- src/MAKE/Makefile.serial | 2 +- src/MAKE/OPTIONS/Makefile.big | 56 ++++++++------- src/MAKE/OPTIONS/Makefile.fftw | 50 +++++++------- src/MAKE/OPTIONS/Makefile.g++_mpich | 56 ++++++++------- src/MAKE/OPTIONS/Makefile.g++_mpich_link | 52 +++++++------- src/MAKE/OPTIONS/Makefile.g++_openmpi | 56 ++++++++------- src/MAKE/OPTIONS/Makefile.g++_openmpi_link | 52 +++++++------- src/MAKE/OPTIONS/Makefile.g++_serial | 52 +++++++------- src/MAKE/OPTIONS/Makefile.gpu | 56 ++++++++------- src/MAKE/OPTIONS/Makefile.icc_mpich | 56 ++++++++------- src/MAKE/OPTIONS/Makefile.icc_mpich_link | 52 +++++++------- src/MAKE/OPTIONS/Makefile.icc_openmpi | 56 ++++++++------- src/MAKE/OPTIONS/Makefile.icc_openmpi_link | 52 +++++++------- src/MAKE/OPTIONS/Makefile.icc_serial | 52 +++++++------- src/MAKE/OPTIONS/Makefile.intel_coprocessor | 44 ++++++------ src/MAKE/OPTIONS/Makefile.intel_cpu | 44 ++++++------ src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi | 46 ++++++------- src/MAKE/OPTIONS/Makefile.intel_cpu_mpich | 38 +++++----- src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi | 46 ++++++------- src/MAKE/OPTIONS/Makefile.jpeg | 50 +++++++------- src/MAKE/OPTIONS/Makefile.knl | 42 +++++------ src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi | 48 +++++++------ src/MAKE/OPTIONS/Makefile.kokkos_mpi_only | 56 ++++++++------- src/MAKE/OPTIONS/Makefile.kokkos_omp | 56 ++++++++------- src/MAKE/OPTIONS/Makefile.kokkos_phi | 69 +++++++++---------- src/MAKE/OPTIONS/Makefile.mgptfast | 56 ++++++++------- src/MAKE/OPTIONS/Makefile.omp | 56 ++++++++------- src/MAKE/OPTIONS/Makefile.opt | 56 ++++++++------- src/MAKE/OPTIONS/Makefile.pgi_mpich_link | 52 +++++++------- src/MAKE/OPTIONS/Makefile.png | 44 ++++++------ src/Makefile | 4 +- 68 files changed, 762 insertions(+), 819 deletions(-) diff --git a/doc/src/Python_shlib.rst b/doc/src/Python_shlib.rst index 0c86362e12..87820f4771 100644 --- a/doc/src/Python_shlib.rst +++ b/doc/src/Python_shlib.rst @@ -1,6 +1,8 @@ Build LAMMPS as a shared library ================================ +.. TODO this is mostly redundant and should be addressed in the 'progguide' branch if it has not already + Build LAMMPS as a shared library using make ------------------------------------------- diff --git a/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl b/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl index cffdcf9b30..07dedba32a 100644 --- a/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl +++ b/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl @@ -86,7 +86,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl b/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl index eed872e565..d415f69397 100644 --- a/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl +++ b/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl @@ -85,7 +85,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl b/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl index b433755c1a..b75d9ee06a 100644 --- a/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl +++ b/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl @@ -86,7 +86,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl b/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl index 3b148ba3d2..73cd0d6bed 100644 --- a/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl +++ b/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl @@ -85,7 +85,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.astra_arm b/src/MAKE/MACHINES/Makefile.astra_arm index d66e786eac..3ea3e00935 100644 --- a/src/MAKE/MACHINES/Makefile.astra_arm +++ b/src/MAKE/MACHINES/Makefile.astra_arm @@ -84,7 +84,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.astra_gcc b/src/MAKE/MACHINES/Makefile.astra_gcc index f983eafaf5..d607fbec84 100644 --- a/src/MAKE/MACHINES/Makefile.astra_gcc +++ b/src/MAKE/MACHINES/Makefile.astra_gcc @@ -84,7 +84,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.beacon b/src/MAKE/MACHINES/Makefile.beacon index 6c1022b011..87ef35b248 100644 --- a/src/MAKE/MACHINES/Makefile.beacon +++ b/src/MAKE/MACHINES/Makefile.beacon @@ -86,7 +86,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.bgl b/src/MAKE/MACHINES/Makefile.bgl index 4932076cd6..06d243e83a 100644 --- a/src/MAKE/MACHINES/Makefile.bgl +++ b/src/MAKE/MACHINES/Makefile.bgl @@ -91,7 +91,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.bgq b/src/MAKE/MACHINES/Makefile.bgq index be2ea2dc47..3d8ea41f5f 100644 --- a/src/MAKE/MACHINES/Makefile.bgq +++ b/src/MAKE/MACHINES/Makefile.bgq @@ -26,7 +26,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.chama b/src/MAKE/MACHINES/Makefile.chama index 89bd178dee..a8a9cebfdb 100644 --- a/src/MAKE/MACHINES/Makefile.chama +++ b/src/MAKE/MACHINES/Makefile.chama @@ -85,7 +85,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.cori2 b/src/MAKE/MACHINES/Makefile.cori2 index 3c0f44e465..86d38d7726 100644 --- a/src/MAKE/MACHINES/Makefile.cori2 +++ b/src/MAKE/MACHINES/Makefile.cori2 @@ -93,7 +93,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.cygwin b/src/MAKE/MACHINES/Makefile.cygwin index 4cc9ace7bc..5cd6e79b69 100644 --- a/src/MAKE/MACHINES/Makefile.cygwin +++ b/src/MAKE/MACHINES/Makefile.cygwin @@ -85,7 +85,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.glory b/src/MAKE/MACHINES/Makefile.glory index 809d166432..a128f88515 100644 --- a/src/MAKE/MACHINES/Makefile.glory +++ b/src/MAKE/MACHINES/Makefile.glory @@ -102,7 +102,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.icex b/src/MAKE/MACHINES/Makefile.icex index df3f7ffb2e..6c3db3fb43 100644 --- a/src/MAKE/MACHINES/Makefile.icex +++ b/src/MAKE/MACHINES/Makefile.icex @@ -87,7 +87,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.jaguar b/src/MAKE/MACHINES/Makefile.jaguar index ee83b87120..4a78205c61 100644 --- a/src/MAKE/MACHINES/Makefile.jaguar +++ b/src/MAKE/MACHINES/Makefile.jaguar @@ -85,7 +85,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.lassen_kokkos b/src/MAKE/MACHINES/Makefile.lassen_kokkos index db993fd9e3..982d53933e 100644 --- a/src/MAKE/MACHINES/Makefile.lassen_kokkos +++ b/src/MAKE/MACHINES/Makefile.lassen_kokkos @@ -93,7 +93,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.mac b/src/MAKE/MACHINES/Makefile.mac index b6b84efa88..1bbd805c65 100644 --- a/src/MAKE/MACHINES/Makefile.mac +++ b/src/MAKE/MACHINES/Makefile.mac @@ -85,7 +85,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.mac_mpi b/src/MAKE/MACHINES/Makefile.mac_mpi index f43fd8d971..7c4fa6aa6d 100644 --- a/src/MAKE/MACHINES/Makefile.mac_mpi +++ b/src/MAKE/MACHINES/Makefile.mac_mpi @@ -86,7 +86,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.mingw32-cross b/src/MAKE/MACHINES/Makefile.mingw32-cross index 6dce892aef..c463d7df26 100644 --- a/src/MAKE/MACHINES/Makefile.mingw32-cross +++ b/src/MAKE/MACHINES/Makefile.mingw32-cross @@ -90,7 +90,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.mingw32-cross-mpi b/src/MAKE/MACHINES/Makefile.mingw32-cross-mpi index acba9b1811..7badd3bb79 100644 --- a/src/MAKE/MACHINES/Makefile.mingw32-cross-mpi +++ b/src/MAKE/MACHINES/Makefile.mingw32-cross-mpi @@ -90,7 +90,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.mingw64-cross b/src/MAKE/MACHINES/Makefile.mingw64-cross index 1e6c46c3a0..66de4dedaf 100644 --- a/src/MAKE/MACHINES/Makefile.mingw64-cross +++ b/src/MAKE/MACHINES/Makefile.mingw64-cross @@ -90,7 +90,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.mingw64-cross-mpi b/src/MAKE/MACHINES/Makefile.mingw64-cross-mpi index b01ee99969..40c52b6a73 100644 --- a/src/MAKE/MACHINES/Makefile.mingw64-cross-mpi +++ b/src/MAKE/MACHINES/Makefile.mingw64-cross-mpi @@ -90,7 +90,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.myrinet b/src/MAKE/MACHINES/Makefile.myrinet index f9a034ebfd..82030fbeae 100644 --- a/src/MAKE/MACHINES/Makefile.myrinet +++ b/src/MAKE/MACHINES/Makefile.myrinet @@ -85,7 +85,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.power b/src/MAKE/MACHINES/Makefile.power index bb4b4f545c..d4d0f67fa5 100644 --- a/src/MAKE/MACHINES/Makefile.power +++ b/src/MAKE/MACHINES/Makefile.power @@ -86,7 +86,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.redsky b/src/MAKE/MACHINES/Makefile.redsky index 76e21d4f17..461139e2e9 100644 --- a/src/MAKE/MACHINES/Makefile.redsky +++ b/src/MAKE/MACHINES/Makefile.redsky @@ -105,7 +105,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.stampede b/src/MAKE/MACHINES/Makefile.stampede index 8eb6e8d15a..5966907d44 100644 --- a/src/MAKE/MACHINES/Makefile.stampede +++ b/src/MAKE/MACHINES/Makefile.stampede @@ -86,7 +86,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.storm b/src/MAKE/MACHINES/Makefile.storm index 999c49e686..3178d840e9 100644 --- a/src/MAKE/MACHINES/Makefile.storm +++ b/src/MAKE/MACHINES/Makefile.storm @@ -86,7 +86,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.tacc b/src/MAKE/MACHINES/Makefile.tacc index f5d8080f4c..2cf263a8db 100644 --- a/src/MAKE/MACHINES/Makefile.tacc +++ b/src/MAKE/MACHINES/Makefile.tacc @@ -85,7 +85,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.theta b/src/MAKE/MACHINES/Makefile.theta index 084139899a..52f8260711 100644 --- a/src/MAKE/MACHINES/Makefile.theta +++ b/src/MAKE/MACHINES/Makefile.theta @@ -90,7 +90,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.ubuntu b/src/MAKE/MACHINES/Makefile.ubuntu index 1821a1af7c..2764f457a7 100644 --- a/src/MAKE/MACHINES/Makefile.ubuntu +++ b/src/MAKE/MACHINES/Makefile.ubuntu @@ -89,7 +89,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.ubuntu_simple b/src/MAKE/MACHINES/Makefile.ubuntu_simple index 7dda5a95f4..e162830ec5 100644 --- a/src/MAKE/MACHINES/Makefile.ubuntu_simple +++ b/src/MAKE/MACHINES/Makefile.ubuntu_simple @@ -88,7 +88,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.white b/src/MAKE/MACHINES/Makefile.white index 6704f865a4..b07e14a30e 100644 --- a/src/MAKE/MACHINES/Makefile.white +++ b/src/MAKE/MACHINES/Makefile.white @@ -89,7 +89,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.xe6 b/src/MAKE/MACHINES/Makefile.xe6 index 326fde4a8c..0971965bbf 100644 --- a/src/MAKE/MACHINES/Makefile.xe6 +++ b/src/MAKE/MACHINES/Makefile.xe6 @@ -86,7 +86,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.xt3 b/src/MAKE/MACHINES/Makefile.xt3 index 68ba20dcbe..5752e61692 100644 --- a/src/MAKE/MACHINES/Makefile.xt3 +++ b/src/MAKE/MACHINES/Makefile.xt3 @@ -87,7 +87,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/MACHINES/Makefile.xt5 b/src/MAKE/MACHINES/Makefile.xt5 index fba4991163..9c4cbe6ee6 100644 --- a/src/MAKE/MACHINES/Makefile.xt5 +++ b/src/MAKE/MACHINES/Makefile.xt5 @@ -86,7 +86,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/Makefile.mpi b/src/MAKE/Makefile.mpi index c720ac49b5..b79cfbb3fd 100644 --- a/src/MAKE/Makefile.mpi +++ b/src/MAKE/Makefile.mpi @@ -85,7 +85,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial index ef370264ed..01a160df33 100644 --- a/src/MAKE/Makefile.serial +++ b/src/MAKE/Makefile.serial @@ -85,7 +85,7 @@ vpath %.h .. # Link target -../$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ $(SIZE) $@ diff --git a/src/MAKE/OPTIONS/Makefile.big b/src/MAKE/OPTIONS/Makefile.big index 59de28cad7..56b0c48249 100644 --- a/src/MAKE/OPTIONS/Makefile.big +++ b/src/MAKE/OPTIONS/Makefile.big @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP -DLAMMPS_BIGBIG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -40,37 +40,37 @@ LMP_INC = -DLAMMPS_GZIP -DLAMMPS_BIGBIG # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.fftw b/src/MAKE/OPTIONS/Makefile.fftw index 75c3a1b92c..1abb96f6dd 100644 --- a/src/MAKE/OPTIONS/Makefile.fftw +++ b/src/MAKE/OPTIONS/Makefile.fftw @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -40,11 +40,11 @@ LMP_INC = -DLAMMPS_GZIP # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -55,22 +55,22 @@ FFT_PATH = -L/usr/local/lib FFT_LIB = -lfftw3 # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.g++_mpich b/src/MAKE/OPTIONS/Makefile.g++_mpich index 83b63b9def..fa30f64f0b 100644 --- a/src/MAKE/OPTIONS/Makefile.g++_mpich +++ b/src/MAKE/OPTIONS/Makefile.g++_mpich @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -40,37 +40,37 @@ LMP_INC = -DLAMMPS_GZIP # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.g++_mpich_link b/src/MAKE/OPTIONS/Makefile.g++_mpich_link index aadbf30853..42d66b2317 100644 --- a/src/MAKE/OPTIONS/Makefile.g++_mpich_link +++ b/src/MAKE/OPTIONS/Makefile.g++_mpich_link @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,33 +44,33 @@ MPI_PATH = -L/usr/local/lib MPI_LIB = -lmpich -lmpl -lpthread # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.g++_openmpi b/src/MAKE/OPTIONS/Makefile.g++_openmpi index 835bb5d024..f52aa49ad7 100644 --- a/src/MAKE/OPTIONS/Makefile.g++_openmpi +++ b/src/MAKE/OPTIONS/Makefile.g++_openmpi @@ -27,12 +27,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -41,37 +41,37 @@ LMP_INC = -DLAMMPS_GZIP # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -86,28 +86,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.g++_openmpi_link b/src/MAKE/OPTIONS/Makefile.g++_openmpi_link index f3f565430d..0aaa8bbede 100644 --- a/src/MAKE/OPTIONS/Makefile.g++_openmpi_link +++ b/src/MAKE/OPTIONS/Makefile.g++_openmpi_link @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,33 +44,33 @@ MPI_PATH = -L/usr/local/lib MPI_LIB = -lmpi -lmpi_cxx # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.g++_serial b/src/MAKE/OPTIONS/Makefile.g++_serial index a01e4cae93..93e1c502d9 100644 --- a/src/MAKE/OPTIONS/Makefile.g++_serial +++ b/src/MAKE/OPTIONS/Makefile.g++_serial @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,33 +44,33 @@ MPI_PATH = -L../STUBS MPI_LIB = -lmpi_stubs # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.gpu b/src/MAKE/OPTIONS/Makefile.gpu index e822161c55..7cec50fbd8 100644 --- a/src/MAKE/OPTIONS/Makefile.gpu +++ b/src/MAKE/OPTIONS/Makefile.gpu @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -40,37 +40,37 @@ LMP_INC = -DLAMMPS_GZIP # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.icc_mpich b/src/MAKE/OPTIONS/Makefile.icc_mpich index e59066562a..81256f85b6 100644 --- a/src/MAKE/OPTIONS/Makefile.icc_mpich +++ b/src/MAKE/OPTIONS/Makefile.icc_mpich @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -40,37 +40,37 @@ LMP_INC = -DLAMMPS_GZIP # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.icc_mpich_link b/src/MAKE/OPTIONS/Makefile.icc_mpich_link index 0e9e530f88..5a8ae8b228 100644 --- a/src/MAKE/OPTIONS/Makefile.icc_mpich_link +++ b/src/MAKE/OPTIONS/Makefile.icc_mpich_link @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,33 +44,33 @@ MPI_PATH = -L/usr/local/lib MPI_LIB = -lmpich -lmpl -lpthread # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.icc_openmpi b/src/MAKE/OPTIONS/Makefile.icc_openmpi index 19a917e928..1ed258e717 100644 --- a/src/MAKE/OPTIONS/Makefile.icc_openmpi +++ b/src/MAKE/OPTIONS/Makefile.icc_openmpi @@ -27,12 +27,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -41,37 +41,37 @@ LMP_INC = -DLAMMPS_GZIP # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -86,28 +86,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.icc_openmpi_link b/src/MAKE/OPTIONS/Makefile.icc_openmpi_link index 5e991c6b90..33a5c529b8 100644 --- a/src/MAKE/OPTIONS/Makefile.icc_openmpi_link +++ b/src/MAKE/OPTIONS/Makefile.icc_openmpi_link @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,33 +44,33 @@ MPI_PATH = -L/usr/local/lib MPI_LIB = -lmpi -lmpi_cxx # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.icc_serial b/src/MAKE/OPTIONS/Makefile.icc_serial index 34bf091932..6880e9e2dc 100644 --- a/src/MAKE/OPTIONS/Makefile.icc_serial +++ b/src/MAKE/OPTIONS/Makefile.icc_serial @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,33 +44,33 @@ MPI_PATH = -L../STUBS MPI_LIB = -lmpi_stubs # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.intel_coprocessor b/src/MAKE/OPTIONS/Makefile.intel_coprocessor index 44f5c99f70..7964b1303e 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_coprocessor +++ b/src/MAKE/OPTIONS/Makefile.intel_coprocessor @@ -1,4 +1,4 @@ -# intel_phi = USER-INTEL package with Phi offload support, Intel MPI, MKL FFT +# intel_coprocessor = USER-INTEL package with Phi offload support, Intel MPI, MKL FFT SHELL = /bin/sh @@ -29,12 +29,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -43,11 +43,11 @@ LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = +MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -58,7 +58,7 @@ FFT_PATH = FFT_LIB = -L$(MKLROOT)/lib/intel64/ -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -72,8 +72,8 @@ JPG_LIB = -ljpeg # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -88,28 +88,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu b/src/MAKE/OPTIONS/Makefile.intel_cpu index f52b4f3029..8d887a0d7b 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu @@ -1,4 +1,4 @@ -# intel_cpu_intelmpi = USER-INTEL package, Intel MPI, MKL FFT +# intel_cpu = USER-INTEL package, Intel MPI, MKL FFT SHELL = /bin/sh @@ -30,12 +30,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,11 +44,11 @@ LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = +MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -59,7 +59,7 @@ FFT_PATH = FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -73,8 +73,8 @@ JPG_LIB = -ljpeg # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -89,28 +89,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi index 07d720a592..f085aac55a 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi @@ -30,12 +30,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -48,7 +48,7 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -59,22 +59,22 @@ FFT_PATH = FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -89,28 +89,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich index 51cf975e5c..7f6b687334 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich @@ -30,12 +30,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -48,7 +48,7 @@ MPI_PATH = -L/usr/local/lib MPI_LIB = -lmpich -lmpl -lpthread # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -73,8 +73,8 @@ JPG_LIB = # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -89,28 +89,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi index 342637a460..5401101546 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi @@ -31,12 +31,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -49,7 +49,7 @@ MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -60,22 +60,22 @@ FFT_PATH = FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -90,28 +90,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.jpeg b/src/MAKE/OPTIONS/Makefile.jpeg index f74a2eb1f7..7d4e029033 100644 --- a/src/MAKE/OPTIONS/Makefile.jpeg +++ b/src/MAKE/OPTIONS/Makefile.jpeg @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -40,22 +40,22 @@ LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -69,8 +69,8 @@ JPG_LIB = -ljpeg # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.knl b/src/MAKE/OPTIONS/Makefile.knl index ab1b756a67..92030fb953 100644 --- a/src/MAKE/OPTIONS/Makefile.knl +++ b/src/MAKE/OPTIONS/Makefile.knl @@ -29,12 +29,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -43,11 +43,11 @@ LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = +MPI_PATH = MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -58,7 +58,7 @@ FFT_PATH = FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -72,12 +72,14 @@ JPG_LIB = -ljpeg # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) # Path to src files @@ -86,30 +88,28 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules %.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< -%.d:%.cpp - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - # Individual dependencies depend : fastdep.exe $(SRC) diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi b/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi index ba34bc25eb..b9b262ed1d 100644 --- a/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi +++ b/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi @@ -31,7 +31,7 @@ KOKKOS_ARCH = Kepler35 # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP @@ -45,11 +45,11 @@ LMP_INC = -DLAMMPS_GZIP # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -60,22 +60,22 @@ FFT_PATH = FFT_LIB = -lcufft # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -90,28 +90,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_mpi_only b/src/MAKE/OPTIONS/Makefile.kokkos_mpi_only index 7aea2f366a..8cc4375b59 100644 --- a/src/MAKE/OPTIONS/Makefile.kokkos_mpi_only +++ b/src/MAKE/OPTIONS/Makefile.kokkos_mpi_only @@ -27,12 +27,12 @@ KOKKOS_DEVICES = Serial # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -41,37 +41,37 @@ LMP_INC = -DLAMMPS_GZIP # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -86,28 +86,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_omp b/src/MAKE/OPTIONS/Makefile.kokkos_omp index d0e12796c0..750751b73c 100644 --- a/src/MAKE/OPTIONS/Makefile.kokkos_omp +++ b/src/MAKE/OPTIONS/Makefile.kokkos_omp @@ -27,12 +27,12 @@ KOKKOS_DEVICES = OpenMP # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -41,37 +41,37 @@ LMP_INC = -DLAMMPS_GZIP # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -86,28 +86,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_phi b/src/MAKE/OPTIONS/Makefile.kokkos_phi index 7dc0bb091a..4e85b9e5b8 100644 --- a/src/MAKE/OPTIONS/Makefile.kokkos_phi +++ b/src/MAKE/OPTIONS/Makefile.kokkos_phi @@ -28,12 +28,12 @@ KOKKOS_ARCH = KNL # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -42,37 +42,37 @@ LMP_INC = -DLAMMPS_GZIP # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -87,39 +87,34 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies -#depend : fastdep.exe $(SRC) -# @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 - -#fastdep.exe: ../DEPEND/fastdep.c -# cc -O -o $@ $< +depend : fastdep.exe $(SRC) + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 -#sinclude .depend +fastdep.exe: ../DEPEND/fastdep.c + cc -O -o $@ $< -DEPENDS = $(OBJ:.o=.d) -sinclude $(DEPENDS) \ No newline at end of file +sinclude .depend diff --git a/src/MAKE/OPTIONS/Makefile.mgptfast b/src/MAKE/OPTIONS/Makefile.mgptfast index ed27993706..6baae1e2ee 100644 --- a/src/MAKE/OPTIONS/Makefile.mgptfast +++ b/src/MAKE/OPTIONS/Makefile.mgptfast @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -40,37 +40,37 @@ LMP_INC = -DLAMMPS_GZIP # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.omp b/src/MAKE/OPTIONS/Makefile.omp index fd485d5416..80afad79ae 100644 --- a/src/MAKE/OPTIONS/Makefile.omp +++ b/src/MAKE/OPTIONS/Makefile.omp @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -40,37 +40,37 @@ LMP_INC = -DLAMMPS_GZIP # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.opt b/src/MAKE/OPTIONS/Makefile.opt index 29903565dc..662f25eee6 100644 --- a/src/MAKE/OPTIONS/Makefile.opt +++ b/src/MAKE/OPTIONS/Makefile.opt @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -40,37 +40,37 @@ LMP_INC = -DLAMMPS_GZIP # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.pgi_mpich_link b/src/MAKE/OPTIONS/Makefile.pgi_mpich_link index 444a2ffc12..57101c55ae 100644 --- a/src/MAKE/OPTIONS/Makefile.pgi_mpich_link +++ b/src/MAKE/OPTIONS/Makefile.pgi_mpich_link @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -44,33 +44,33 @@ MPI_PATH = -L/usr/local/mpich-1.2.6/pg/lib MPI_LIB = -lmpich # FFT library -# see discussion in Section 2.2 (step 6) of manaul +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/MAKE/OPTIONS/Makefile.png b/src/MAKE/OPTIONS/Makefile.png index 34b54dfb93..442dddeb66 100644 --- a/src/MAKE/OPTIONS/Makefile.png +++ b/src/MAKE/OPTIONS/Makefile.png @@ -26,12 +26,12 @@ SHLIBFLAGS = -shared # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings -# see possible settings in Section 2.2 (step 4) of manual +# see possible settings in Section 3.5 of the manual LMP_INC = -DLAMMPS_GZIP -DLAMMPS_PNG # MPI library -# see discussion in Section 2.2 (step 5) of manual +# see discussion in Section 3.4 of the manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts @@ -40,11 +40,11 @@ LMP_INC = -DLAMMPS_GZIP -DLAMMPS_PNG # LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = +MPI_PATH = +MPI_LIB = # FFT library -# see discussion in Section 2.2 (step 6) of manual +# see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library @@ -55,7 +55,7 @@ FFT_PATH = FFT_LIB = # JPEG and/or PNG library -# see discussion in Section 2.2 (step 7) of manual +# see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library @@ -69,8 +69,8 @@ JPG_LIB = -lpng # build rules and dependencies # do not edit this section -include Makefile.package.settings -include Makefile.package +include Makefile.package.settings +include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) @@ -85,28 +85,26 @@ vpath %.h .. # Link target -$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ # Library targets -lib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) -shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) # Compilation rules -%.o:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp $(EXTRA_CPP_DEPENDS) - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -%.o:%.cu $(EXTRA_CPP_DEPENDS) +%.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies diff --git a/src/Makefile b/src/Makefile index d111636ee3..a78068e092 100644 --- a/src/Makefile +++ b/src/Makefile @@ -217,14 +217,14 @@ ifeq ($(mode),static) @cd $(objdir); \ $(MAKE) $(MFLAGS) "OBJ = $(OBJLIB)" "INC = $(INC)" "SHFLAGS =" \ "LMPLIB = $(ARLIB)" "ARLIB = $(ARLIB)" "SHLIB = $(SHLIB)" \ - "LMPLINK = $(LMPLINK)" "EXE = $(EXE)" ../$(EXE) + "LMPLINK = $(LMPLINK)" "EXE = ../$(EXE)" ../$(EXE) @ln -s $(ARLIB) $(ARLINK) endif ifeq ($(mode),shared) @cd $(objdir); \ $(MAKE) $(MFLAGS) "OBJ = $(OBJLIB)" "INC = $(INC)" \ "LMPLIB = $(SHLIB)" "ARLIB = $(ARLIB)" "SHLIB = $(SHLIB)" \ - "LMPLINK = $(LMPLINK)" "EXE = $(EXE)" ../$(EXE) + "LMPLINK = $(LMPLINK)" "EXE = ../$(EXE)" ../$(EXE) @ln -s $(SHLIB) $(SHLINK) endif # backward compatibility -- GitLab From bca64306ed525d884d1e5408daae6ba0f0a44a5b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 9 Apr 2020 18:06:05 -0400 Subject: [PATCH 053/235] avoid spellchecker issue --- doc/src/Build_basics.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 8a81836614..692c779438 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -57,7 +57,7 @@ The build with traditional makefiles has to be done inside the source folder ``s Any ``make machine`` command will look up the make settings from a file ``Makefile.machine`` in the folder ``src/MAKE`` or one of its -subdirectories ``MINE``, ``MACHINES``, or ``OPTIONS``, create a folder +sub-directories ``MINE``, ``MACHINES``, or ``OPTIONS``, create a folder ``Obj_machine`` with all objects and generated files and an executable called ``lmp_machine``\ . The standard parallel build with ``make mpi`` assumes a standard MPI installation with MPI compiler wrappers where all -- GitLab From 284c67a0f6c4f6689a74fac4687e6f873d9f6896 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 9 Apr 2020 21:20:17 -0400 Subject: [PATCH 054/235] partial update of the new kokkos docs --- doc/src/Build_extras.rst | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 45c876d84a..87f7021a57 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -286,9 +286,10 @@ build for, either CPUs (multi-threading via OpenMP) or KNLs (OpenMP) or GPUs (NVIDIA Cuda). For a CMake or make build, these are the possible choices for the -``KOKKOS_ARCH`` settings described below. Note that for CMake, these are -really Kokkos variables, not LAMMPS variables. Hence you must use -case-sensitive values, e.g. BDW, not bdw. +``Kokkos_ARCH_`` settings described below. Note that for CMake, +these are really Kokkos variables, not LAMMPS variables. Hence you +must use case-sensitive variable names, i.e. ``Kokkos_ARCH_BDW`` +and **NOT** ``KOKKOS_ARCH_BDW`` or ``Kokkos_arch_bdw`` and so on. * AMDAVX = AMD 64-bit x86 CPUs * EPYC = AMD EPYC Zen class CPUs @@ -328,25 +329,25 @@ For multicore CPUs using OpenMP, set these 2 variables. .. code-block:: bash - -D KOKKOS_ARCH=archCPU # archCPU = CPU from list above - -D KOKKOS_ENABLE_OPENMP=yes + -D Kokkos_ARCH_=yes # = CPU from list above + -D Kokkos_ENABLE_OPENMP=yes For Intel KNLs using OpenMP, set these 2 variables: .. code-block:: bash - -D KOKKOS_ARCH=KNL - -D KOKKOS_ENABLE_OPENMP=yes + -D Kokkos_ARCH_KNL=yes + -D Kokkos_ENABLE_OPENMP=yes For NVIDIA GPUs using CUDA, set these 4 variables: .. code-block:: bash - -D KOKKOS_ARCH="archCPU;archGPU" # archCPU = CPU from list above that is hosting the GPU - # archGPU = GPU from list above - -D KOKKOS_ENABLE_CUDA=yes - -D KOKKOS_ENABLE_OPENMP=yes - -D CMAKE_CXX_COMPILER=wrapper # wrapper = full path to Cuda nvcc wrapper + -D Kokkos_ARCH_=yes # = CPU from list above that is hosting the GPU + -D Kokkos_ARCH_=yes # = GPU from list above + -D Kokkos_ENABLE_CUDA=yes + -D Kokkos_ENABLE_OPENMP=yes + -D CMAKE_CXX_COMPILER=wrapper # wrapper = full path to Cuda nvcc wrapper The wrapper value is the Cuda nvcc compiler wrapper provided in the Kokkos library: ``lib/kokkos/bin/nvcc_wrapper``\ . The setting should -- GitLab From 2becc27aa40f03aef8be83a33c49bebd6323372b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 9 Apr 2020 21:24:00 -0400 Subject: [PATCH 055/235] remove a few more BUILD_LIB uses --- cmake/Modules/Packages/KIM.cmake | 2 +- cmake/Modules/Packages/KOKKOS.cmake | 2 +- cmake/Modules/Packages/LATTE.cmake | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 3734e10982..b4e1fb3502 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -51,7 +51,7 @@ if(DOWNLOAD_KIM) INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include/kim-api") target_link_libraries(lammps PRIVATE LAMMPS::KIM) add_dependencies(LAMMPS::KIM kim_build) - if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) + if(NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() else() diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index e43fe2f596..a9806a6e88 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -22,7 +22,7 @@ if(DOWNLOAD_KOKKOS) INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS}) target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS) add_dependencies(LAMMPS::KOKKOS kokkos_build) - if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) + if(NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() elseif(EXTERNAL_KOKKOS) diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake index 4279b5597f..4ce8888f37 100644 --- a/cmake/Modules/Packages/LATTE.cmake +++ b/cmake/Modules/Packages/LATTE.cmake @@ -27,7 +27,7 @@ if(DOWNLOAD_LATTE) INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}") target_link_libraries(lammps PRIVATE LAMMPS::LATTE) add_dependencies(LAMMPS::LATTE latte_build) - if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) + if(NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() else() -- GitLab From 7c8be1a411734dddb8327a16987753042bca9e3f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 9 Apr 2020 21:47:47 -0400 Subject: [PATCH 056/235] update instructions in Python doc section --- doc/src/Python_shlib.rst | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/doc/src/Python_shlib.rst b/doc/src/Python_shlib.rst index 87820f4771..b02fcd7bb8 100644 --- a/doc/src/Python_shlib.rst +++ b/doc/src/Python_shlib.rst @@ -16,7 +16,7 @@ From the src directory, type .. code-block:: bash - make foo mode=shlib + make foo mode=shared where foo is the machine target name, such as mpi or serial. This should create the file liblammps_foo.so in the src directory, as @@ -41,7 +41,6 @@ shared library: .. code-block:: bash - -D BUILD_LIB=on # enable building LAMMPS as a library -D BUILD_SHARED_LIBS=on # enable building of LAMMPS shared library (both options are needed!) What this does is create a liblammps.so which contains the majority of LAMMPS @@ -61,7 +60,7 @@ CMAKE_INSTALL_PREFIX. # build library mkdir build cd build - cmake -D PKG_PYTHON=on -D BUILD_LIB=on -D BUILD_SHARED_LIBS=on -D CMAKE_INSTALL_PREFIX=$VIRTUAL_ENV ../cmake + cmake -D PKG_PYTHON=on -D BUILD_SHARED_LIBS=on -D CMAKE_INSTALL_PREFIX=$VIRTUAL_ENV ../cmake make -j 4 # install into prefix -- GitLab From e39faf4f480035ba59a2b4c490b4f4129b948760 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 9 Apr 2020 22:30:48 -0400 Subject: [PATCH 057/235] handle change in capitalization of Kokkos variables after upgrade to v3.0 --- cmake/CMakeLists.txt | 2 +- cmake/Modules/Packages/KOKKOS.cmake | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index b26689dd1f..40f9a61a22 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -753,7 +753,7 @@ if(PKG_KSPACE) message(STATUS "Using non-threaded FFTs") endif() if(PKG_KOKKOS) - if(KOKKOS_ENABLE_CUDA) + if(Kokkos_ENABLE_CUDA) if (${FFT} STREQUAL "KISS") message(STATUS "Kokkos FFT: KISS") else() diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index d2b8f19167..4881ad3f2f 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -64,7 +64,7 @@ if(PKG_KSPACE) list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/fft3d_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/remap_kokkos.cpp) - if(KOKKOS_ENABLE_CUDA) + if(Kokkos_ENABLE_CUDA) if(NOT ${FFT} STREQUAL "KISS") target_compile_definitions(lammps PRIVATE -DFFT_CUFFT) target_link_libraries(lammps PRIVATE cufft) -- GitLab From 469a4f15b78397e568fbc9042195547dbc47636f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 9 Apr 2020 22:51:52 -0400 Subject: [PATCH 058/235] some tweaks to simplify building the KOKKOS package and to enforce consistent behavior --- cmake/CMakeLists.txt | 8 ++++++++ cmake/Modules/Packages/KOKKOS.cmake | 4 ++++ 2 files changed, 12 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 40f9a61a22..a7c3c07841 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -123,6 +123,10 @@ else() endif() add_executable(lammps ${ALL_SOURCES}) set_target_properties(lammps PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY}) + if(Kokkos_ENABLE_CUDA) + # The Kokkos nvcc wrapper does not like -std=gnu++11 and wants -std=c++11 + set_target_properties(lammps PROPERTIES CXX_EXTENSIONS OFF) + endif() install(TARGETS lammps DESTINATION ${CMAKE_INSTALL_BINDIR}) endif() @@ -257,6 +261,10 @@ if(BUILD_OMP) message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support") endif() target_link_libraries(lammps PRIVATE OpenMP::OpenMP_CXX) +else() + if(Kokkos_ENABLE_OPENMP) + message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP") + endif() endif() if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 4881ad3f2f..f224a565e4 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -31,6 +31,10 @@ elseif(EXTERNAL_KOKKOS) else() set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) + # enforce using nvcc_wrapper as compiler wrapper + if(Kokkos_ENABLE_CUDA) + set(CMAKE_CXX_COMPILER ${LAMMPS_LIB_KOKKOS_SRC_DIR}/bin/nvcc_wrapper CACHE FILEPATH "Path to nvcc wrapper for Kokkos with CUDA" FORCE) + endif() add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src -- GitLab From c83dfd2b22f4fb40eb89aed76ab8c09b3a39d0b3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 9 Apr 2020 22:52:25 -0400 Subject: [PATCH 059/235] update list of supported Kokkos_ARCH suffixes. convert to table. --- doc/src/Build_extras.rst | 95 +++++++++++++++++++++++++++------------- 1 file changed, 64 insertions(+), 31 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 87f7021a57..2cb4acf2db 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -291,37 +291,70 @@ these are really Kokkos variables, not LAMMPS variables. Hence you must use case-sensitive variable names, i.e. ``Kokkos_ARCH_BDW`` and **NOT** ``KOKKOS_ARCH_BDW`` or ``Kokkos_arch_bdw`` and so on. -* AMDAVX = AMD 64-bit x86 CPUs -* EPYC = AMD EPYC Zen class CPUs -* ARMv80 = ARMv8.0 Compatible CPU -* ARMv81 = ARMv8.1 Compatible CPU -* ARMv8-ThunderX = ARMv8 Cavium ThunderX CPU -* ARMv8-TX2 = ARMv8 Cavium ThunderX2 CPU -* WSM = Intel Westmere CPUs -* SNB = Intel Sandy/Ivy Bridge CPUs -* HSW = Intel Haswell CPUs -* BDW = Intel Broadwell Xeon E-class CPUs -* SKX = Intel Sky Lake Xeon E-class HPC CPUs (AVX512) -* KNC = Intel Knights Corner Xeon Phi -* KNL = Intel Knights Landing Xeon Phi -* BGQ = IBM Blue Gene/Q CPUs -* Power7 = IBM POWER8 CPUs -* Power8 = IBM POWER8 CPUs -* Power9 = IBM POWER9 CPUs -* Kepler = NVIDIA Kepler default (generation CC 3.5) -* Kepler30 = NVIDIA Kepler generation CC 3.0 -* Kepler32 = NVIDIA Kepler generation CC 3.2 -* Kepler35 = NVIDIA Kepler generation CC 3.5 -* Kepler37 = NVIDIA Kepler generation CC 3.7 -* Maxwell = NVIDIA Maxwell default (generation CC 5.0) -* Maxwell50 = NVIDIA Maxwell generation CC 5.0 -* Maxwell52 = NVIDIA Maxwell generation CC 5.2 -* Maxwell53 = NVIDIA Maxwell generation CC 5.3 -* Pascal60 = NVIDIA Pascal generation CC 6.0 -* Pascal61 = NVIDIA Pascal generation CC 6.1 -* Volta70 = NVIDIA Volta generation CC 7.0 -* Volta72 = NVIDIA Volta generation CC 7.2 -* Turing75 = NVIDIA Turing generation CC 7.5 +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Arch + - Description + * - AMDAVX + - AMD 64-bit x86 CPUs + * - EPYC + - AMD EPYC Zen class CPUs + * - ARMV80 + - ARMv8.0 Compatible CPU + * - ARMV81 + - ARMv8.1 Compatible CPU + * - ARMV8_THUNDERX + - ARMv8 Cavium ThunderX CPU + * - ARMV8_THUNDERX2 + - ARMv8 Cavium ThunderX2 CPU + * - WSM + - Intel Westmere CPUs + * - SNB + - Intel Sandy/Ivy Bridge CPUs + * - HSW + - Intel Haswell CPUs + * - BDW + - Intel Broadwell Xeon E-class CPUs + * - SKX + - Intel Sky Lake Xeon E-class HPC CPUs (AVX512) + * - KNC + - Intel Knights Corner Xeon Phi + * - KNL + - Intel Knights Landing Xeon Phi + * - BGQ + - IBM Blue Gene/Q CPUs + * - POWER7 + - IBM POWER8 CPUs + * - POWER8 + - IBM POWER8 CPUs + * - POWER9 + - IBM POWER9 CPUs + * - KEPLER30 + - NVIDIA Kepler generation CC 3.0 + * - KEPLER32 + - NVIDIA Kepler generation CC 3.2 + * - KEPLER35 + - NVIDIA Kepler generation CC 3.5 + * - KEPLER37 + - NVIDIA Kepler generation CC 3.7 + * - MAXWELL50 + - NVIDIA Maxwell generation CC 5.0 + * - MAXWELL52 + - NVIDIA Maxwell generation CC 5.2 + * - MAXWELL53 + - NVIDIA Maxwell generation CC 5.3 + * - PASCAL60 + - NVIDIA Pascal generation CC 6.0 + * - PASCAL61 + - NVIDIA Pascal generation CC 6.1 + * - VOLTA70 + - NVIDIA Volta generation CC 7.0 + * - VOLTA72 + - NVIDIA Volta generation CC 7.2 + * - TURING75 + - NVIDIA Turing generation CC 7.5 **CMake build**\ : -- GitLab From 28379e145f5c8f06ff1f15cc6651136b64e169d4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Apr 2020 12:16:24 -0400 Subject: [PATCH 060/235] set using C++11 w/o extensions globally. move KOKKOS only checks to KOKKOS.cmake --- cmake/CMakeLists.txt | 11 ++--------- cmake/Modules/Packages/KOKKOS.cmake | 16 ++++++++++++---- 2 files changed, 14 insertions(+), 13 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index a7c3c07841..16e09af077 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -64,9 +64,10 @@ if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang") set(CMAKE_TUNE_DEFAULT "-ffast-math -march=native") endif() -# we require C++11 +# we require C++11 without extensions set(CMAKE_CXX_STANDARD 11) set(CMAKE_CXX_STANDARD_REQUIRED ON) +set(CMAKE_CXX_EXTENSIONS OFF) # GNU compiler specific features for testing if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") @@ -123,10 +124,6 @@ else() endif() add_executable(lammps ${ALL_SOURCES}) set_target_properties(lammps PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY}) - if(Kokkos_ENABLE_CUDA) - # The Kokkos nvcc wrapper does not like -std=gnu++11 and wants -std=c++11 - set_target_properties(lammps PROPERTIES CXX_EXTENSIONS OFF) - endif() install(TARGETS lammps DESTINATION ${CMAKE_INSTALL_BINDIR}) endif() @@ -261,10 +258,6 @@ if(BUILD_OMP) message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support") endif() target_link_libraries(lammps PRIVATE OpenMP::OpenMP_CXX) -else() - if(Kokkos_ENABLE_OPENMP) - message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP") - endif() endif() if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index f224a565e4..9d9ef9f6cb 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -1,3 +1,15 @@ +######################################################################## +# consistency checks and Kokkos options/settings required by LAMMPS +if(Kokkos_ENABLE_CUDA) + set(Kokkos_ENABLE_CUDA_LAMBDA ON) +endif() +# Adding OpenMP compiler flags without the checks done for +# BUILD_OMP can result in compile failures. Enforce consistency. +if(Kokkos_ENABLE_OPENMP AND NOT BUILD_OMP) + message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP") +endif() +######################################################################## + option(EXTERNAL_KOKKOS "Build against external kokkos library" OFF) option(DOWNLOAD_KOKKOS "Download the KOKKOS library instead of using the bundled one" OFF) if(DOWNLOAD_KOKKOS) @@ -31,10 +43,6 @@ elseif(EXTERNAL_KOKKOS) else() set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) - # enforce using nvcc_wrapper as compiler wrapper - if(Kokkos_ENABLE_CUDA) - set(CMAKE_CXX_COMPILER ${LAMMPS_LIB_KOKKOS_SRC_DIR}/bin/nvcc_wrapper CACHE FILEPATH "Path to nvcc wrapper for Kokkos with CUDA" FORCE) - endif() add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src -- GitLab From df2ddcc98a316923228d583cecd90b0ea7951a99 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Apr 2020 12:16:56 -0400 Subject: [PATCH 061/235] provide 3 presets for KOKKOS compilation: serial, openmp, cuda --- cmake/presets/kokkos-cuda.cmake | 9 +++++++++ cmake/presets/kokkos-openmp.cmake | 6 ++++++ cmake/presets/kokkos-serial.cmake | 5 +++++ 3 files changed, 20 insertions(+) create mode 100644 cmake/presets/kokkos-cuda.cmake create mode 100644 cmake/presets/kokkos-openmp.cmake create mode 100644 cmake/presets/kokkos-serial.cmake diff --git a/cmake/presets/kokkos-cuda.cmake b/cmake/presets/kokkos-cuda.cmake new file mode 100644 index 0000000000..8195e0f090 --- /dev/null +++ b/cmake/presets/kokkos-cuda.cmake @@ -0,0 +1,9 @@ +# preset that enables KOKKOS and selects CUDA compilation with OpenMP enabled as well + +set(PKG_KOKKOS ON CACHE BOOL "" FORCE) +set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE) +set(Kokkos_ENABLE_OPENMP ON CACHE BOOL "" FORCE) +set(Kokkos_ENABLE_CUDA ON CACHE BOOL "" FORCE) +set(BUILD_OMP ON CACHE BOOL "" FORCE) +get_filename_component(NVCC_WRAPPER_CMD ${CMAKE_CURRENT_SOURCE_DIR}/../lib/kokkos/bin/nvcc_wrapper ABSOLUTE) +set(CMAKE_CXX_COMPILER ${NVCC_WRAPPER_CMD} CACHE FILEPATH "" FORCE) diff --git a/cmake/presets/kokkos-openmp.cmake b/cmake/presets/kokkos-openmp.cmake new file mode 100644 index 0000000000..27d09f62cf --- /dev/null +++ b/cmake/presets/kokkos-openmp.cmake @@ -0,0 +1,6 @@ +# preset that enables KOKKOS and selects OpenMP (only) compilation +set(PKG_KOKKOS ON CACHE BOOL "" FORCE) +set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE) +set(Kokkos_ENABLE_OPENMP ON CACHE BOOL "" FORCE) +set(Kokkos_ENABLE_CUDA OFF CACHE BOOL "" FORCE) +set(BUILD_OMP ON CACHE BOOL "" FORCE) diff --git a/cmake/presets/kokkos-serial.cmake b/cmake/presets/kokkos-serial.cmake new file mode 100644 index 0000000000..0208d2ee3a --- /dev/null +++ b/cmake/presets/kokkos-serial.cmake @@ -0,0 +1,5 @@ +# preset that enables KOKKOS and selects serial compilation only +set(PKG_KOKKOS ON CACHE BOOL "" FORCE) +set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE) +set(Kokkos_ENABLE_OPENMP OFF CACHE BOOL "" FORCE) +set(Kokkos_ENABLE_CUDA OFF CACHE BOOL "" FORCE) -- GitLab From 340a2e719d7e1d0f5cbedcf4a8132a859dbc501a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Apr 2020 22:27:42 -0400 Subject: [PATCH 062/235] be verbose about automatically enabling Kokkos_ENABLE_CUDA_LAMBDA --- cmake/Modules/Packages/KOKKOS.cmake | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 9d9ef9f6cb..6491b25975 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -1,7 +1,8 @@ ######################################################################## # consistency checks and Kokkos options/settings required by LAMMPS if(Kokkos_ENABLE_CUDA) - set(Kokkos_ENABLE_CUDA_LAMBDA ON) + message(STATUS "KOKKOS: Enabling CUDA LAMBDA function support") + set(Kokkos_ENABLE_CUDA_LAMBDA ON CACHE BOOL "" FORCE) endif() # Adding OpenMP compiler flags without the checks done for # BUILD_OMP can result in compile failures. Enforce consistency. -- GitLab From 9bf31a66fdec95246d7741d6cae0a6dc89bb00af Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Apr 2020 22:28:21 -0400 Subject: [PATCH 063/235] select compute capability 5.0 as default for Kokkos+CUDA preset. --- cmake/presets/kokkos-cuda.cmake | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/cmake/presets/kokkos-cuda.cmake b/cmake/presets/kokkos-cuda.cmake index 8195e0f090..36d099479d 100644 --- a/cmake/presets/kokkos-cuda.cmake +++ b/cmake/presets/kokkos-cuda.cmake @@ -1,9 +1,11 @@ -# preset that enables KOKKOS and selects CUDA compilation with OpenMP enabled as well - +# preset that enables KOKKOS and selects CUDA compilation with OpenMP +# enabled as well. This preselects CC 5.0 as default GPU arch, since +# that is compatible with all higher CC, but not the default CC 3.5 set(PKG_KOKKOS ON CACHE BOOL "" FORCE) set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE) set(Kokkos_ENABLE_OPENMP ON CACHE BOOL "" FORCE) set(Kokkos_ENABLE_CUDA ON CACHE BOOL "" FORCE) +set(Kokkos_ARCH_MAXWELL50 on CACHE BOOL "" FORCE) set(BUILD_OMP ON CACHE BOOL "" FORCE) get_filename_component(NVCC_WRAPPER_CMD ${CMAKE_CURRENT_SOURCE_DIR}/../lib/kokkos/bin/nvcc_wrapper ABSOLUTE) set(CMAKE_CXX_COMPILER ${NVCC_WRAPPER_CMD} CACHE FILEPATH "" FORCE) -- GitLab From f01c90b6b079eaacfe23ed8d231befe1e0d63476 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Apr 2020 23:20:10 -0400 Subject: [PATCH 064/235] use consistent capitalization with NVIDIA --- doc/src/Commands_removed.rst | 2 +- doc/src/Speed_compare.rst | 2 +- doc/src/Speed_packages.rst | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index b749467d13..e137e39a08 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -48,7 +48,7 @@ The USER-CUDA package had been removed, since it had been unmaintained for a long time and had known bugs and problems. Significant parts of the design were transferred to the :ref:`KOKKOS package `, which has similar -performance characteristics on Nvidia GPUs. Both, the KOKKOS +performance characteristics on NVIDIA GPUs. Both, the KOKKOS and the :ref:`GPU package ` are maintained and allow running LAMMPS with GPU acceleration. diff --git a/doc/src/Speed_compare.rst b/doc/src/Speed_compare.rst index d3947ec3ef..4ab616a5da 100644 --- a/doc/src/Speed_compare.rst +++ b/doc/src/Speed_compare.rst @@ -87,7 +87,7 @@ section below for examples where this has been done. * The GPU package requires neighbor lists to be built on the CPU when using exclusion lists, or a triclinic simulation box. * The GPU package can be compiled for CUDA or OpenCL and thus supports - both, Nvidia and AMD GPUs well. On Nvidia hardware, using CUDA is typically + both, NVIDIA and AMD GPUs well. On NVIDIA hardware, using CUDA is typically resulting in equal or better performance over OpenCL. * OpenCL in the GPU package does theoretically also support Intel CPUs or Intel Xeon Phi, but the native support for those in KOKKOS (or USER-INTEL) diff --git a/doc/src/Speed_packages.rst b/doc/src/Speed_packages.rst index ab02ba7f48..685bd3c601 100644 --- a/doc/src/Speed_packages.rst +++ b/doc/src/Speed_packages.rst @@ -20,7 +20,7 @@ standard or user packages: +-----------------------------------------+-------------------------------------------------------+ | :doc:`USER-INTEL Package ` | for Intel CPUs and Intel Xeon Phi | +-----------------------------------------+-------------------------------------------------------+ -| :doc:`KOKKOS Package ` | for Nvidia GPUs, Intel Xeon Phi, and OpenMP threading | +| :doc:`KOKKOS Package ` | for NVIDIA GPUs, Intel Xeon Phi, and OpenMP threading | +-----------------------------------------+-------------------------------------------------------+ | :doc:`USER-OMP Package ` | for OpenMP threading and generic CPU optimizations | +-----------------------------------------+-------------------------------------------------------+ -- GitLab From 806fd8cf11bb7fc18c1507749d98222b35af39c8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Apr 2020 23:32:31 -0400 Subject: [PATCH 065/235] rework KOKKOS package compilation docs for Kokkos 3.0+ and recent changes in CMake support --- doc/src/Build_extras.rst | 158 +++++++++++++++++++++++++-------------- 1 file changed, 101 insertions(+), 57 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 2cb4acf2db..00165db81d 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -279,28 +279,47 @@ using. For example: .. _kokkos: KOKKOS package ---------------------------- +-------------- -To build with this package, you must choose which hardware you want to -build for, either CPUs (multi-threading via OpenMP) or KNLs (OpenMP) -or GPUs (NVIDIA Cuda). +Using the KOKKOS package requires choosing several settings. You have +to select whether you want to compile with parallelization on the host +and whether you want to include offloading of calculations to a device +(e.g. a GPU). The default setting is to have no host parallelization +and no device offloading. In addition, you can select the hardware +architecture to select the instruction set. Since most hardware is +backward compatible, you may choose settings for an older architecture +to have an executable that will run on this and newer architectures. + +.. note:: + + NVIDIA GPUs with CC 5.0 (Maxwell) and newer are not compatible with + CC 3.x (Kepler). If you run Kokkos on a newer architecture than what + LAMMPS was compiled with, there will be a significant delay during + device initialization since the just-in-time compiler has to + recompile the GPU kernel code for the new hardware. -For a CMake or make build, these are the possible choices for the -``Kokkos_ARCH_`` settings described below. Note that for CMake, -these are really Kokkos variables, not LAMMPS variables. Hence you -must use case-sensitive variable names, i.e. ``Kokkos_ARCH_BDW`` -and **NOT** ``KOKKOS_ARCH_BDW`` or ``Kokkos_arch_bdw`` and so on. +The settings discussed below have been tested with LAMMPS and are +confirmed to work. Kokkos is an active project with ongoing improvements +and projects working on including support for additional architectures. +More information on Kokkos can be found on the +`Kokkos GitHub project `_. + +Available Architecture settings +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +These are the possible choices for the Kokkos architecture ID. They must +be specified in uppercase. .. list-table:: - :header-rows: 1 + :header-rows: 0 :widths: auto - * - Arch - - Description + * - **Arch-ID** + - **Description** * - AMDAVX - - AMD 64-bit x86 CPUs + - AMD 64-bit x86 CPU (AVX 1) * - EPYC - - AMD EPYC Zen class CPUs + - AMD EPYC Zen class CPU (AVX 2) * - ARMV80 - ARMv8.0 Compatible CPU * - ARMV81 @@ -310,74 +329,78 @@ and **NOT** ``KOKKOS_ARCH_BDW`` or ``Kokkos_arch_bdw`` and so on. * - ARMV8_THUNDERX2 - ARMv8 Cavium ThunderX2 CPU * - WSM - - Intel Westmere CPUs + - Intel Westmere CPU (SSE 4.2) * - SNB - - Intel Sandy/Ivy Bridge CPUs + - Intel Sandy/Ivy Bridge CPU (AVX 1) * - HSW - - Intel Haswell CPUs + - Intel Haswell CPU (AVX 2) * - BDW - - Intel Broadwell Xeon E-class CPUs + - Intel Broadwell Xeon E-class CPU (AVX 2 + transactional mem) * - SKX - - Intel Sky Lake Xeon E-class HPC CPUs (AVX512) + - Intel Sky Lake Xeon E-class HPC CPU (AVX512 + transactional mem) * - KNC - Intel Knights Corner Xeon Phi * - KNL - Intel Knights Landing Xeon Phi * - BGQ - - IBM Blue Gene/Q CPUs + - IBM Blue Gene/Q CPU * - POWER7 - - IBM POWER8 CPUs + - IBM POWER8 CPU * - POWER8 - - IBM POWER8 CPUs + - IBM POWER8 CPU * - POWER9 - - IBM POWER9 CPUs + - IBM POWER9 CPU * - KEPLER30 - - NVIDIA Kepler generation CC 3.0 + - NVIDIA Kepler generation CC 3.0 GPU * - KEPLER32 - - NVIDIA Kepler generation CC 3.2 + - NVIDIA Kepler generation CC 3.2 GPU * - KEPLER35 - - NVIDIA Kepler generation CC 3.5 + - NVIDIA Kepler generation CC 3.5 GPU * - KEPLER37 - - NVIDIA Kepler generation CC 3.7 + - NVIDIA Kepler generation CC 3.7 GPU * - MAXWELL50 - - NVIDIA Maxwell generation CC 5.0 + - NVIDIA Maxwell generation CC 5.0 GPU * - MAXWELL52 - - NVIDIA Maxwell generation CC 5.2 + - NVIDIA Maxwell generation CC 5.2 GPU * - MAXWELL53 - - NVIDIA Maxwell generation CC 5.3 + - NVIDIA Maxwell generation CC 5.3 GPU * - PASCAL60 - - NVIDIA Pascal generation CC 6.0 + - NVIDIA Pascal generation CC 6.0 GPU * - PASCAL61 - - NVIDIA Pascal generation CC 6.1 + - NVIDIA Pascal generation CC 6.1 GPU * - VOLTA70 - - NVIDIA Volta generation CC 7.0 + - NVIDIA Volta generation CC 7.0 GPU * - VOLTA72 - - NVIDIA Volta generation CC 7.2 + - NVIDIA Volta generation CC 7.2 GPU * - TURING75 - - NVIDIA Turing generation CC 7.5 - -**CMake build**\ : + - NVIDIA Turing generation CC 7.5 GPU +CMake build settings: +^^^^^^^^^^^^^^^^^^^^^ For multicore CPUs using OpenMP, set these 2 variables. .. code-block:: bash - -D Kokkos_ARCH_=yes # = CPU from list above + -D Kokkos_ARCH_CPUARCH=yes # CPUARCH = CPU from list above -D Kokkos_ENABLE_OPENMP=yes + -D BUILD_OMP=yes + +Please note that enabling OpenMP for KOKKOS requires that OpenMP is +also :ref:`enabled for the rest of LAMMPS `. -For Intel KNLs using OpenMP, set these 2 variables: +For Intel KNLs using OpenMP, set these variables: .. code-block:: bash -D Kokkos_ARCH_KNL=yes -D Kokkos_ENABLE_OPENMP=yes -For NVIDIA GPUs using CUDA, set these 4 variables: +For NVIDIA GPUs using CUDA, set these variables: .. code-block:: bash - -D Kokkos_ARCH_=yes # = CPU from list above that is hosting the GPU - -D Kokkos_ARCH_=yes # = GPU from list above + -D Kokkos_ARCH_CPUARCH=yes # CPUARCH = CPU from list above + -D Kokkos_ARCH_GPUARCH=yes # GPUARCH = GPU from list above -D Kokkos_ENABLE_CUDA=yes -D Kokkos_ENABLE_OPENMP=yes -D CMAKE_CXX_COMPILER=wrapper # wrapper = full path to Cuda nvcc wrapper @@ -388,20 +411,35 @@ include the full path name to the wrapper, e.g. .. code-block:: bash - -D CMAKE_CXX_COMPILER=/home/username/lammps/lib/kokkos/bin/nvcc_wrapper + -D CMAKE_CXX_COMPILER=${HOME}/lammps/lib/kokkos/bin/nvcc_wrapper -**Traditional make**\ : +To simplify the compilation, three preset files are included in the +``cmake/presets`` folder, ``kokkos-serial.cmake``, ``kokkos-openmp.cmake``, +and ``kokkos-cuda.cmake``. They will enable the KOKKOS package and +enable some hardware choice. So to compile with OpenMP host parallelization, +CUDA device parallelization (for GPUs with CC 5.0 and up) with some +common packages enabled, you can do the following: + +.. code-block:: bash + + mkdir build-kokkos-cuda + cd build-kokkos-cuda + cmake -C ../cmake/presets/minimal.cmake -C ../cmake/presets/kokkos-cuda.cmake ../cmake + cmake --build . + +Traditional make settings: +^^^^^^^^^^^^^^^^^^^^^^^^^^ Choose which hardware to support in ``Makefile.machine`` via ``KOKKOS_DEVICES`` and ``KOKKOS_ARCH`` settings. See the -``src/MAKE/OPTIONS/Makefile.kokkos\*`` files for examples. +``src/MAKE/OPTIONS/Makefile.kokkos*`` files for examples. For multicore CPUs using OpenMP: .. code-block:: make KOKKOS_DEVICES = OpenMP - KOKKOS_ARCH = archCPU # archCPU = CPU from list above + KOKKOS_ARCH = CPUARCH # CPUARCH = CPU from list above For Intel KNLs using OpenMP: @@ -415,22 +453,28 @@ For NVIDIA GPUs using CUDA: .. code-block:: make KOKKOS_DEVICES = Cuda - KOKKOS_ARCH = archCPU,archGPU # archCPU = CPU from list above that is hosting the GPU - # archGPU = GPU from list above - FFT_INC = -DFFT_CUFFT # enable use of cuFFT (optional) - FFT_LIB = -lcufft # link to cuFFT library + KOKKOS_ARCH = CPUARCH,GPUARCH # CPUARCH = CPU from list above that is hosting the GPU + # GPUARCH = GPU from list above + FFT_INC = -DFFT_CUFFT # enable use of cuFFT (optional) + FFT_LIB = -lcufft # link to cuFFT library -For GPUs, you also need the following 2 lines in your Makefile.machine -before the CC line is defined, in this case for use with OpenMPI mpicxx. -The 2 lines define a nvcc wrapper compiler, which will use nvcc for -compiling CUDA files and use a C++ compiler for non-Kokkos, non-CUDA -files. +For GPUs, you also need the following lines in your ``Makefile.machine`` +before the CC line is defined. They tell ``mpicxx`` to use an ``nvcc`` +compiler wrapper, which will use ``nvcc`` for compiling CUDA files and a +C++ compiler for non-Kokkos, non-CUDA files. .. code-block:: make + # For OpenMPI KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd) export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper - CC = mpicxx + CC = mpicxx + +.. code-block:: make + + # For MPICH and derivatives + KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd) + CC = mpicxx -cxx=$(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper ---------- @@ -469,7 +513,7 @@ args: $ make lib-latte args="-b" # download and build in lib/latte/LATTE-master $ make lib-latte args="-p $HOME/latte" # use existing LATTE installation in $HOME/latte $ make lib-latte args="-b -m gfortran" # download and build in lib/latte and - # copy Makefile.lammps.gfortran to Makefile.lammps + # copy Makefile.lammps.gfortran to Makefile.lammps Note that 3 symbolic (soft) links, "includelink" and "liblink" and "filelink.o", are created in lib/latte to point into the LATTE home -- GitLab From 3d1505994ca6dffae9cd1a5520da23d279f72759 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Apr 2020 23:32:41 -0400 Subject: [PATCH 066/235] update false positives list --- doc/utils/sphinx-config/false_positives.txt | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 9a2d9e63d4..f3837470ed 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1734,6 +1734,7 @@ Melchor Meloni Melrose Mem +mem memalign MEMALIGN membered @@ -2104,7 +2105,6 @@ nvc nvcc nve nvidia -Nvidia nvk nvt Nwait @@ -2959,6 +2959,7 @@ traceless tradeoff traj Tranchida +transactional transferability translational Translational -- GitLab From 7978d2035211754ead15a154f71004ffc13b7f6f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 11 Apr 2020 02:02:15 -0400 Subject: [PATCH 067/235] tweaks --- doc/src/Build_basics.rst | 2 +- doc/src/Install_mac.rst | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 692c779438..70a95ff8b5 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -15,7 +15,7 @@ CMake and make: .. _serial: Serial vs parallel build -------------------------------------- +------------------------ LAMMPS is written to use the ubiquitous `MPI (Message Passing Interface) `_ library API diff --git a/doc/src/Install_mac.rst b/doc/src/Install_mac.rst index 41b53c0595..642169ffe5 100644 --- a/doc/src/Install_mac.rst +++ b/doc/src/Install_mac.rst @@ -34,9 +34,9 @@ install the `openkim-models` package % brew install openkim-models If you have problems with the installation you can post issues to -`this link `_. +`this link `_. -.. _homebrew: https://github.com/Homebrew/homebrew-core/issues +.. _homebrew: https://brew.sh Thanks to Derek Thomas (derekt at cello.t.u-tokyo.ac.jp) for setting up the Homebrew capability. -- GitLab From 20edc12821b95fbadb48162cb89d610b0f4a9d6a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 11 Apr 2020 11:53:55 -0400 Subject: [PATCH 068/235] copy images from figure rst directives as well --- doc/Makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/Makefile b/doc/Makefile index 895a4aa90d..f964d109aa 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -83,7 +83,7 @@ html: $(ANCHORCHECK) $(MATHJAX) @rm -rf html/JPG @cp -r src/PDF html/PDF @mkdir -p html/JPG - @cp `grep -A2 '\.\. .*image::' src/*.rst | grep ':target:' | sed -e 's,.*:target: JPG/,src/JPG/,' | sort | uniq` html/JPG/ + @cp `grep -A2 '\.\. .*\(image\|figure\)::' src/*.rst | grep ':target:' | sed -e 's,.*:target: JPG/,src/JPG/,' | sort | uniq` html/JPG/ @rm -rf html/PDF/.[sg]* @mkdir -p html/_static/mathjax @cp -r $(MATHJAX)/es5 html/_static/mathjax/ -- GitLab From c0d3ecfff0bf471112da861e08d3c47a75bae7f3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 11 Apr 2020 11:55:13 -0400 Subject: [PATCH 069/235] start more detailed CMake howto document --- doc/src/.gitignore | 2 -- doc/src/Howto.rst | 1 + doc/src/Howto_cmake.rst | 44 ++++++++++++++++++++++++++++++ doc/src/JPG/ccmake-config.png | Bin 0 -> 24454 bytes doc/src/JPG/ccmake-initial.png | Bin 0 -> 15892 bytes doc/src/JPG/ccmake-options.png | Bin 0 -> 27154 bytes doc/src/JPG/cmake-gui-initial.png | Bin 0 -> 65610 bytes doc/src/JPG/cmake-gui-options.png | Bin 0 -> 139088 bytes doc/src/JPG/cmake-gui-popup.png | Bin 0 -> 35224 bytes 9 files changed, 45 insertions(+), 2 deletions(-) create mode 100644 doc/src/Howto_cmake.rst create mode 100644 doc/src/JPG/ccmake-config.png create mode 100644 doc/src/JPG/ccmake-initial.png create mode 100644 doc/src/JPG/ccmake-options.png create mode 100644 doc/src/JPG/cmake-gui-initial.png create mode 100644 doc/src/JPG/cmake-gui-options.png create mode 100644 doc/src/JPG/cmake-gui-popup.png diff --git a/doc/src/.gitignore b/doc/src/.gitignore index e0b9693457..afe24cc10c 100644 --- a/doc/src/.gitignore +++ b/doc/src/.gitignore @@ -1,3 +1 @@ -/Eqs -/JPG /false_positives.txt diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index f4376898b1..0ca955ab86 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -16,6 +16,7 @@ Tutorials howto :name: tutorials :maxdepth: 1 + Howto_cmake Howto_github Howto_pylammps Howto_bash diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst new file mode 100644 index 0000000000..ee1d2ecc0b --- /dev/null +++ b/doc/src/Howto_cmake.rst @@ -0,0 +1,44 @@ +Using CMake with LAMMPS tutorial +================================ + + +.. list-table:: + + * - .. figure:: JPG/ccmake-initial.png + :target: JPG/ccmake-initial.png + :align: center + + Initial ``ccmake`` screen + + - .. figure:: JPG/ccmake-config.png + :target: JPG/ccmake-config.png + :align: center + + Configure output of ``ccmake`` + + - .. figure:: JPG/ccmake-options.png + :target: 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Links to those +pages on the :doc:`Build overview ` page. + +The following text assumes some familiarity with CMake and focuses on +using the command line tool ``cmake`` and what settings are supported +for building LAMMPS. A more detailed tutorial on how to use ``cmake`` +itself, the text mode or graphical user interface, change the generated +output files for different build tools and development environments is +on a :doc:`separate page `. + +LAMMPS currently requires that CMake version 3.10 or later is available. + +Advantages of using CMake +^^^^^^^^^^^^^^^^^^^^^^^^^ + +CMake is an alternative to compiling LAMMPS in the traditional way +through :doc:`(manually customized) makefiles ` and a rather +recent addition to LAMMPS thanks to the efforts of Christoph Junghans +(LANL) and Richard Berger (Temple U). Using CMake has multiple +advantages that are specifically helpful for people with limited +experience in compiling software or for people that want to modify or +extend LAMMPS. + +- CMake can detect available hardware, tools, features, and libraries + and adapt the LAMMPS build configuration accordingly. +- CMake can output files for different build tools and also can generate + support files for use with popular integrated development environments + (IDEs). +- CMake will build all components in a single build operation. +- CMake supports out-of-source compilation, so multiple configurations + and settings with different choices of LAMMPS packages can be + configured and built concurrently from the same source tree. +- CMake simplifies packaging of LAMMPS for Linux distributions, + environment modules, or automated build tools like `Homebrew + `_. -Richard Berger (Temple U) has also written a `more comprehensive guide `_ -for how to use CMake to build LAMMPS. If you are new to CMake it is a -good place to start. +.. _cmake_build: ----------- +Getting started +^^^^^^^^^^^^^^^ Building LAMMPS with CMake is a two-step process. First you use CMake -to create a build environment in a new directory. On Linux systems, -this will be by default based on Unix-style makefiles for use with make. -Then you use the *make* command to build LAMMPS, which uses the created -Makefile(s). Example: - -.. code-block:: bash +to create a build environment in a new directory. For that purpose you +can use either the command-line utility ``cmake`` (or ``cmake3``), the +text-mode UI utility ``ccmake`` (or ``ccmake3``) or the graphical +utility ``cmake-gui``, or use them interchangeably. - cd lammps # change to the LAMMPS distribution directory - mkdir build; cd build # create a new directory (folder) for build - cmake [options ...] ../cmake # configuration with (command-line) cmake - cmake --build . # compilation (or type "make") +Here is a minimal example using the command line version of CMake to +build LAMMPS with no add-on packages enabled and no customization: -The ``cmake`` command will detect available features, enable selected -packages and options, and will generate the build environment. By default -this build environment will be created for "Unix Makefiles" on most -platforms and particularly on Linux. However, alternate build tools -(e.g. Ninja) and project files for Integrated Development Environments -(IDEs) like Eclipse, CodeBlocks, or Kate can be generated, too. This is -selected via the ``-G`` command line flag. Further details about features -and settings for CMake are in the `CMake online documentation `_ - -.. _cmake_doc: https://cmake.org/documentation/ +.. code-block:: bash -For the rest of the documentation -we will assume that the build environment is generated for "Unix Makefiles" -and thus the ``make`` command will be used to compile and link LAMMPS as -indicated above, producing (by default) an executable called ``lmp`` and -a library called ``liblammps.a`` in the ``build`` folder. + cd lammps # change to the LAMMPS distribution directory + mkdir build; cd build # create and use a build directory + cmake ../cmake # configuration reading CMake scripts from ../cmake + cmake --build . # compilation (or type "make") + +This will create and change into a folder called ``build``, then run the +configuration step to generate build files for the default build command +and then launch that build command to compile LAMMPS. During the +configuration step CMake will try to detect whether support for MPI, +OpenMP, FFTW, gzip, JPEG, PNG, and ffmpeg are available and enable the +corresponding configuration settings. The progress of this +configuration can be followed on the screen and a summary of selected +options and settings will be printed at the end. The ``cmake --build +.`` command will launch the compilation, which, if successful, will +ultimately produce a library ``liblammps.a`` and the LAMMPS executable +``lmp`` inside the ``build`` folder. If your machine has multiple CPU cores (most do these days), you can -compile sources in parallel with a command like ``make -j N`` (with N -being the maximum number of concurrently executed tasks). Also -installation of the ``ccache`` (= Compiler Cache) software may speed -up repeated compilation, e.g. during code development, significantly. +speed this up by compiling sources in parallel with ``make -j N`` (with +N being the maximum number of concurrently executed tasks). Also +installation of the `ccache `_ (= Compiler Cache) +software may speed up repeated compilation significantly, e.g. during code +development. After compilation, you may optionally install the LAMMPS executable into your system with: .. code-block:: bash - make install # optional, copy LAMMPS executable & library elsewhere + make install # optional, copy compiled files into installation location -This will install the lammps executable and library (if requested), some -tools (if configured) and additional files like library API headers, -manpages, potential and force field files. The location of the installation -tree is set by the CMake variable "CMAKE_INSTALL_PREFIX" which defaults -to ${HOME}/.local +This will install the LAMMPS executable and library, some tools (if configured) +and additional files like LAMMPS API headers, manpages, potential and force field +files. The location of the installation tree defaults to ``${HOME}/.local``. + + + +.. _cmake_options: + +CMake configuration and build options +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The CMake commands have one mandatory argument: a folder containing a +file called ``CMakeLists.txt`` (for LAMMPS it is located in the +``cmake`` folder) or a folder containing a file called +``CMakeCache.txt``, which is generated at the end of the CMake +configuration step. The cache file contains all current CMake settings. +Thus a configuration can be quickly modified by directing CMake to the +location of this cache file and then using options that are supposed to +be altered. + +To modify settings, enable or disable features, you need to set *variables* +with either the *-D* command line flag or edit them . This can be used several times. +There are 3 major command line options used to change settings during +CMake configuration. + +Generating files for alternate build tools (e.g. Ninja) and project files +for IDEs like Eclipse, CodeBlocks, or Kate can be selected using the *-G* +command line flag. A list of available settings is given when running +``cmake --help``. Further details about features and settings for CMake +are in the `CMake online documentation `_ +For the rest of this manual we will assume that the build environment +is generated for "Unix Makefiles" and thus the ``cmake --build .`` will +call the ``make`` command or you can use it directly. ----------- -.. _cmake_build: There are 3 variants of the CMake command itself: a command-line version (``cmake`` or ``cmake3``), a text mode UI version (``ccmake`` or ``ccmake3``), -- GitLab From 60910e64f12a122e9f2bed4c86ecef66dbe39c57 Mon Sep 17 00:00:00 2001 From: LunarLanding <4441338+LunarLanding@users.noreply.github.com> Date: Sat, 11 Apr 2020 17:17:48 +0100 Subject: [PATCH 071/235] Fix typo in latex formula (cosine was not squared) What the title says; I am assuming it is squared in the implementation. --- doc/src/pair_cosine_squared.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_cosine_squared.rst b/doc/src/pair_cosine_squared.rst index b7fa29bbd5..a8cf206135 100644 --- a/doc/src/pair_cosine_squared.rst +++ b/doc/src/pair_cosine_squared.rst @@ -46,7 +46,7 @@ Style *cosine/squared* computes a potential of the form E = \begin{cases} -\epsilon& \quad r < \sigma \\ - -\epsilon\cos\left(\frac{\pi\left(r - \sigma\right)}{2\left(r_c - \sigma\right)}\right)&\quad \sigma \leq r < r_c \\ + -\epsilon\cos\left(\frac{\pi\left(r - \sigma\right)}{2\left(r_c - \sigma\right)}\right)^2&\quad \sigma \leq r < r_c \\ 0& \quad r \geq r_c \end{cases} -- GitLab From 15c89c388befcd9e62f7d2bb6231cf10759c532e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 11 Apr 2020 12:43:00 -0400 Subject: [PATCH 072/235] add link target --- doc/src/Build_package.rst | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index 2e0bea723a..f2511bb6a4 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -130,6 +130,8 @@ src directory. ---------- +.. _cmake_presets: + **CMake shortcuts for installing many packages**\ : Instead of specifying all the CMake options via the command-line, -- GitLab From d50013ed16f465fc41855199f3ca52f504392094 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 11 Apr 2020 12:43:31 -0400 Subject: [PATCH 073/235] complete rewrite of the CMake build overview page --- doc/src/Build_cmake.rst | 247 ++++++++++------------------------------ 1 file changed, 63 insertions(+), 184 deletions(-) diff --git a/doc/src/Build_cmake.rst b/doc/src/Build_cmake.rst index 89f197b25f..70a9767f23 100644 --- a/doc/src/Build_cmake.rst +++ b/doc/src/Build_cmake.rst @@ -2,9 +2,9 @@ Build LAMMPS with CMake ======================= This page describes how to use CMake in general to build LAMMPS. -Details for specific compile time settings and options for optional -add-on packages are discussed with those packages. Links to those -pages on the :doc:`Build overview ` page. +Details for specific compile time settings and options to enable +and configure add-on packages are discussed with those packages. +Links to those pages on the :doc:`Build overview ` page. The following text assumes some familiarity with CMake and focuses on using the command line tool ``cmake`` and what settings are supported @@ -13,7 +13,21 @@ itself, the text mode or graphical user interface, change the generated output files for different build tools and development environments is on a :doc:`separate page `. -LAMMPS currently requires that CMake version 3.10 or later is available. +.. note:: + + LAMMPS currently requires that CMake version 3.10 or later is available; + version 3.12 or later is preferred. + +.. warning:: + + You must not mix the :doc:`traditional make based ` + LAMMPS build procedure with using CMake. Thus no packages may be + installed or a build been previously attempted in the LAMMPS source + directory by using ``make ``. CMake will detect if this is + the case and generate an error. To remove conflicting files from the + ``src`` you can use the command ``make no-all purge`` which will + un-install all packages and delete all auto-generated files. + Advantages of using CMake ^^^^^^^^^^^^^^^^^^^^^^^^^ @@ -26,18 +40,19 @@ advantages that are specifically helpful for people with limited experience in compiling software or for people that want to modify or extend LAMMPS. -- CMake can detect available hardware, tools, features, and libraries - and adapt the LAMMPS build configuration accordingly. -- CMake can output files for different build tools and also can generate - support files for use with popular integrated development environments - (IDEs). -- CMake will build all components in a single build operation. -- CMake supports out-of-source compilation, so multiple configurations - and settings with different choices of LAMMPS packages can be - configured and built concurrently from the same source tree. -- CMake simplifies packaging of LAMMPS for Linux distributions, - environment modules, or automated build tools like `Homebrew - `_. +- Detect available hardware, tools, features, and libraries and adapt + the LAMMPS build configuration accordingly. +- Output files for different build tools or integrated development + environments (IDEs). +- Customization settings with text mode or graphical user interface. No + knowledge of make file format and syntax required. +- All components compiled in a single build operation. +- Support for out-of-source compilation. Multiple configurations and + settings with different choices of LAMMPS packages, settings, or + compilers can be configured and built concurrently from the same + source tree. +- Simplified packaging of LAMMPS for Linux distributions, environment + modules, or automated build tools like `Homebrew `_. .. _cmake_build: @@ -45,13 +60,12 @@ Getting started ^^^^^^^^^^^^^^^ Building LAMMPS with CMake is a two-step process. First you use CMake -to create a build environment in a new directory. For that purpose you +to generate build environment in a new directory. For that purpose you can use either the command-line utility ``cmake`` (or ``cmake3``), the text-mode UI utility ``ccmake`` (or ``ccmake3``) or the graphical -utility ``cmake-gui``, or use them interchangeably. - -Here is a minimal example using the command line version of CMake to -build LAMMPS with no add-on packages enabled and no customization: +utility ``cmake-gui``, or use them interchangeably. Here is a minimal +example using the command line version of CMake to build LAMMPS with no +add-on packages enabled and no customization: .. code-block:: bash @@ -90,174 +104,38 @@ This will install the LAMMPS executable and library, some tools (if configured) and additional files like LAMMPS API headers, manpages, potential and force field files. The location of the installation tree defaults to ``${HOME}/.local``. - - .. _cmake_options: -CMake configuration and build options -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +Configuration and build options +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ The CMake commands have one mandatory argument: a folder containing a file called ``CMakeLists.txt`` (for LAMMPS it is located in the -``cmake`` folder) or a folder containing a file called +``cmake`` folder) or a build folder containing a file called ``CMakeCache.txt``, which is generated at the end of the CMake -configuration step. The cache file contains all current CMake settings. -Thus a configuration can be quickly modified by directing CMake to the -location of this cache file and then using options that are supposed to -be altered. +configuration step. The cache file contains all current CMake settings. To modify settings, enable or disable features, you need to set *variables* -with either the *-D* command line flag or edit them . This can be used several times. -There are 3 major command line options used to change settings during -CMake configuration. +with either the *-D* command line flag (``-D VARIABLE1_NAME=value``) or +change them in the text mode of graphical user interface. The *-D* flag +can be used several times in one command. + +For your convenience we provide :ref:`CMake presets ` +that combine multiple settings to enable optional LAMMPS packages or use +a different compiler tool chain. Those are loaded with the *-C* flag +(``-C ../cmake/presets/minimal.cmake``). This step would only be needed +once, as the settings from the preset files are stored in the +``CMakeCache.txt`` file. It is also possible to customize the build +by adding one or more *-D* flags to the CMake command line. Generating files for alternate build tools (e.g. Ninja) and project files for IDEs like Eclipse, CodeBlocks, or Kate can be selected using the *-G* -command line flag. A list of available settings is given when running -``cmake --help``. Further details about features and settings for CMake -are in the `CMake online documentation `_ -For the rest of this manual we will assume that the build environment -is generated for "Unix Makefiles" and thus the ``cmake --build .`` will -call the ``make`` command or you can use it directly. - - - -There are 3 variants of the CMake command itself: a command-line version -(``cmake`` or ``cmake3``), a text mode UI version (``ccmake`` or ``ccmake3``), -and a graphical GUI version (``cmake-gui``). You can use any of them -interchangeably to configure and create the LAMMPS build environment. -On Linux all the versions produce a Makefile as their output by default. -See more details on each below. - -You can specify a variety of options with any of the 3 versions, which -affect how the build is performed and what is included in the LAMMPS -executable. Links to pages explaining all the options are listed on -the :doc:`Build ` doc page. - -You must perform the CMake build system generation and compilation in -a new directory you create. It can be anywhere on your local machine. -In these Build pages we assume that you are building in a directory -called ``lammps/build``. You can perform separate builds independently -with different options, so long as you perform each of them in a -separate directory you create. All the auxiliary files created by one -build process (executable, object files, log files, etc) are stored in -this directory or sub-directories within it that CMake creates. - -.. note:: - - To perform a CMake build, no packages can be installed or a build - been previously attempted in the LAMMPS src directory by using ``make`` - commands to :doc:`perform a conventional LAMMPS build `. - CMake detects if this is the case and generates an error, telling you - to type ``make no-all purge`` in the src directory to un-install all - packages. The purge removes all the \*.h files auto-generated by - make. - -You must have CMake version 3.10 or later on your system to build -LAMMPS. Installation instructions for CMake are below. - -After the initial build, if you edit LAMMPS source files, or add your -own new files to the source directory, you can just re-type make from -your build directory and it will re-compile only the files that have -changed. If you want to change CMake options you can run cmake (or -ccmake or cmake-gui) again from the same build directory and alter -various options; see details below. Or you can remove the entire build -folder, recreate the directory and start over. - ----------- - -**Command-line version of CMake**\ : - -.. code-block:: bash - - cmake [options ...] /path/to/lammps/cmake # build from any dir - cmake [options ...] ../cmake # build from lammps/build - cmake3 [options ...] ../cmake # build from lammps/build - -The cmake command takes one required argument, which is the LAMMPS -cmake directory which contains the CMakeLists.txt file. - -The argument can be prefixed or followed by various CMake -command-line options. Several useful ones are: - -.. code-block:: bash - - -D CMAKE_INSTALL_PREFIX=path # where to install LAMMPS executable/lib if desired - -D CMAKE_BUILD_TYPE=type # type = RelWithDebInfo (default), Release, MinSizeRel, or Debug - -G output # style of output CMake generates (e.g. "Unix Makefiles" or "Ninja") - -D CMAKE_MAKE_PROGRAM=builder # name of the builder executable (e.g. when using "gmake" instead of "make") - -DVARIABLE=value # setting for a LAMMPS feature to enable - -D VARIABLE=value # ditto, but cannot come after CMakeLists.txt dir - -C path/to/preset/file # load some CMake settings before configuring - -All the LAMMPS-specific -D variables that a LAMMPS build supports are -described on the pages linked to from the :doc:`Build ` doc page. -All of these variable names are upper-case and their values are -lower-case, e.g. -D LAMMPS_SIZES=smallbig. For boolean values, any of -these forms can be used: yes/no, on/off, 1/0. - -On Unix/Linux machines, CMake generates a Makefile by default to -perform the LAMMPS build. Alternate forms of build info can be -generated via the -G switch, e.g. Visual Studio on a Windows machine, -Xcode on MacOS, or KDevelop on Linux. Type ``cmake --help`` to see the -"Generator" styles of output your system supports. - -.. note:: - - When CMake runs, it prints configuration info to the screen. - You should review this to verify all the features you requested were - enabled, including packages. You can also see what compilers and - compile options will be used for the build. Any errors in CMake - variable syntax will also be flagged, e.g. mis-typed variable names or - variable values. - -CMake creates a CMakeCache.txt file when it runs. This stores all the -settings, so that when running CMake again you can use the current -folder '.' instead of the path to the LAMMPS cmake folder as the -required argument to the CMake command. Either way the existing -settings will be inherited unless the CMakeCache.txt file is removed. - -If you later want to change a setting you can rerun cmake in the build -directory with different setting. Please note that some automatically -detected variables will not change their value when you rerun cmake. -In these cases it is usually better to first remove all the -files/directories in the build directory, or start with a fresh build -directory. - ----------- - -**Curses version (terminal-style menu) of CMake**\ : - -.. code-block:: bash - - ccmake ../cmake - -You initiate the configuration and build environment generation steps -separately. For the first you have to type **c**\ , for the second you -have to type **g**\ . You may need to type **c** multiple times, and may be -required to edit some of the entries of CMake configuration variables -in between. Please see the `ccmake manual `_ for -more information. - ----------- - -**GUI version of CMake**\ : - -.. code-block:: bash - - cmake-gui ../cmake - -You initiate the configuration and build environment generation steps -separately. For the first you have to click on the **Configure** button, -for the second you have to click on the **Generate** button. You may -need to click on **Configure** multiple times, and may be required to -edit some of the entries of CMake configuration variables in between. -Please see the `cmake-gui manual `_ -for more information. +command line flag. A list of available generator settings for your +specific CMake version is given when running ``cmake --help``. ----------- -**Installing CMake** +Installing CMake +^^^^^^^^^^^^^^^^ Check if your machine already has CMake installed: @@ -274,11 +152,12 @@ software packages, do this: module list # is a module for cmake already loaded? module avail # is a module for cmake available? - module load cmake3 # load cmake module with appropriate name - -Most Linux distributions offer pre-compiled cmake packages through -their package management system. If you do not have CMake or a new -enough version, you can download the latest version at -`https://cmake.org/download/ `_. -Instructions on how to install it on various platforms can be found -`on this page `_. + module load cmake # load cmake module with appropriate name + +Most Linux distributions offer pre-compiled cmake packages through their +package management system. If you do not have CMake or a recent enough +version (Note: for CentOS 7.x you need to enable the EPEL repository), +you can download the latest version from `https://cmake.org/download/ +`_. Instructions on how to install it on +various platforms can be found `on this page +`_. -- GitLab From 8407a778933b07202cd93972267f67dd3be6d14c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 11 Apr 2020 12:43:50 -0400 Subject: [PATCH 074/235] add text segments removed from other pages. --- doc/src/Howto_cmake.rst | 135 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 135 insertions(+) diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index ee1d2ecc0b..2e97a92f9f 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -1,6 +1,10 @@ Using CMake with LAMMPS tutorial ================================ +Thus a configuration can be quickly modified by directing CMake to the +location of this cache file and then using options that are supposed to +be altered. + .. list-table:: @@ -42,3 +46,134 @@ Using CMake with LAMMPS tutorial Options screen of ``cmake-gui`` +You must have CMake version 3.10 or later on your system to build +LAMMPS. Installation instructions for CMake are below. + +After the initial build, if you edit LAMMPS source files, or add your +own new files to the source directory, you can just re-type make from +your build directory and it will re-compile only the files that have +changed. If you want to change CMake options you can run cmake (or +ccmake or cmake-gui) again from the same build directory and alter +various options; see details below. Or you can remove the entire build +folder, recreate the directory and start over. + +. Further details about features and settings for CMake +are in the `CMake online documentation `_ +For the rest of this manual we will assume that the build environment +is generated for "Unix Makefiles" and thus the ``cmake --build .`` will +call the ``make`` command or you can use it directly. + + + +There are 3 variants of the CMake command itself: a command-line version +(``cmake`` or ``cmake3``), a text mode UI version (``ccmake`` or ``ccmake3``), +and a graphical GUI version (``cmake-gui``). You can use any of them +interchangeably to configure and create the LAMMPS build environment. +On Linux all the versions produce a Makefile as their output by default. +See more details on each below. + +You can specify a variety of options with any of the 3 versions, which +affect how the build is performed and what is included in the LAMMPS +executable. Links to pages explaining all the options are listed on +the :doc:`Build ` doc page. + +You must perform the CMake build system generation and compilation in +a new directory you create. It can be anywhere on your local machine. +In these Build pages we assume that you are building in a directory +called ``lammps/build``. You can perform separate builds independently +with different options, so long as you perform each of them in a +separate directory you create. All the auxiliary files created by one +build process (executable, object files, log files, etc) are stored in +this directory or sub-directories within it that CMake creates. + +---------- + +**Command-line version of CMake**\ : + +.. code-block:: bash + + cmake [options ...] /path/to/lammps/cmake # build from any dir + cmake [options ...] ../cmake # build from lammps/build + cmake3 [options ...] ../cmake # build from lammps/build + +The cmake command takes one required argument, which is the LAMMPS +cmake directory which contains the CMakeLists.txt file. + +The argument can be prefixed or followed by various CMake +command-line options. Several useful ones are: + +.. code-block:: bash + + -D CMAKE_INSTALL_PREFIX=path # where to install LAMMPS executable/lib if desired + -D CMAKE_BUILD_TYPE=type # type = RelWithDebInfo (default), Release, MinSizeRel, or Debug + -G output # style of output CMake generates (e.g. "Unix Makefiles" or "Ninja") + -D CMAKE_MAKE_PROGRAM=builder # name of the builder executable (e.g. when using "gmake" instead of "make") + -DVARIABLE=value # setting for a LAMMPS feature to enable + -D VARIABLE=value # ditto, but cannot come after CMakeLists.txt dir + -C path/to/preset/file # load some CMake settings before configuring + +All the LAMMPS-specific -D variables that a LAMMPS build supports are +described on the pages linked to from the :doc:`Build ` doc page. +All of these variable names are upper-case and their values are +lower-case, e.g. -D LAMMPS_SIZES=smallbig. For boolean values, any of +these forms can be used: yes/no, on/off, 1/0. + +On Unix/Linux machines, CMake generates a Makefile by default to +perform the LAMMPS build. Alternate forms of build info can be +generated via the -G switch, e.g. Visual Studio on a Windows machine, +Xcode on MacOS, or KDevelop on Linux. Type ``cmake --help`` to see the +"Generator" styles of output your system supports. + +.. note:: + + When CMake runs, it prints configuration info to the screen. + You should review this to verify all the features you requested were + enabled, including packages. You can also see what compilers and + compile options will be used for the build. Any errors in CMake + variable syntax will also be flagged, e.g. mis-typed variable names or + variable values. + +CMake creates a CMakeCache.txt file when it runs. This stores all the +settings, so that when running CMake again you can use the current +folder '.' instead of the path to the LAMMPS cmake folder as the +required argument to the CMake command. Either way the existing +settings will be inherited unless the CMakeCache.txt file is removed. + +If you later want to change a setting you can rerun cmake in the build +directory with different setting. Please note that some automatically +detected variables will not change their value when you rerun cmake. +In these cases it is usually better to first remove all the +files/directories in the build directory, or start with a fresh build +directory. + +---------- + +**Curses version (terminal-style menu) of CMake**\ : + +.. code-block:: bash + + ccmake ../cmake + +You initiate the configuration and build environment generation steps +separately. For the first you have to type **c**\ , for the second you +have to type **g**\ . You may need to type **c** multiple times, and may be +required to edit some of the entries of CMake configuration variables +in between. Please see the `ccmake manual `_ for +more information. + +---------- + +**GUI version of CMake**\ : + +.. code-block:: bash + + cmake-gui ../cmake + +You initiate the configuration and build environment generation steps +separately. For the first you have to click on the **Configure** button, +for the second you have to click on the **Generate** button. You may +need to click on **Configure** multiple times, and may be required to +edit some of the entries of CMake configuration variables in between. +Please see the `cmake-gui manual `_ +for more information. + -- GitLab From 35bb5977470f1edbc3f118d67be0e12463fad218 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 11 Apr 2020 16:11:27 -0400 Subject: [PATCH 075/235] fix some whitespace issues: replace tabs with spaces, remove DOS/Windows style CR-LF --- src/CORESHELL/pair_lj_class2_coul_long_cs.cpp | 1146 ++++++++--------- src/CORESHELL/pair_lj_class2_coul_long_cs.h | 134 +- 2 files changed, 640 insertions(+), 640 deletions(-) diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp index bf103612ab..9fb7ad118e 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp @@ -1,573 +1,573 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "pair_lj_class2_coul_long_cs.h" -#include -#include -#include -#include "atom.h" -#include "comm.h" -#include "force.h" -#include "kspace.h" -#include "update.h" -#include "respa.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "math_const.h" -#include "memory.h" -#include "error.h" -#include "utils.h" - -using namespace LAMMPS_NS; -using namespace MathConst; - -#define EWALD_F 1.12837917 -#define EWALD_P 0.3275911 -#define A1 0.254829592 -#define A2 -0.284496736 -#define A3 1.421413741 -#define A4 -1.453152027 -#define A5 1.061405429 - -#define EPSILON 1.0e-20 -#define EPS_EWALD 1.0e-6 -#define EPS_EWALD_SQR 1.0e-12 - -/* ---------------------------------------------------------------------- */ - -PairLJClass2CoulLongCS::PairLJClass2CoulLongCS(LAMMPS *lmp) : PairLJClass2CoulLong(lmp) -{ - ewaldflag = pppmflag = 1; - respa_enable = 1; - writedata = 1; - ftable = NULL; -} - -/* ---------------------------------------------------------------------- */ - -void PairLJClass2CoulLongCS::compute(int eflag, int vflag) -{ - int i,j,ii,jj,inum,jnum,itable,itype,jtype; - double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; - double fraction,table; - double rsq,r,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj; - double grij,expm2,prefactor,t,erfc; - double factor_coul,factor_lj; - int *ilist,*jlist,*numneigh,**firstneigh; - - evdwl = ecoul = 0.0; - ev_init(eflag,vflag); - - double **x = atom->x; - double **f = atom->f; - double *q = atom->q; - int *type = atom->type; - int nlocal = atom->nlocal; - double *special_coul = force->special_coul; - double *special_lj = force->special_lj; - int newton_pair = force->newton_pair; - double qqrd2e = force->qqrd2e; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - // loop over neighbors of my atoms - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - qtmp = q[i]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - factor_lj = special_lj[sbmask(j)]; - factor_coul = special_coul[sbmask(j)]; - j &= NEIGHMASK; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - jtype = type[j]; - - if (rsq < cutsq[itype][jtype]) { - rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond; - r2inv = 1.0/rsq; - - if (rsq < cut_coulsq) { - if (!ncoultablebits || rsq <= tabinnersq) { - r = sqrt(rsq); - prefactor = qqrd2e * qtmp*q[j]; - if (factor_coul < 1.0) { - // When bonded parts are being calculated a minimal distance (EPS_EWALD) - // has to be added to the prefactor and erfc in order to make the - // used approximation functions for the Ewald correction valid - grij = g_ewald * (r+EPS_EWALD); - expm2 = exp(-grij*grij); - t = 1.0 / (1.0 + EWALD_P*grij); - erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; - prefactor /= (r+EPS_EWALD); - forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - (1.0-factor_coul)); - // Additionally r2inv needs to be accordingly modified since the later - // scaling of the overall force shall be consistent - r2inv = 1.0/(rsq + EPS_EWALD_SQR); - } else { - grij = g_ewald * r; - expm2 = exp(-grij*grij); - t = 1.0 / (1.0 + EWALD_P*grij); - erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; - prefactor /= r; - forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); - } - } else { - union_int_float_t rsq_lookup; - rsq_lookup.f = rsq; - itable = rsq_lookup.i & ncoulmask; - itable >>= ncoulshiftbits; - fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; - table = ftable[itable] + fraction*dftable[itable]; - forcecoul = qtmp*q[j] * table; - if (factor_coul < 1.0) { - table = ctable[itable] + fraction*dctable[itable]; - prefactor = qtmp*q[j] * table; - forcecoul -= (1.0-factor_coul)*prefactor; - } - } - } else forcecoul = 0.0; - - if (rsq < cut_ljsq[itype][jtype]) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; - forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); - } else forcelj = 0.0; - - fpair = (forcecoul + factor_lj*forcelj) * r2inv; - - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; - if (newton_pair || j < nlocal) { - f[j][0] -= delx*fpair; - f[j][1] -= dely*fpair; - f[j][2] -= delz*fpair; - } - - if (eflag) { - if (rsq < cut_coulsq) { - if (!ncoultablebits || rsq <= tabinnersq) - ecoul = prefactor*erfc; - else { - table = etable[itable] + fraction*detable[itable]; - ecoul = qtmp*q[j] * table; - } - if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; - } else ecoul = 0.0; - if (rsq < cut_ljsq[itype][jtype]) { - evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - - offset[itype][jtype]; - evdwl *= factor_lj; - } else evdwl = 0.0; - } - - if (evflag) ev_tally(i,j,nlocal,newton_pair, - evdwl,ecoul,fpair,delx,dely,delz); - } - } - } - - if (vflag_fdotr) virial_fdotr_compute(); -} - -/* ---------------------------------------------------------------------- */ - -void PairLJClass2CoulLongCS::compute_inner() -{ - int i,j,ii,jj,inum,jnum,itype,jtype; - double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair; - double rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; - double rsw; - int *ilist,*jlist,*numneigh,**firstneigh; - - double **x = atom->x; - double **f = atom->f; - double *q = atom->q; - int *type = atom->type; - int nlocal = atom->nlocal; - double *special_coul = force->special_coul; - double *special_lj = force->special_lj; - int newton_pair = force->newton_pair; - double qqrd2e = force->qqrd2e; - - inum = list->inum_inner; - ilist = list->ilist_inner; - numneigh = list->numneigh_inner; - firstneigh = list->firstneigh_inner; - - double cut_out_on = cut_respa[0]; - double cut_out_off = cut_respa[1]; - - double cut_out_diff = cut_out_off - cut_out_on; - double cut_out_on_sq = cut_out_on*cut_out_on; - double cut_out_off_sq = cut_out_off*cut_out_off; - - // loop over neighbors of my atoms - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - qtmp = q[i]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - factor_lj = special_lj[sbmask(j)]; - factor_coul = special_coul[sbmask(j)]; - j &= NEIGHMASK; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - if (rsq < cut_out_off_sq) { - rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond; - r2inv = 1.0/rsq; - forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv); - if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul; - - jtype = type[j]; - if (rsq < cut_ljsq[itype][jtype]) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; - forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); - } else forcelj = 0.0; - - fpair = (forcecoul + factor_lj*forcelj) * r2inv; - if (rsq > cut_out_on_sq) { - rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; - fpair *= 1.0 + rsw*rsw*(2.0*rsw-3.0); - } - - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; - if (newton_pair || j < nlocal) { - f[j][0] -= delx*fpair; - f[j][1] -= dely*fpair; - f[j][2] -= delz*fpair; - } - } - } - } -} - -/* ---------------------------------------------------------------------- */ - -void PairLJClass2CoulLongCS::compute_middle() -{ - int i,j,ii,jj,inum,jnum,itype,jtype; - double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair; - double rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; - double rsw; - int *ilist,*jlist,*numneigh,**firstneigh; - - double **x = atom->x; - double **f = atom->f; - double *q = atom->q; - int *type = atom->type; - int nlocal = atom->nlocal; - double *special_coul = force->special_coul; - double *special_lj = force->special_lj; - int newton_pair = force->newton_pair; - double qqrd2e = force->qqrd2e; - - inum = list->inum_middle; - ilist = list->ilist_middle; - numneigh = list->numneigh_middle; - firstneigh = list->firstneigh_middle; - - double cut_in_off = cut_respa[0]; - double cut_in_on = cut_respa[1]; - double cut_out_on = cut_respa[2]; - double cut_out_off = cut_respa[3]; - - double cut_in_diff = cut_in_on - cut_in_off; - double cut_out_diff = cut_out_off - cut_out_on; - double cut_in_off_sq = cut_in_off*cut_in_off; - double cut_in_on_sq = cut_in_on*cut_in_on; - double cut_out_on_sq = cut_out_on*cut_out_on; - double cut_out_off_sq = cut_out_off*cut_out_off; - - // loop over neighbors of my atoms - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - qtmp = q[i]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - factor_lj = special_lj[sbmask(j)]; - factor_coul = special_coul[sbmask(j)]; - j &= NEIGHMASK; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) { - r2inv = 1.0/rsq; - forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv); - if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul; - - jtype = type[j]; - if (rsq < cut_ljsq[itype][jtype]) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; - forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); - } else forcelj = 0.0; - - fpair = (forcecoul + factor_lj*forcelj) * r2inv; - if (rsq < cut_in_on_sq) { - rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; - fpair *= rsw*rsw*(3.0 - 2.0*rsw); - } - if (rsq > cut_out_on_sq) { - rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; - fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0); - } - - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; - if (newton_pair || j < nlocal) { - f[j][0] -= delx*fpair; - f[j][1] -= dely*fpair; - f[j][2] -= delz*fpair; - } - } - } - } -} - -/* ---------------------------------------------------------------------- */ - -void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag) -{ - int i,j,ii,jj,inum,jnum,itype,jtype,itable; - double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; - double fraction,table; - double r,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; - double grij,expm2,prefactor,t,erfc; - double rsw; - int *ilist,*jlist,*numneigh,**firstneigh; - double rsq; - - evdwl = ecoul = 0.0; - ev_init(eflag,vflag); - - double **x = atom->x; - double **f = atom->f; - double *q = atom->q; - int *type = atom->type; - int nlocal = atom->nlocal; - double *special_coul = force->special_coul; - double *special_lj = force->special_lj; - int newton_pair = force->newton_pair; - double qqrd2e = force->qqrd2e; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - double cut_in_off = cut_respa[2]; - double cut_in_on = cut_respa[3]; - - double cut_in_diff = cut_in_on - cut_in_off; - double cut_in_off_sq = cut_in_off*cut_in_off; - double cut_in_on_sq = cut_in_on*cut_in_on; - - // loop over neighbors of my atoms - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - qtmp = q[i]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - factor_lj = special_lj[sbmask(j)]; - factor_coul = special_coul[sbmask(j)]; - j &= NEIGHMASK; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - jtype = type[j]; - - if (rsq < cutsq[itype][jtype]) { - rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond; - r2inv = 1.0/rsq; - - if (rsq < cut_coulsq) { - if (!ncoultablebits || rsq <= tabinnersq) { - r = sqrt(rsq); - grij = g_ewald * r; - expm2 = exp(-grij*grij); - t = 1.0 / (1.0 + EWALD_P*grij); - erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; - prefactor = qqrd2e * qtmp*q[j]/r; - forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - 1.0); - if (rsq > cut_in_off_sq) { - if (rsq < cut_in_on_sq) { - rsw = (r - cut_in_off)/cut_in_diff; - forcecoul += prefactor*rsw*rsw*(3.0 - 2.0*rsw); - if (factor_coul < 1.0) - forcecoul -= - (1.0-factor_coul)*prefactor*rsw*rsw*(3.0 - 2.0*rsw); - } else { - forcecoul += prefactor; - if (factor_coul < 1.0) - forcecoul -= (1.0-factor_coul)*prefactor; - } - } - } else { - union_int_float_t rsq_lookup; - rsq_lookup.f = rsq; - itable = rsq_lookup.i & ncoulmask; - itable >>= ncoulshiftbits; - fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; - table = ftable[itable] + fraction*dftable[itable]; - forcecoul = qtmp*q[j] * table; - if (factor_coul < 1.0) { - table = ctable[itable] + fraction*dctable[itable]; - prefactor = qtmp*q[j] * table; - forcecoul -= (1.0-factor_coul)*prefactor; - } - } - } else forcecoul = 0.0; - - if (rsq < cut_ljsq[itype][jtype] && rsq > cut_in_off_sq) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; - forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); - if (rsq < cut_in_on_sq) { - rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; - forcelj *= rsw*rsw*(3.0 - 2.0*rsw); - } - } else forcelj = 0.0; - - fpair = (forcecoul + forcelj) * r2inv; - - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; - if (newton_pair || j < nlocal) { - f[j][0] -= delx*fpair; - f[j][1] -= dely*fpair; - f[j][2] -= delz*fpair; - } - - if (eflag) { - if (rsq < cut_coulsq) { - if (!ncoultablebits || rsq <= tabinnersq) { - ecoul = prefactor*erfc; - if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; - } else { - table = etable[itable] + fraction*detable[itable]; - ecoul = qtmp*q[j] * table; - if (factor_coul < 1.0) { - table = ptable[itable] + fraction*dptable[itable]; - prefactor = qtmp*q[j] * table; - ecoul -= (1.0-factor_coul)*prefactor; - } - } - } else ecoul = 0.0; - - if (rsq < cut_ljsq[itype][jtype]) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; - evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - - offset[itype][jtype]; - evdwl *= factor_lj; - } else evdwl = 0.0; - } - - if (vflag) { - if (rsq < cut_coulsq) { - if (!ncoultablebits || rsq <= tabinnersq) { - forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); - if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; - } else { - table = vtable[itable] + fraction*dvtable[itable]; - forcecoul = qtmp*q[j] * table; - if (factor_coul < 1.0) { - table = ptable[itable] + fraction*dptable[itable]; - prefactor = qtmp*q[j] * table; - forcecoul -= (1.0-factor_coul)*prefactor; - } - } - } else forcecoul = 0.0; - - if (rsq <= cut_in_off_sq) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; - forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); - } else if (rsq <= cut_in_on_sq) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; - forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); - } - fpair = (forcecoul + factor_lj*forcelj) * r2inv; - } - - if (evflag) ev_tally(i,j,nlocal,newton_pair, - evdwl,ecoul,fpair,delx,dely,delz); - } - } - } -} - - +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "pair_lj_class2_coul_long_cs.h" +#include +#include +#include +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "kspace.h" +#include "update.h" +#include "respa.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" +#include "utils.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define EWALD_F 1.12837917 +#define EWALD_P 0.3275911 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 + +#define EPSILON 1.0e-20 +#define EPS_EWALD 1.0e-6 +#define EPS_EWALD_SQR 1.0e-12 + +/* ---------------------------------------------------------------------- */ + +PairLJClass2CoulLongCS::PairLJClass2CoulLongCS(LAMMPS *lmp) : PairLJClass2CoulLong(lmp) +{ + ewaldflag = pppmflag = 1; + respa_enable = 1; + writedata = 1; + ftable = NULL; +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulLongCS::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itable,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double fraction,table; + double rsq,r,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj; + double grij,expm2,prefactor,t,erfc; + double factor_coul,factor_lj; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond; + r2inv = 1.0/rsq; + + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + r = sqrt(rsq); + prefactor = qqrd2e * qtmp*q[j]; + if (factor_coul < 1.0) { + // When bonded parts are being calculated a minimal distance (EPS_EWALD) + // has to be added to the prefactor and erfc in order to make the + // used approximation functions for the Ewald correction valid + grij = g_ewald * (r+EPS_EWALD); + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + prefactor /= (r+EPS_EWALD); + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - (1.0-factor_coul)); + // Additionally r2inv needs to be accordingly modified since the later + // scaling of the overall force shall be consistent + r2inv = 1.0/(rsq + EPS_EWALD_SQR); + } else { + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + prefactor /= r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); + } + } else { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + itable = rsq_lookup.i & ncoulmask; + itable >>= ncoulshiftbits; + fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction*dftable[itable]; + forcecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ctable[itable] + fraction*dctable[itable]; + prefactor = qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + } else forcelj = 0.0; + + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) + ecoul = prefactor*erfc; + else { + table = etable[itable] + fraction*detable[itable]; + ecoul = qtmp*q[j] * table; + } + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + if (rsq < cut_ljsq[itype][jtype]) { + evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - + offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulLongCS::compute_inner() +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair; + double rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; + double rsw; + int *ilist,*jlist,*numneigh,**firstneigh; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum_inner; + ilist = list->ilist_inner; + numneigh = list->numneigh_inner; + firstneigh = list->firstneigh_inner; + + double cut_out_on = cut_respa[0]; + double cut_out_off = cut_respa[1]; + + double cut_out_diff = cut_out_off - cut_out_on; + double cut_out_on_sq = cut_out_on*cut_out_on; + double cut_out_off_sq = cut_out_off*cut_out_off; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < cut_out_off_sq) { + rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond; + r2inv = 1.0/rsq; + forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul; + + jtype = type[j]; + if (rsq < cut_ljsq[itype][jtype]) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + } else forcelj = 0.0; + + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + if (rsq > cut_out_on_sq) { + rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + fpair *= 1.0 + rsw*rsw*(2.0*rsw-3.0); + } + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulLongCS::compute_middle() +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair; + double rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; + double rsw; + int *ilist,*jlist,*numneigh,**firstneigh; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum_middle; + ilist = list->ilist_middle; + numneigh = list->numneigh_middle; + firstneigh = list->firstneigh_middle; + + double cut_in_off = cut_respa[0]; + double cut_in_on = cut_respa[1]; + double cut_out_on = cut_respa[2]; + double cut_out_off = cut_respa[3]; + + double cut_in_diff = cut_in_on - cut_in_off; + double cut_out_diff = cut_out_off - cut_out_on; + double cut_in_off_sq = cut_in_off*cut_in_off; + double cut_in_on_sq = cut_in_on*cut_in_on; + double cut_out_on_sq = cut_out_on*cut_out_on; + double cut_out_off_sq = cut_out_off*cut_out_off; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) { + r2inv = 1.0/rsq; + forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul; + + jtype = type[j]; + if (rsq < cut_ljsq[itype][jtype]) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + } else forcelj = 0.0; + + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + if (rsq < cut_in_on_sq) { + rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + fpair *= rsw*rsw*(3.0 - 2.0*rsw); + } + if (rsq > cut_out_on_sq) { + rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; + fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0); + } + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype,itable; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double fraction,table; + double r,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; + double grij,expm2,prefactor,t,erfc; + double rsw; + int *ilist,*jlist,*numneigh,**firstneigh; + double rsq; + + evdwl = ecoul = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + double cut_in_off = cut_respa[2]; + double cut_in_on = cut_respa[3]; + + double cut_in_diff = cut_in_on - cut_in_off; + double cut_in_off_sq = cut_in_off*cut_in_off; + double cut_in_on_sq = cut_in_on*cut_in_on; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond; + r2inv = 1.0/rsq; + + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + prefactor = qqrd2e * qtmp*q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - 1.0); + if (rsq > cut_in_off_sq) { + if (rsq < cut_in_on_sq) { + rsw = (r - cut_in_off)/cut_in_diff; + forcecoul += prefactor*rsw*rsw*(3.0 - 2.0*rsw); + if (factor_coul < 1.0) + forcecoul -= + (1.0-factor_coul)*prefactor*rsw*rsw*(3.0 - 2.0*rsw); + } else { + forcecoul += prefactor; + if (factor_coul < 1.0) + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + itable = rsq_lookup.i & ncoulmask; + itable >>= ncoulshiftbits; + fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction*dftable[itable]; + forcecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ctable[itable] + fraction*dctable[itable]; + prefactor = qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype] && rsq > cut_in_off_sq) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + if (rsq < cut_in_on_sq) { + rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; + forcelj *= rsw*rsw*(3.0 - 2.0*rsw); + } + } else forcelj = 0.0; + + fpair = (forcecoul + forcelj) * r2inv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + ecoul = prefactor*erfc; + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else { + table = etable[itable] + fraction*detable[itable]; + ecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ptable[itable] + fraction*dptable[itable]; + prefactor = qtmp*q[j] * table; + ecoul -= (1.0-factor_coul)*prefactor; + } + } + } else ecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - + offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + } + + if (vflag) { + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else { + table = vtable[itable] + fraction*dvtable[itable]; + forcecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ptable[itable] + fraction*dptable[itable]; + prefactor = qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else forcecoul = 0.0; + + if (rsq <= cut_in_off_sq) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + } else if (rsq <= cut_in_on_sq) { + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; + forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); + } + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } +} + + diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.h b/src/CORESHELL/pair_lj_class2_coul_long_cs.h index 3e2e6972d8..b37685bda1 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.h +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.h @@ -1,67 +1,67 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef PAIR_CLASS - -PairStyle(lj/class2/coul/long/cs,PairLJClass2CoulLongCS) - -#else - -#ifndef LMP_PAIR_LJ_CLASS2_COUL_LONG_CS_H -#define LMP_PAIR_LJ_CLASS2_COUL_LONG_CS_H - -#include "pair_lj_class2_coul_long.h" - -namespace LAMMPS_NS { - -class PairLJClass2CoulLongCS : public PairLJClass2CoulLong { - - public: - PairLJClass2CoulLongCS(class LAMMPS *); - virtual void compute(int, int); - void compute_inner(); - void compute_middle(); - void compute_outer(int, int); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Incorrect args for pair coefficients - -Self-explanatory. Check the input script or data file. - -E: Pair style lj/class2/coul/long requires atom attribute q - -The atom style defined does not have this attribute. - -E: Pair style requires a KSpace style - -No kspace style is defined. - -E: Pair cutoff < Respa interior cutoff - -One or more pairwise cutoffs are too short to use with the specified -rRESPA cutoffs. - -*/ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lj/class2/coul/long/cs,PairLJClass2CoulLongCS) + +#else + +#ifndef LMP_PAIR_LJ_CLASS2_COUL_LONG_CS_H +#define LMP_PAIR_LJ_CLASS2_COUL_LONG_CS_H + +#include "pair_lj_class2_coul_long.h" + +namespace LAMMPS_NS { + +class PairLJClass2CoulLongCS : public PairLJClass2CoulLong { + + public: + PairLJClass2CoulLongCS(class LAMMPS *); + virtual void compute(int, int); + void compute_inner(); + void compute_middle(); + void compute_outer(int, int); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/class2/coul/long requires atom attribute q + +The atom style defined does not have this attribute. + +E: Pair style requires a KSpace style + +No kspace style is defined. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +*/ -- GitLab From 7a16567e2a3686e2c0e4a7269e4ccec0b67d51f0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 11 Apr 2020 18:34:37 -0400 Subject: [PATCH 076/235] better version info output with intel compilers --- src/info.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/info.cpp b/src/info.cpp index d6b5c508aa..c02a0499fc 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -1203,7 +1203,8 @@ char *Info::get_compiler_info() #if __clang__ snprintf(buf,_INFOBUF_SIZE,"Clang C++ %s", __VERSION__); #elif __INTEL_COMPILER - snprintf(buf,_INFOBUF_SIZE,"Intel C++ %s", __VERSION__); + double version = static_cast(__INTEL_COMPILER)*0.01; + snprintf(buf,_INFOBUF_SIZE,"Intel C++ %5.2f.%d / %s", version, __INTEL_COMPILER_UPDATE, __VERSION__); #elif __GNUC__ snprintf(buf,_INFOBUF_SIZE,"GNU C++ %s", __VERSION__); #else -- GitLab From 3fa7265ff8465819f997e02674679e39eaeadc31 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 11 Apr 2020 18:35:37 -0400 Subject: [PATCH 077/235] modernize CMake script code and add version tests for Clang and Intel to switch to OpenMP4 semantics --- cmake/CMakeLists.txt | 12 ++++++++---- src/omp_compat.h | 4 ++-- 2 files changed, 10 insertions(+), 6 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 1f29689f46..bdd1d45187 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -248,11 +248,15 @@ if(BUILD_OMP) message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support") endif() - if ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9)) - # GCC 9.x strictly implements OpenMP 4.0 semantics for consts. - add_definitions(-DLAMMPS_OMP_COMPAT=4) + if (((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9)) OR + ((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 9.99.9)) OR + ((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 18.99.9)) + ) + # GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts. + # Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe. + target_compile_definitions(lammps PRIVATE -DLAMMPS_OMP_COMPAT=4) else() - add_definitions(-DLAMMPS_OMP_COMPAT=3) + target_compile_definitions(lammps PRIVATE -DLAMMPS_OMP_COMPAT=3) endif() target_link_libraries(lammps PRIVATE OpenMP::OpenMP_CXX) endif() diff --git a/src/omp_compat.h b/src/omp_compat.h index add429eea8..d80d6f6f7f 100644 --- a/src/omp_compat.h +++ b/src/omp_compat.h @@ -23,8 +23,8 @@ // // To date, most compilers still accept the OpenMP 3.0 form, // so this is what LAMMPS primarily uses. For those compilers -// that strictly implement OpenMP 4.0 (such as GCC 9.0), we -// give up default(none). +// that strictly implement OpenMP 4.0 (such as GCC 9.0 and later +// or Clang 10.0 and later), we give up default(none). #if LAMMPS_OMP_COMPAT == 4 # define LMP_SHARED(...) # define LMP_DEFAULT_NONE default(shared) -- GitLab From 2edc6939a84ae8882833e80dec17c1d70eb0a411 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 11 Apr 2020 18:51:10 -0400 Subject: [PATCH 078/235] update and correct docs for OpenMP 3.x vs OpenMP 4.x and how to work around it. --- doc/src/Build_basics.rst | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 62b16d9a03..83faf9fc67 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -142,13 +142,15 @@ please refer to its documentation. **OpenMP Compiler compatibility info**\ : Some compilers do not fully support the ``default(none)`` directive -and others (e.g. GCC version 9 and beyond) may implement OpenMP 4.0 -semantics, which are incompatible with the OpenMP 3.1 semantics used -in LAMMPS (for maximal compatibility with compiler versions in use). -LAMMPS will try to detect compilers that use OpenMP 4.0 semantics and -change the directives accordingly, but if your compiler is not -detected, you may set the define ``-D LAMMPS_OMP_COMPAT=4`` in ``LMP_INC`` -or the CMake build command. +and others (e.g. GCC version 9 and beyond, Clang version 10 and later) +may implement strict OpenMP 4.0 and later semantics, which are incompatible +with the OpenMP 3.1 semantics used in LAMMPS for maximal compatibility +with compiler versions in use. If compilation with OpenMP enabled fails +because of your compiler requiring strict OpenMP 4.0 semantic, you can +change the behvior by adding ``-D LAMMPS_OMP_COMPAT=4`` to the ``LMP_INC`` +variable in your makefile, or add it to the command line while configuring +with CMake. CMake will autodetect the suitable setting for the GNU, Clang, +and Intel compilers. ---------- -- GitLab From fa0cc2c217ef68bef03b781082fc23d6fb543a8a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 11 Apr 2020 21:36:08 -0400 Subject: [PATCH 079/235] update singularity definition files --- tools/singularity/README.md | 3 ++ tools/singularity/centos7.def | 6 +++- tools/singularity/centos8.def | 4 +++ tools/singularity/fedora30_mingw.def | 6 ++++ tools/singularity/fedora32_mingw.def | 47 ++++++++++++++++++++++++++++ tools/singularity/ubuntu20.04.def | 2 +- 6 files changed, 66 insertions(+), 2 deletions(-) create mode 100644 tools/singularity/fedora32_mingw.def diff --git a/tools/singularity/README.md b/tools/singularity/README.md index 9bd0c2fdcc..a01b1688b8 100644 --- a/tools/singularity/README.md +++ b/tools/singularity/README.md @@ -49,8 +49,11 @@ make | centos7.def | CentOS 7.x with EPEL enabled, no LaTeX | | centos8.def | CentOS 8.x with EPEL enabled | | fedora30_mingw.def | Fedora 30 with MinGW cross-compiler toolchain | +| fedora32_mingw.def | Fedora 32 with MinGW cross-compiler toolchain | | ubuntu16.04.def | Ubuntu 16.04LTS with MPI == OpenMPI, no LaTeX | | ubuntu18.04.def | Ubuntu 18.04LTS with MPI == OpenMPI | | ubuntu18.04_amd_rocm.def | Ubuntu 18.04LTS with AMD ROCm toolkit | +| ubuntu18.04_amd_rocm_cuda.def | Ubuntu 18.04LTS with -"- plus Nvidia CUDA 10.2 | | ubuntu18.04_nvidia.def | Ubuntu 18.04LTS with Nvidia CUDA 10.2 toolkit | | ubuntu18.04_intel_opencl.def | Ubuntu 18.04LTS with Intel OpenCL runtime | +| ubuntu20.04.def | Ubuntu 20.04LTS with MPI == OpenMPI | diff --git a/tools/singularity/centos7.def b/tools/singularity/centos7.def index e1ae6e6373..028823bc49 100644 --- a/tools/singularity/centos7.def +++ b/tools/singularity/centos7.def @@ -6,13 +6,17 @@ From: centos:7 yum -y update yum -y install vim-enhanced \ ccache gcc-c++ gcc-gfortran clang gdb valgrind-openmpi \ - make cmake cmake3 ninja-build patch which file git \ + make cmake cmake3 ninja-build patch which file git Lmod \ libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel \ python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant %environment LC_ALL=C export LC_ALL + unset LOADEDMODULES + . /etc/profile.d/z00_lmod.sh + module purge + module load mpi %labels Author akohlmey diff --git a/tools/singularity/centos8.def b/tools/singularity/centos8.def index 77a8964abb..fff96c5c4a 100644 --- a/tools/singularity/centos8.def +++ b/tools/singularity/centos8.def @@ -19,6 +19,10 @@ From: centos:8 %environment LC_ALL=C export LC_ALL + unset LOADEDMODULES + . /etc/profile.d/modules.sh + module purge + module load mpi %labels Author akohlmey diff --git a/tools/singularity/fedora30_mingw.def b/tools/singularity/fedora30_mingw.def index 2df658676c..ef83d8f0a7 100644 --- a/tools/singularity/fedora30_mingw.def +++ b/tools/singularity/fedora30_mingw.def @@ -36,6 +36,12 @@ From: fedora:30 %environment LC_ALL=C export LC_ALL + # we need to reset any module variables + # inherited from the host. + unset LOADEDMODULES + source /etc/profile.d/modules.sh + module purge + module load mpi %labels Author akohlmey diff --git a/tools/singularity/fedora32_mingw.def b/tools/singularity/fedora32_mingw.def new file mode 100644 index 0000000000..43d5659a19 --- /dev/null +++ b/tools/singularity/fedora32_mingw.def @@ -0,0 +1,47 @@ +BootStrap: docker +From: fedora:32 + +%post + dnf -y update + dnf -y install vim-enhanced git file make cmake patch which file Lmod \ + ninja-build clang libomp-devel libubsan libasan libtsan \ + dos2unix findutils rsync python-devel libjpeg-devel libpng-devel \ + ccache gcc-c++ gcc-gfortran gdb valgrind eigen3-devel openblas-devel \ + openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel \ + mingw-filesystem-base mingw32-nsis mingw-binutils-generic \ + mingw32-filesystem mingw32-pkg-config \ + mingw64-filesystem mingw64-pkg-config \ + mingw32-crt mingw32-headers mingw32-binutils \ + mingw64-crt mingw64-headers mingw64-binutils \ + mingw32-cpp mingw32-gcc mingw32-gcc-gfortran mingw32-gcc-c++ \ + mingw64-cpp mingw64-gcc mingw64-gcc-gfortran mingw64-gcc-c++ \ + mingw32-libgomp mingw64-libgomp \ + mingw32-winpthreads mingw64-winpthreads \ + mingw32-winpthreads-static mingw64-winpthreads-static \ + mingw32-eigen3 mingw64-eigen3 \ + mingw32-libjpeg-turbo mingw64-libjpeg-turbo \ + mingw32-libjpeg-turbo-static mingw64-libjpeg-turbo-static \ + mingw32-libpng mingw64-libpng \ + mingw32-libpng-static mingw64-libpng-static \ + mingw32-zlib mingw64-zlib \ + mingw32-zlib-static mingw64-zlib-static \ + mingw32-expat mingw64-expat \ + mingw64-expat-static mingw32-expat-static \ + mingw32-sqlite-static mingw64-sqlite-static \ + enchant python3-virtualenv doxygen \ + texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended \ + texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \ + texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \ + texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \ + texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng + +%environment + LC_ALL=C + export LC_ALL + unset LOADEDMODULES + . /etc/profile.d/modules.sh + module purge + module load mpi + +%labels + Author akohlmey diff --git a/tools/singularity/ubuntu20.04.def b/tools/singularity/ubuntu20.04.def index 4ebc88447d..37c67b9373 100644 --- a/tools/singularity/ubuntu20.04.def +++ b/tools/singularity/ubuntu20.04.def @@ -29,6 +29,7 @@ From: ubuntu:20.04 libjpeg-dev \ liblapack-dev \ libopenblas-dev \ + libomp-dev \ libpng-dev \ libproj-dev \ libvtk6-dev \ @@ -45,7 +46,6 @@ From: ubuntu:20.04 ssh \ texlive \ texlive-latex-recommended \ - texlive-latex-extra \ texlive-pictures \ texlive-publishers \ texlive-science \ -- GitLab From 7b3b77226e3981f4a95b06f34775633e19994b7e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 11 Apr 2020 22:20:35 -0400 Subject: [PATCH 080/235] update build overview --- doc/src/Build.rst | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/doc/src/Build.rst b/doc/src/Build.rst index c96fb0b5b9..441af79009 100644 --- a/doc/src/Build.rst +++ b/doc/src/Build.rst @@ -1,12 +1,14 @@ Build LAMMPS ************ -LAMMPS can be built as an executable or library from source code via -either traditional makefiles (which may require manual editing) -for use with GNU make or gmake, or a build environment generated by CMake -(Unix Makefiles, Xcode, Visual Studio, KDevelop or more). As an -alternative you can download a package with pre-built executables -as described on the :doc:`Install ` doc page. +LAMMPS is built as a library and an executable from source code using +either traditional makefiles for use with GNU make (which may require +manual editing), or using a build environment generated by CMake (Unix +Makefiles, Ninja, Xcode, Visual Studio, KDevelop, CodeBlocks and more). + +As an alternative you can download a package with pre-built executables +or automated build trees as described on the :doc:`Install ` +doc page. .. toctree:: :maxdepth: 1 -- GitLab From 9cf6c72a9ccb3bf816e3b2dcd61b4172de4e267c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Apr 2020 00:36:39 -0400 Subject: [PATCH 081/235] fix spell-checker issues --- doc/src/Build_basics.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 83faf9fc67..99f051e6ff 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -147,9 +147,9 @@ may implement strict OpenMP 4.0 and later semantics, which are incompatible with the OpenMP 3.1 semantics used in LAMMPS for maximal compatibility with compiler versions in use. If compilation with OpenMP enabled fails because of your compiler requiring strict OpenMP 4.0 semantic, you can -change the behvior by adding ``-D LAMMPS_OMP_COMPAT=4`` to the ``LMP_INC`` +change the behavior by adding ``-D LAMMPS_OMP_COMPAT=4`` to the ``LMP_INC`` variable in your makefile, or add it to the command line while configuring -with CMake. CMake will autodetect the suitable setting for the GNU, Clang, +with CMake. CMake will detect the suitable setting for the GNU, Clang, and Intel compilers. ---------- -- GitLab From 17fdf976b07b1eb2769ca7550435c6a839a30c72 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Apr 2020 01:35:41 -0400 Subject: [PATCH 082/235] must force non-interactive setup --- tools/singularity/ubuntu18.04_amd_rocm_cuda.def | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/singularity/ubuntu18.04_amd_rocm_cuda.def b/tools/singularity/ubuntu18.04_amd_rocm_cuda.def index 601969dc8b..3ef7813a20 100644 --- a/tools/singularity/ubuntu18.04_amd_rocm_cuda.def +++ b/tools/singularity/ubuntu18.04_amd_rocm_cuda.def @@ -9,7 +9,7 @@ From: lammps/default/lammps_development:ubuntu18.04_amd_rocm export LIBRARY_PATH=/usr/local/cuda/lib64/stubs %post - + export DEBIAN_FRONTEND=noninteractive wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/cuda-ubuntu1804.pin mv cuda-ubuntu1804.pin /etc/apt/preferences.d/cuda-repository-pin-600 apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/7fa2af80.pub -- GitLab From 5584bd1106c24c65ea18be36dad940968e47188f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Apr 2020 11:03:17 -0400 Subject: [PATCH 083/235] Update traditional make info and synchronize information provided with CMake version --- doc/src/Build_cmake.rst | 20 ++++++--- doc/src/Build_make.rst | 91 +++++++++++++++++++++++++---------------- 2 files changed, 69 insertions(+), 42 deletions(-) diff --git a/doc/src/Build_cmake.rst b/doc/src/Build_cmake.rst index 70a9767f23..82ba093220 100644 --- a/doc/src/Build_cmake.rst +++ b/doc/src/Build_cmake.rst @@ -86,12 +86,20 @@ options and settings will be printed at the end. The ``cmake --build ultimately produce a library ``liblammps.a`` and the LAMMPS executable ``lmp`` inside the ``build`` folder. -If your machine has multiple CPU cores (most do these days), you can -speed this up by compiling sources in parallel with ``make -j N`` (with -N being the maximum number of concurrently executed tasks). Also -installation of the `ccache `_ (= Compiler Cache) -software may speed up repeated compilation significantly, e.g. during code -development. +Compilation can take a long time, since LAMMPS is a large project with +many features. If your machine has multiple CPU cores (most do these +days), you can speed this up by compiling sources in parallel with +``make -j N`` (with N being the maximum number of concurrently executed +tasks). Also installation of the `ccache `_ (= +Compiler Cache) software may speed up repeated compilation even more, +e.g. during code development. + +After the initial build, whenever you edit LAMMPS source files, add +or remove packages, change compiler flags or build options, +you must re-compile and relink the LAMMPS executable with ``cmake --build .``. +If the compilation fails for some reason, try running ``cmake .`` and +then compile again. The included dependency tracking of should insure +that only the necessary subset of files are re-compiled. After compilation, you may optionally install the LAMMPS executable into your system with: diff --git a/doc/src/Build_make.rst b/doc/src/Build_make.rst index 0379a8379a..bc294175e0 100644 --- a/doc/src/Build_make.rst +++ b/doc/src/Build_make.rst @@ -2,10 +2,14 @@ Build LAMMPS with make ====================== Building LAMMPS with traditional makefiles requires that you have a -Makefile."machine" file appropriate for your system in the src/MAKE, -src/MAKE/MACHINES, src/MAKE/OPTIONS, or src/MAKE/MINE directory (see -below). It can include various options for customizing your LAMMPS -build with a number of global compilation options and features. +``Makefile.`` file appropriate for your system in either the +``src/MAKE``, ``src/MAKE/MACHINES``, ``src/MAKE/OPTIONS``, or +``src/MAKE/MINE`` directory (see below). It can include various options +for customizing your LAMMPS build with a number of global compilation +options and features. + +Requirements +^^^^^^^^^^^^ Those makefiles are written for and tested with GNU make and may not be compatible with other make programs. In most cases, if the "make" @@ -16,44 +20,52 @@ with :doc:`CMake `. The makefiles of the traditional make based build process and the scripts they are calling expect a few additional tools to be available and functioning. - * a Bourne shell compatible "Unix" shell program (often this is bash) - * a few shell utilities: ls, mv, ln, rm, grep, sed, tr, cat, touch, diff, dirname - * python (optional, required for "make lib-XXX" in the src folder) + * a working C/C++ compiler toolchain; on Linux these are often the GNU compilers + * a Bourne shell compatible "Unix" shell program (often this is ``bash``) + * a few shell utilities: ``ls``, ``mv``, ``ln``, ``rm``, ``grep``, ``sed``, ``tr``, ``cat``, ``touch``, ``diff``, ``dirname`` + * python (optional, required for ``make lib-`` in the src folder). + python scripts are currently tested with python 2.7 and 3.6. The procedure + for :doc:`building the documentation ` requires python 3. + +Getting started +^^^^^^^^^^^^^^^ -To include LAMMPS packages (i.e. optional commands and styles) you -must enable them first, as discussed on the :doc:`Build package -` doc page. If a packages requires (provided or +To include LAMMPS packages (i.e. optional commands and styles) you must +enable (or "install") them first, as discussed on the :doc:`Build +package ` doc page. If a packages requires (provided or external) libraries, you must configure and build those libraries **before** building LAMMPS itself and especially **before** enabling -such a package with "make yes-". Building :doc:`LAMMPS -with CMake ` can automate much of this for many types of +such a package with ``make yes-``. Building :doc:`LAMMPS with +CMake ` can automate much of this for many types of machines, especially workstations, desktops, and laptops, so we suggest you try it first when building LAMMPS in those cases. The commands below perform a default LAMMPS build, producing the LAMMPS -executable lmp_serial and lmp_mpi in lammps/src: +executable ``lmp_serial`` and ``lmp_mpi`` in ``lammps/src``: .. code-block:: bash - cd lammps/src - make serial # build a serial LAMMPS executable + cd lammps/src # change to main LAMMPS source folder + make serial # build a serial LAMMPS executable using GNU g++ make mpi # build a parallel LAMMPS executable with MPI make # see a variety of make options -This initial compilation can take a long time, since LAMMPS is a large -project with many features. If your machine has multiple CPU cores -(most do these days), using a command like "make -jN mpi" (with N = -the number of available CPU cores) can be much faster. If you plan to -do development on LAMMPS or need to re-compile LAMMPS repeatedly, the -installation of the ccache (= Compiler Cache) software may speed up -compilation even more. +Compilation can take a long time, since LAMMPS is a large project with +many features. If your machine has multiple CPU cores (most do these +days), you can speed this up by compiling sources in parallel with +``make -j N`` (with N being the maximum number of concurrently executed +tasks). Also installation of the `ccache `_ (= +Compiler Cache) software may speed up repeated compilation even more, +e.g. during code development. After the initial build, whenever you edit LAMMPS source files, or add or remove new files to the source directory (e.g. by installing or uninstalling packages), you must re-compile and relink the LAMMPS -executable with the same "make" command. This makefiles dependencies -should insure that only the subset of files that need to be are -re-compiled. +executable with the same ``make `` command. The makefile's +dependency tracking should insure that only the necessary subset of +files are re-compiled. If you change settings in the makefile, you have +to recompile *everything*. To delete all objects you can use ``make +clean-``. .. note:: @@ -65,13 +77,15 @@ re-compiled. correctly detect which parts need to be recompiled after changes were made to the sources. ----------- +Customized builds and alternate makefiles +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -The lammps/src/MAKE tree contains the Makefile.machine files included -in the LAMMPS distribution. Typing "make machine" uses -*Makefile.machine*\ . Thus the "make serial" or "make mpi" lines above -use Makefile.serial and Makefile.mpi, respectively. Other makefiles -are in these directories: +The ``src/MAKE`` directory tree contains the ``Makefile.`` +files included in the LAMMPS distribution. Typing ``make example`` uses +``Makefile.example`` from one of those folders, if available. Thus the +``make serial`` and ``make mpi`` lines above use +``src/MAKE/Makefile.serial`` and ``src/MAKE/Makefile.mpi``, +respectively. Other makefiles are in these directories: .. code-block:: bash @@ -79,11 +93,16 @@ are in these directories: MACHINES # Makefiles for specific machines MINE # customized Makefiles you create (you may need to create this folder) -Typing "make" lists all the available Makefile.machine files. A file -with the same name can appear in multiple folders (not a good idea). -The order the directories are searched is as follows: src/MAKE/MINE, -src/MAKE, src/MAKE/OPTIONS, src/MAKE/MACHINES. This gives preference -to a customized file you put in src/MAKE/MINE. +Simply typing ``make`` lists all the available ``Makefile.`` +files with a single line description toward the end of the output. A +file with the same name can appear in multiple folders (not a good +idea). The order the directories are searched is as follows: +``src/MAKE/MINE``, ``src/MAKE``, ``src/MAKE/OPTIONS``, +``src/MAKE/MACHINES``. This gives preference to a customized file you +put in ``src/MAKE/MINE``. If you create your own custom makefile under +a new name, please edit the first line with the description and machine +name, so you will not confuse yourself, when looking at the machine +summary. Makefiles you may wish to try include these (some require a package first be installed). Many of these include specific compiler flags -- GitLab From 5bb2449ddb85f57a9a0d451f53b29c54424180af Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Apr 2020 15:34:00 -0400 Subject: [PATCH 084/235] provide info about including debug support in executable and a stack trace debug tutorial --- doc/src/Build_basics.rst | 21 ++ doc/src/Errors.rst | 1 + doc/src/Errors_bugs.rst | 24 +- doc/src/Errors_debug.rst | 237 ++++++++++++++++++++ doc/utils/sphinx-config/false_positives.txt | 2 + 5 files changed, 275 insertions(+), 10 deletions(-) create mode 100644 doc/src/Errors_debug.rst diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 70a95ff8b5..df99c8643d 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -7,6 +7,7 @@ CMake and make: * :ref:`Serial vs parallel build ` * :ref:`Choice of compiler and compile/link options ` * :ref:`Build the LAMMPS executable and library ` +* :ref:`Debug support ` * :ref:`Build the LAMMPS documentation ` * :ref:`Install LAMMPS after a build ` @@ -396,6 +397,26 @@ recommended to ensure the integrity of the system software installation. ---------- +.. _debug: + +Debug support +------------- + +By default the compilation settings will include the *-g* flag which +instructs the compiler to include debug information (e.g. which line of +source code particular instructions correspond to). This can be +extremely useful in case LAMMPS crashes and can help to provide crucial +information in :doc:`tracking down the origin of a crash ` +and possibly help fix a bug in the source code. However, this increases +the storage requirements for object files, libraries, and the executable +3-5 fold. If this is a concern, you can change the compilation settings +(either by editing the machine makefile or setting the compiler flags or +build time when using CMake). If you are only concerned about the +executable being too large, you can use the ``strip`` tool (e.g. ``strip +lmp_serial``) to remove the debug information from the file. + +---------- + .. _doc: Build the LAMMPS documentation diff --git a/doc/src/Errors.rst b/doc/src/Errors.rst index 896dfbcbef..48db5f6472 100644 --- a/doc/src/Errors.rst +++ b/doc/src/Errors.rst @@ -12,5 +12,6 @@ additional details for many of them. Errors_common Errors_bugs + Errors_debug Errors_messages Errors_warnings diff --git a/doc/src/Errors_bugs.rst b/doc/src/Errors_bugs.rst index e169b93d81..ff0b155795 100644 --- a/doc/src/Errors_bugs.rst +++ b/doc/src/Errors_bugs.rst @@ -1,7 +1,8 @@ Reporting bugs ============== -If you are confident that you have found a bug in LAMMPS, please follow the steps outlined below: +If you are confident that you have found a bug in LAMMPS, please follow +the steps outlined below: * Check the `New features and bug fixes `_ section of the `LAMMPS WWW site @@ -17,20 +18,22 @@ If you are confident that you have found a bug in LAMMPS, please follow the step * Check the `mailing list archives `_ to see if the issue has been discussed before. -If none of these steps yields any useful information, please file -a new bug report on the `GitHub Issue page `_\ . -The website will offer you to select a suitable template with explanations -and then you should replace those explanations with the information -that you can provide to reproduce your issue. +If none of these steps yields any useful information, please file a new +bug report on the `GitHub Issue page `_. The website will offer +you to select a suitable template with explanations and then you should +replace those explanations with the information that you can provide to +reproduce your issue. The most useful thing you can do to help us verify and fix a bug is to isolate the problem. Run it on the smallest number of atoms and fewest number of processors with the simplest input script that reproduces the -bug. Try to identify what command or combination of commands is -causing the problem and upload the complete input deck as a tar or zip -archive. Please avoid using binary restart files unless the issue requires -it. In the latter case you should also include an input deck to quickly +bug. Try to identify what command or combination of commands is causing +the problem and upload the complete input deck as a tar or zip archive. +Please avoid using binary restart files unless the issue requires it. +In the latter case you should also include an input deck to quickly generate this restart from a data file or a simple additional input. +This input deck can be used with tools like a debugger or `valgrind +`_ to further :doc:`debug the crash `. You may also send an email to the LAMMPS mailing list at "lammps-users at lists.sourceforge.net" describing the problem with the @@ -43,3 +46,4 @@ have looked at it. .. _lws: https://lammps.sandia.gov .. _gip: https://github.com/lammps/issues +.. _valgrind: https://valgrind.org diff --git a/doc/src/Errors_debug.rst b/doc/src/Errors_debug.rst new file mode 100644 index 0000000000..a21099ee18 --- /dev/null +++ b/doc/src/Errors_debug.rst @@ -0,0 +1,237 @@ +Debugging crashes +================= + +If LAMMPS crashes with a "segmentation fault" or a "bus error" or +similar message, then you can use the following two methods to further +narrow down the origin of the issue. This will help the LAMMPS +developers (or yourself) to understand the reason for the crash and +apply a fix (either to the input script or the source code). +This requires that your LAMMPS executable includes the required +:ref:`debug information `. Otherwise it is not possible to +look up the names of functions or variables. + +The following patch will introduce a bug into the code for pair style +:doc:`lj/cut ` when using the ``examples/melt/in.melt`` input. +We use it to show how to identify the origin of a segmentation fault. + +.. code-block:: diff + + --- a/src/pair_lj_cut.cpp + +++ b/src/pair_lj_cut.cpp + @@ -81,6 +81,7 @@ void PairLJCut::compute(int eflag, int vflag) + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + double comx = 0.0; + + inum = list->inum; + ilist = list->ilist; + @@ -134,8 +135,10 @@ void PairLJCut::compute(int eflag, int vflag) + evdwl,0.0,fpair,delx,dely,delz); + } + } + - } + + + comx += atom->rmass[i]*x[i][0]; /* BUG */ + + } + + printf("comx = %g\n",comx); + if (vflag_fdotr) virial_fdotr_compute(); + } + +After recompiling LAMMPS and running the input you should get something like this: + +.. code-block: + + $ ./lmp -in in.melt + LAMMPS (19 Mar 2020) + OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task + Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 + Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 1 by 1 MPI processor grid + Created 4000 atoms + create_atoms CPU = 0.000432253 secs + Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 0.005 + Segmentation fault (core dumped) + + +Using the GDB debugger to get a stack trace +------------------------------------------- + +There are two options to use the GDB debugger for identifying the origin +of the segmentation fault or similar crash. The GDB debugger has many +more features and options, as can be seen for example its `online +documentation `_. + +Run LAMMPS from within the debugger +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Running LAMMPS under the control of the debugger as shown below only +works for a single MPI rank (for debugging a program running in parallel +you usually need a parallel debugger program). A simple way to launch +GDB is to prefix the LAMMPS command line with ``gdb --args`` and then +type the command "run" at the GDB prompt. This will launch the +debugger, load the LAMMPS executable and its debug info, and then run +it. When it reaches the code causing the segmentation fault, it will +stop with a message why it stopped, print the current line of code, and +drop back to the GDB prompt. + +.. code-block:: + + [...] + Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 0.005 + + Program received signal SIGSEGV, Segmentation fault. + 0x00000000006653ab in LAMMPS_NS::PairLJCut::compute (this=0x829740, eflag=1, vflag=) at /home/akohlmey/compile/lammps/src/pair_lj_cut.cpp:139 + 139 comx += atom->rmass[i]*x[i][0]; /* BUG */ + (gdb) + +Now typing the command "where" will show the stack of functions starting from +the current function back to "main()". + +.. code-block:: + + (gdb) where + #0 0x00000000006653ab in LAMMPS_NS::PairLJCut::compute (this=0x829740, eflag=1, vflag=) at /home/akohlmey/compile/lammps/src/pair_lj_cut.cpp:139 + #1 0x00000000004cf0a2 in LAMMPS_NS::Verlet::setup (this=0x7e6c90, flag=1) at /home/akohlmey/compile/lammps/src/verlet.cpp:131 + #2 0x000000000049db42 in LAMMPS_NS::Run::command (this=this@entry=0x7fffffffcca0, narg=narg@entry=1, arg=arg@entry=0x7e8750) + at /home/akohlmey/compile/lammps/src/run.cpp:177 + #3 0x000000000041258a in LAMMPS_NS::Input::command_creator (lmp=, narg=1, arg=0x7e8750) + at /home/akohlmey/compile/lammps/src/input.cpp:878 + #4 0x0000000000410ad3 in LAMMPS_NS::Input::execute_command (this=0x7d1410) at /home/akohlmey/compile/lammps/src/input.cpp:864 + #5 0x00000000004111fb in LAMMPS_NS::Input::file (this=0x7d1410) at /home/akohlmey/compile/lammps/src/input.cpp:229 + #6 0x000000000040933a in main (argc=, argv=) at /home/akohlmey/compile/lammps/src/main.cpp:65 + (gdb) + +You can also print the value of variables and see if there is anything +unexpected. Segmentation faults, for example, commonly happen when a +pointer variable is not assigned and still initialized to NULL. + +.. code-block:: + + (gdb) print x + $1 = (double **) 0x7ffff7ca1010 + (gdb) print i + $2 = 0 + (gdb) print x[0] + $3 = (double *) 0x7ffff6d80010 + (gdb) print x[0][0] + $4 = 0 + (gdb) print x[1][0] + $5 = 0.83979809569125363 + (gdb) print atom->rmass + $6 = (double *) 0x0 + (gdb) + + +Inspect a core dump file with the debugger +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +When an executable crashes with a "core dumped" message, it creates a +file "core" or "core." which contains the information about the +current state. This file may be located in the folder where you ran +LAMMPS or in some hidden folder managed by the systemd daemon. In the +latter case, you need to "extract" the core file with the ``coredumpctl`` +utility to the current folder. Example: ``coredumpctl -o core dump lmp``. +Now you can launch the debugger to load the executable, its debug info +and the core dump and drop you to a prompt like before. + +.. code-block:: + + $ gdb lmp core + Reading symbols from lmp... + [New LWP 1928535] + [Thread debugging using libthread_db enabled] + Using host libthread_db library "/lib64/libthread_db.so.1". + Core was generated by `./lmp -in in.melt'. + Program terminated with signal SIGSEGV, Segmentation fault. + #0 0x00000000006653ab in LAMMPS_NS::PairLJCut::compute (this=0x1b10740, eflag=1, vflag=) + at /home/akohlmey/compile/lammps/src/pair_lj_cut.cpp:139 + 139 comx += atom->rmass[i]*x[i][0]; /* BUG */ + (gdb) + +From here on, you use the same commands as shown before to get a stack +trace and print current values of (pointer) variables. + + +Using valgrind to get a stack trace +----------------------------------- + +The `valgrind `_ suite of tools allows to closely +inspect the behavior of a compiled program by essentially emulating a +CPU and instrumenting the program while running. This slows down +execution quite significantly, but can also report issues that are not +resulting in a crash. The default valgrind tool is a memory checker and +you can use it by prefixing the normal command line with ``valgrind``. +Unlike GDB, this will also work for parallel execution, but it is +recommended to redirect the valgrind output to a file (e.g. with +``--log-file=crash-%p.txt``, the %p will be substituted with the +process ID) so that the messages of the multiple valgrind instances to +the console are not mixed. + +.. code-block:: + + $ valgrind ./lmp -in in.melt + ==1933642== Memcheck, a memory error detector + ==1933642== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. + ==1933642== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info + ==1933642== Command: ./lmp -in in.melt + ==1933642== + LAMMPS (19 Mar 2020) + OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task + Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 + Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 1 by 1 MPI processor grid + Created 4000 atoms + create_atoms CPU = 0.032964 secs + Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 0.005 + ==1933642== Invalid read of size 8 + ==1933642== at 0x6653AB: LAMMPS_NS::PairLJCut::compute(int, int) (pair_lj_cut.cpp:139) + ==1933642== by 0x4CF0A1: LAMMPS_NS::Verlet::setup(int) (verlet.cpp:131) + ==1933642== by 0x49DB41: LAMMPS_NS::Run::command(int, char**) (run.cpp:177) + ==1933642== by 0x412589: void LAMMPS_NS::Input::command_creator(LAMMPS_NS::LAMMPS*, int, char**) (input.cpp:881) + ==1933642== by 0x410AD2: LAMMPS_NS::Input::execute_command() (input.cpp:864) + ==1933642== by 0x4111FA: LAMMPS_NS::Input::file() (input.cpp:229) + ==1933642== by 0x409339: main (main.cpp:65) + ==1933642== Address 0x0 is not stack'd, malloc'd or (recently) free'd + ==1933642== + +As you can see, the stack trace information is similar to that obtained +from GDB. In addition you get a more specific hint about what cause the +segmentation fault, i.e. that it is a NULL pointer dereference. To find +out which pointer exactly was NULL, you need to use the debugger, though. + diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 396c99e2b5..3f2233c108 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -584,6 +584,7 @@ dephasing dequidt Dequidt der +dereference derekt Derjagin Derjaguin @@ -2839,6 +2840,7 @@ Synechococcus sys sysdim Syst +systemd Sz Tabbernor tabinner -- GitLab From 3201213bec8a1084a75668ce9e93fbaf400e1fb0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Apr 2020 16:32:16 -0400 Subject: [PATCH 085/235] remove tabs --- doc/src/Errors_debug.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Errors_debug.rst b/doc/src/Errors_debug.rst index a21099ee18..1e7e678602 100644 --- a/doc/src/Errors_debug.rst +++ b/doc/src/Errors_debug.rst @@ -101,7 +101,7 @@ drop back to the GDB prompt. Program received signal SIGSEGV, Segmentation fault. 0x00000000006653ab in LAMMPS_NS::PairLJCut::compute (this=0x829740, eflag=1, vflag=) at /home/akohlmey/compile/lammps/src/pair_lj_cut.cpp:139 - 139 comx += atom->rmass[i]*x[i][0]; /* BUG */ + 139 comx += atom->rmass[i]*x[i][0]; /* BUG */ (gdb) Now typing the command "where" will show the stack of functions starting from @@ -165,7 +165,7 @@ and the core dump and drop you to a prompt like before. Program terminated with signal SIGSEGV, Segmentation fault. #0 0x00000000006653ab in LAMMPS_NS::PairLJCut::compute (this=0x1b10740, eflag=1, vflag=) at /home/akohlmey/compile/lammps/src/pair_lj_cut.cpp:139 - 139 comx += atom->rmass[i]*x[i][0]; /* BUG */ + 139 comx += atom->rmass[i]*x[i][0]; /* BUG */ (gdb) From here on, you use the same commands as shown before to get a stack -- GitLab From ebf6e23a6755476f273f9dff8f3973bf41c2dc39 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Apr 2020 16:32:40 -0400 Subject: [PATCH 086/235] explain error message when using a non-c++11 compliant compiler. --- doc/src/Build_basics.rst | 36 +++++++++++++++++++++++++++--------- doc/src/Build_make.rst | 4 +++- 2 files changed, 30 insertions(+), 10 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index df99c8643d..6abfa9806a 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -270,17 +270,35 @@ Serial build with GNU gcc (see ``src/MAKE/Makefile.serial``): LINK = g++ LINKFLAGS = -g -O + .. note:: - If you build LAMMPS with any :doc:`accelerator packages ` - included, there may be specific optimization flags that are either - required or recommended to enable required features and to achieve - optimal performance. You need to include these in the CCFLAGS and - LINKFLAGS settings above. For details, see the individual package - doc pages listed on the :doc:`Speed packages ` doc - page. Or examine these files in the src/MAKE/OPTIONS directory. - They correspond to each of the 5 accelerator packages and their - hardware variants: + If compilation stops with a message like the following: + + .. code-block:: + + g++ -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -I../STUBS -c ../main.cpp + In file included from ../pointers.h:24:0, + from ../input.h:17, + from ../main.cpp:16: + ../lmptype.h:34:2: error: #error LAMMPS requires a C++11 (or later) compliant compiler. Enable C++11 compatibility or upgrade the compiler. + + then you have either an unsupported (old) compiler or you have to + turn on C++11 mode. The latter applies to GCC 4.8.x shipped with + RHEL 7.x and CentOS 7.x. For those compilers, you need to add the + ``-std=c++11`` flag. Otherwise, you would have to install a newer + compiler that supports C++11; either as a binary package or through + compiling from source. + +If you build LAMMPS with any :doc:`accelerator packages +` included, there may be specific optimization flags +that are either required or recommended to enable required features and +to achieve optimal performance. You need to include these in the +CCFLAGS and LINKFLAGS settings above. For details, see the individual +package doc pages listed on the :doc:`Speed packages ` +doc page. Or examine these files in the src/MAKE/OPTIONS directory. +They correspond to each of the 5 accelerator packages and their hardware +variants: .. code-block:: bash diff --git a/doc/src/Build_make.rst b/doc/src/Build_make.rst index bc294175e0..af5e319121 100644 --- a/doc/src/Build_make.rst +++ b/doc/src/Build_make.rst @@ -20,7 +20,9 @@ with :doc:`CMake `. The makefiles of the traditional make based build process and the scripts they are calling expect a few additional tools to be available and functioning. - * a working C/C++ compiler toolchain; on Linux these are often the GNU compilers + * a working C/C++ compiler toolchain supporting the C++11 standard; on + Linux these are often the GNU compilers. Some older compilers + require adding flags like ``-std=c++11`` to enable the C++11 mode. * a Bourne shell compatible "Unix" shell program (often this is ``bash``) * a few shell utilities: ``ls``, ``mv``, ``ln``, ``rm``, ``grep``, ``sed``, ``tr``, ``cat``, ``touch``, ``diff``, ``dirname`` * python (optional, required for ``make lib-`` in the src folder). -- GitLab From fbce1a85495dfb4967f392c638818f04c75e9d29 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Apr 2020 21:39:19 -0400 Subject: [PATCH 087/235] write initial part of CMake tutorial --- doc/src/Howto_cmake.rst | 244 +++++++++++++++++++++++++++++++++++++++- 1 file changed, 239 insertions(+), 5 deletions(-) diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index 2e97a92f9f..96ef039ab8 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -1,10 +1,192 @@ Using CMake with LAMMPS tutorial ================================ -Thus a configuration can be quickly modified by directing CMake to the -location of this cache file and then using options that are supposed to -be altered. +The support for building LAMMPS with CMake is a recent addition to +LAMMPS thanks to the efforts of Christoph Junghans (LANL) and Richard +Berger (Temple U). One of the key strengths of CMake is that it is not +tied to a specific platform or build system and thus generate the files +necessary to build and develop for different build systems and on +different platforms. Note, that this applies to the build system itself +not the LAMMPS code. In other words, without additional porting effort, +it is not possible - for example - to compile LAMMPS with Visual C++ on +Windows. The build system output can also include support files +necessary to programm LAMMPS as a project in integrated development +environments (IDE) like Eclipse, Visual Studio, QtCreator, Xcode, +CodeBlocks, Kate and others. + +A second important feature of CMake is, that it can detect and validate +available libraries, optimal settings, available support tools and so +on, so that by default LAMMPS will take advantage of available tools +without requiring to provide the details about how to enable/integrate +them. + +The downside of this approach is, that there is some complexity +associated with running CMake itself and how to achieve desired +customizations and modifications to the LAMMPS configuration and +compilation. And for as long as this facility is relatively new and +not as widely used as the traditional build process, there are chances +that the scripts that CMake processes may have bugs or are missing +options, despite the best efforts to test and verify its functionality. + +This tutorial will show how to manage this through some selected +examples. Please see the chapter about :doc:`building LAMMPS ` +for descriptions of specific flags and options for LAMMPS in general and +for specific packages. + +CMake can be used through either the command-line interface (CLI) +program ``cmake`` (or ``cmake3``), a text mode interactive user +interface (TUI) program ``ccmake`` (or ``ccmake3``), or a graphical user +interface (GUI) program ``cmake-gui``. All of them are portable +software available on all supported platforms and can be used +interchangeably. The minimum supported CMake version is 3.10 (3.12 or +later is recommended). + + +Prerequisites +------------- + +This tutorial assumes that you are operating in a command-line environment +using a shell like Bash. + +- Linux: any Terminal window will work +- MacOS X: launch the Terminal application. +- Windows 10: install and run the :doc:`Windows subsystem for Linux ` + +We also assume that you have downloaded and unpacked a recent LAMMPS source code package +or used Git to create a clone of the LAMMPS sources on your compilation machine. + +You should change into the top level directory of the LAMMPS source tree all +paths mentioned in the tutorial are relative to that. Immediately after downloading +it should look like this: +.. code-block:: bash + + $ ls + bench doc lib potentials README tools + cmake examples LICENSE python src + +Build directory versus source directory +--------------------------------------- + +When using CMake the build procedure is separated into multiple distinct phases: + + #. **Configuration:** detect or define which features and settings + should be enable and used and how LAMMPS should be compiled + #. **Compilation:** generate and compile all necessary source files + and build libraries and executables. + #. **Installation:** copy selected files from the compilation into + your file system, so they can be used without having to keep the + source and build tree around. + +The configuration and compilation of LAMMPS has to happen in a dedicated +*build directory* which must be different from the source directory. +Also the source directory (``src``) must remain pristine, so it is not +allowed to "install" packages using the traditional make process and +after an compilation attempt all created source files must be removed. +This can be achieved with ``make no-all purge``. + +You can pick **any** folder outside the source tree. We recommend to +create a folder ``build`` in the top-level directory, or multiple +folders in case you want to compile LAMMPS in different configurations +(``build-parallel``, ``build-serial``) or with different compilers +(``build-gnu``, ``build-clang``, ``build-intel``) and so on. + + +Running CMake +------------- + +CLI version +^^^^^^^^^^^ + +In the (empty) ``build`` directory, we now run the command ``cmake +../cmake``, which will start the configuration phase and you will see +the progress of the configuration printed to the screen followed by a +summary of the enabled features, options and compiler settings. A typical +summary screen will look like this: + +.. code-block:: + + $ cmake ../cmake/ + -- The CXX compiler identification is GNU 8.2.0 + -- Check for working CXX compiler: /opt/tools/gcc-8.2.0/bin/c++ + -- Check for working CXX compiler: /opt/tools/gcc-8.2.0/bin/c++ - works + -- Detecting CXX compiler ABI info + -- Detecting CXX compiler ABI info - done + -- Detecting CXX compile features + -- Detecting CXX compile features - done + -- Found Git: /usr/bin/git (found version "2.25.2") + -- Running check for auto-generated files from make-based build system + -- Found MPI_CXX: /usr/lib64/mpich/lib/libmpicxx.so (found version "3.1") + -- Found MPI: TRUE (found version "3.1") + -- Looking for C++ include omp.h + -- Looking for C++ include omp.h - found + -- Found OpenMP_CXX: -fopenmp (found version "4.5") + -- Found OpenMP: TRUE (found version "4.5") + -- Found JPEG: /usr/lib64/libjpeg.so (found version "62") + -- Found PNG: /usr/lib64/libpng.so (found version "1.6.37") + -- Found ZLIB: /usr/lib64/libz.so (found version "1.2.11") + -- Found GZIP: /usr/bin/gzip + -- Found FFMPEG: /usr/bin/ffmpeg + -- Performing Test COMPILER_SUPPORTS-ffast-math + -- Performing Test COMPILER_SUPPORTS-ffast-math - Success + -- Performing Test COMPILER_SUPPORTS-march=native + -- Performing Test COMPILER_SUPPORTS-march=native - Success + -- Looking for C++ include cmath + -- Looking for C++ include cmath - found + -- Generating style_angle.h... + [...] + -- Generating lmpinstalledpkgs.h... + -- The following tools and libraries have been found and configured: + * Git + * MPI + * OpenMP + * JPEG + * PNG + * ZLIB + + -- <<< Build configuration >>> + Build type: RelWithDebInfo + Install path: /home/akohlmey/.local + Generator: Unix Makefiles using /usr/bin/gmake + -- <<< Compilers and Flags: >>> + -- C++ Compiler: /opt/tools/gcc-8.2.0/bin/c++ + Type: GNU + Version: 8.2.0 + C++ Flags: -O2 -g -DNDEBUG + Defines: LAMMPS_SMALLBIG;LAMMPS_MEMALIGN=64;LAMMPS_JPEG;LAMMPS_PNG;LAMMPS_GZIP;LAMMPS_FFMPEG + Options: -ffast-math;-march=native + -- <<< Linker flags: >>> + -- Executable name: lmp + -- Static library flags: + -- <<< MPI flags >>> + -- MPI includes: /usr/include/mpich-x86_64 + -- MPI libraries: /usr/lib64/mpich/lib/libmpicxx.so;/usr/lib64/mpich/lib/libmpi.so; + -- Configuring done + -- Generating done + -- Build files have been written to: /home/akohlmey/compile/lammps/build + +The ``cmake`` command has one mandatory argument, and that is a folder +with either the file ``CMakeLists.txt`` or ``CMakeCache.txt``. The +``CMakeCache.txt`` file is created during the CMake configuration run +and contains all active settings, thus after a first run of CMake +all future runs in the build folder can use the folder ``.`` and CMake +will know where to find the CMake scripts and reload the settings +from the previous step. This means, that one can modify an existing +configuration by re-running CMake, but only needs to provide flags +indicating the desired change, everything else will be retained. One +can also mix compilation and configuration, i.e. start with a minimal +configuration and then, if needed, enable additional features and +recompile. + +The steps above **will NOT compile the code**\ . The compilation can be +started in a portable fashion with ``cmake --build .``, or you use the +selected built tool, e.g. ``make``. + +TUI version +^^^^^^^^^^^ + +For the text mode UI CMake program the basical principle is the same. +You start the command ``ccmake ../cmake`` in the ``build`` folder. .. list-table:: @@ -26,6 +208,32 @@ be altered. Options screen of ``ccmake`` + +This will show you the initial screen (left image) with the empty +configuration cache. Now you type the 'c' key to run the configuration +step. That will do a first configuration run and show the summary +(center image). You exit the summary screen with 'e' and see now the +main screen with detected options and settings. You can now make changes +by moving and down with the arrow keys of the keyboard and modify +entries. For on/off settings, the enter key will toggle the state. +For others, hitting enter will allow you to modify the value and +you commit the change by hitting the enter key again or cancel using +the escape key. All "new" settings will be marked with a star '\*' +and for as long as one setting is marked like this, you have to +re-run the configuration by hitting the 'c' key again, sometimes +multiple times unless the TUI shows the word "generate" next to the +letter 'g' and by hitting the 'g' key the build files will be written +to the folder and the TUI exits. You can quit without generating +build files by hitting 'q'. + +GUI version +^^^^^^^^^^^ + +For the graphical CMake program the steps are similar to the TUI +version. You can type the command ``cmake-gui ../cmake`` in the +``build`` folder. In this case the path to the CMake script folder is +not required, it can also be entered from the GUI. + .. list-table:: * - .. figure:: JPG/cmake-gui-initial.png @@ -46,8 +254,34 @@ be altered. Options screen of ``cmake-gui`` -You must have CMake version 3.10 or later on your system to build -LAMMPS. Installation instructions for CMake are below. +Again, you start with an empty configuration cache (left image) and need +to start the configuration step. For the very first configuration in a +folder, you will have a popup dialog (center image) asking to select the +desired build tool and some configuration settings (stick with the +default) and then you get the option screen with all new settings +highlighted in red. You can modify them (or not) and click on the +"configure" button again until satisfied and click on the "generate" +button to write out the build files. You can exit the GUI from the +"File" menu or hit "ctrl-q". + + +Setting options +--------------- + + + + +Using presets +------------- + +Since LAMMPS has a lot of optional features specifying them all +on the command line, or - when selecting a different compiler toolchain - +multiple options have to be changed + + +Choosing generators +------------------- + After the initial build, if you edit LAMMPS source files, or add your own new files to the source directory, you can just re-type make from -- GitLab From 8fabd79440a171f2fabfd99e477b030e19cc761d Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 13 Apr 2020 07:53:27 -0600 Subject: [PATCH 088/235] Commit JT 041320 - corrected pair/spin to recover tests --- src/SPIN/compute_spin.cpp | 4 ++-- src/SPIN/pair_spin.cpp | 5 +++++ src/SPIN/pair_spin_dipole_cut.cpp | 9 +-------- src/SPIN/pair_spin_dipole_long.cpp | 9 +-------- src/SPIN/pair_spin_dmi.cpp | 9 +-------- src/SPIN/pair_spin_exchange.cpp | 9 +-------- src/SPIN/pair_spin_magelec.cpp | 9 +-------- src/SPIN/pair_spin_neel.cpp | 9 +-------- 8 files changed, 13 insertions(+), 50 deletions(-) diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index a7f5d01f44..b9833a8c91 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -217,8 +217,8 @@ void ComputeSpin::compute_vector() magtot[2] *= scale; magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); spintemperature = hbar*tempnumtot; - // spintemperature /= (2.0*kb*tempdenomtot); - spintemperature /= (kb*tempdenomtot); + spintemperature /= (2.0*kb*tempdenomtot); + // spintemperature /= (kb*tempdenomtot); vector[0] = magtot[0]; vector[1] = magtot[1]; diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index 04f10ae425..d52a52ad0c 100644 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -87,6 +87,11 @@ void PairSpin::init_style() if (!have_fix && (comm->me == 0)) error->warning(FLERR,"Using spin pair style without nve/spin or neb/spin"); + // check if newton pair is on + + if ((force->newton_pair == 0) && (comm->me == 0)) + error->all(FLERR,"Pair style spin requires newton pair on"); + // need a full neighbor list int irequest = neighbor->request(this,instance_me); diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index 775d61236f..8851728721 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -252,17 +252,10 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; - f[j][2] -= fi[2]; - } - if (eflag) { if (rsq <= local_cut2) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - // evdwl *= 0.5*hbar; - evdwl *= hbar; + evdwl *= 0.5*hbar; emag[i] += evdwl; } } else evdwl = 0.0; diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index eccd85bbfb..2cce3acd72 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -296,17 +296,10 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; - f[j][2] -= fi[2]; - } - if (eflag) { if (rsq <= local_cut2) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - // evdwl *= 0.5*hbar; - evdwl *= hbar; + evdwl *= 0.5*hbar; emag[i] += evdwl; } } else evdwl = 0.0; diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 6dcb7e73a1..67d4024028 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -259,16 +259,9 @@ void PairSpinDmi::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; - f[j][2] -= fi[2]; - } - if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - // evdwl *= 0.5*hbar; - evdwl *= hbar; + evdwl *= 0.5*hbar; emag[i] += evdwl; } else evdwl = 0.0; diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index b314245615..49368fcc93 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -243,16 +243,9 @@ void PairSpinExchange::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; - f[j][2] -= fi[2]; - } - if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - // evdwl *= 0.5*hbar; - evdwl *= hbar; + evdwl *= 0.5*hbar; emag[i] += evdwl; } else evdwl = 0.0; diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index 2ecb3da75e..fc7e75a427 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -252,16 +252,9 @@ void PairSpinMagelec::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; - f[j][2] -= fi[2]; - } - if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - // evdwl *= 0.5*hbar; - evdwl *= hbar; + evdwl *= 0.5*hbar; emag[i] += evdwl; } else evdwl = 0.0; diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 5b64d59fa3..7133606f91 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -261,16 +261,9 @@ void PairSpinNeel::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; - f[j][2] -= fi[2]; - } - if (eflag) { evdwl = compute_neel_energy(i,j,rsq,eij,spi,spj); - // evdwl *= 0.5*hbar; - evdwl *= hbar; + evdwl *= 0.5*hbar; emag[i] += evdwl; } else evdwl = 0.0; -- GitLab From 38343f3c03385c3ea4a89504e738d70f44afa821 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 13 Apr 2020 08:05:06 -0600 Subject: [PATCH 089/235] C2 JT 041320 - removing a commented line --- src/SPIN/compute_spin.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index b9833a8c91..fc1b582f43 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -218,7 +218,6 @@ void ComputeSpin::compute_vector() magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); spintemperature = hbar*tempnumtot; spintemperature /= (2.0*kb*tempdenomtot); - // spintemperature /= (kb*tempdenomtot); vector[0] = magtot[0]; vector[1] = magtot[1]; -- GitLab From f159c57f08acac94cb263a61edfd99f8db0ce174 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 13 Apr 2020 08:15:59 -0600 Subject: [PATCH 090/235] Adding square roots to inf norm instances in min.cpp --- src/min.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/min.cpp b/src/min.cpp index 11d2812804..4c20fdbf04 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -341,7 +341,7 @@ void Min::setup(int flag) einitial = ecurrent; fnorm2_init = sqrt(fnorm_sqr()); - fnorminf_init = fnorm_inf(); + fnorminf_init = sqrt(fnorm_inf()); } /* ---------------------------------------------------------------------- @@ -422,7 +422,7 @@ void Min::setup_minimal(int flag) einitial = ecurrent; fnorm2_init = sqrt(fnorm_sqr()); - fnorminf_init = fnorm_inf(); + fnorminf_init = sqrt(fnorm_inf()); } /* ---------------------------------------------------------------------- @@ -477,7 +477,7 @@ void Min::cleanup() efinal = ecurrent; fnorm2_final = sqrt(fnorm_sqr()); - fnorminf_final = fnorm_inf(); + fnorminf_final = sqrt(fnorm_inf()); // reset reneighboring criteria -- GitLab From 29f9ca4b546d2fe80667837eb4ad89971d7366e1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 07:22:37 -0400 Subject: [PATCH 091/235] use list-table and figure to have side-by-side images --- doc/src/Howto_cmake.rst | 1 - doc/src/balance.rst | 38 ++++++++++++++++++++---------------- doc/src/fix_balance.rst | 43 ++++++++++++++++++++--------------------- 3 files changed, 42 insertions(+), 40 deletions(-) diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index 96ef039ab8..adeaf35114 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -208,7 +208,6 @@ You start the command ``ccmake ../cmake`` in the ``build`` folder. Options screen of ``ccmake`` - This will show you the initial screen (left image) with the empty configuration cache. Now you type the 'c' key to run the configuration step. That will do a first configuration run and show the summary diff --git a/doc/src/balance.rst b/doc/src/balance.rst index 5e631fdd27..5873724924 100644 --- a/doc/src/balance.rst +++ b/doc/src/balance.rst @@ -175,23 +175,27 @@ a logical 3d grid of processors. They operate by changing the cutting planes (or lines) between processors in 3d (or 2d), to adjust the volume (area in 2d) assigned to each processor, as in the following 2d diagram where processor sub-domains are shown and particles are -colored by the processor that owns them. The leftmost diagram is the -default partitioning of the simulation box across processors (one -sub-box for each of 16 processors); the middle diagram is after a -"grid" method has been applied. - -.. image:: JPG/balance_uniform_small.jpg - :target: JPG/balance_uniform.jpg -.. image:: JPG/balance_nonuniform_small.jpg - :target: JPG/balance_nonuniform.jpg -.. image:: JPG/balance_rcb_small.jpg - :target: JPG/balance_rcb.jpg - -The *rcb* style is a "tiling" method which does not produce a logical -3d grid of processors. Rather it tiles the simulation domain with -rectangular sub-boxes of varying size and shape in an irregular -fashion so as to have equal numbers of particles (or weight) in each -sub-box, as in the rightmost diagram above. +colored by the processor that owns them. + +.. list-table:: + + * - .. figure:: JPG/balance_uniform_small.jpg + :target: JPG/balance_uniform.jpg + + - .. figure:: JPG/balance_nonuniform_small.jpg + :target: JPG/balance_nonuniform.jpg + + - .. figure:: JPG/balance_rcb_small.jpg + :target: JPG/balance_rcb.jpg + +The leftmost diagram is the default partitioning of the simulation box +across processors (one sub-box for each of 16 processors); the middle +diagram is after a "grid" method has been applied. The *rcb* style is a +"tiling" method which does not produce a logical 3d grid of processors. +Rather it tiles the simulation domain with rectangular sub-boxes of +varying size and shape in an irregular fashion so as to have equal +numbers of particles (or weight) in each sub-box, as in the rightmost +diagram above. The "grid" methods can be used with either of the :doc:`comm_style ` command options, *brick* or *tiled*\ . The diff --git a/doc/src/fix_balance.rst b/doc/src/fix_balance.rst index 13fdf6b1c7..b92644fcd9 100644 --- a/doc/src/fix_balance.rst +++ b/doc/src/fix_balance.rst @@ -154,28 +154,27 @@ of processors. It operates by changing the cutting planes (or lines) between processors in 3d (or 2d), to adjust the volume (area in 2d) assigned to each processor, as in the following 2d diagram where processor sub-domains are shown and atoms are colored by the processor -that owns them. The leftmost diagram is the default partitioning of -the simulation box across processors (one sub-box for each of 16 -processors); the middle diagram is after a "grid" method has been -applied. - -.. |bal_uni| image:: JPG/balance_uniform_small.jpg - :target: JPG/balance_uniform.jpg - :width: 31% -.. |bal_non| image:: JPG/balance_nonuniform_small.jpg - :target: JPG/balance_nonuniform.jpg - :width: 31% -.. |bal_rcb| image:: JPG/balance_rcb_small.jpg - :target: JPG/balance_rcb.jpg - :width: 31% - -|bal_uni| |bal_non| |bal_rcb| - -The *rcb* style is a "tiling" method which does not produce a logical -3d grid of processors. Rather it tiles the simulation domain with -rectangular sub-boxes of varying size and shape in an irregular -fashion so as to have equal numbers of particles (or weight) in each -sub-box, as in the rightmost diagram above. +that owns them. + +.. list-table:: + + * - .. figure:: JPG/balance_uniform_small.jpg + :target: JPG/balance_uniform.jpg + + - .. figure:: JPG/balance_nonuniform_small.jpg + :target: JPG/balance_nonuniform.jpg + + - .. figure:: JPG/balance_rcb_small.jpg + :target: JPG/balance_rcb.jpg + +The leftmost diagram is the default partitioning of the simulation box +across processors (one sub-box for each of 16 processors); the middle +diagram is after a "grid" method has been applied. The *rcb* style is a +"tiling" method which does not produce a logical 3d grid of processors. +Rather it tiles the simulation domain with rectangular sub-boxes of +varying size and shape in an irregular fashion so as to have equal +numbers of particles (or weight) in each sub-box, as in the rightmost +diagram above. The "grid" methods can be used with either of the :doc:`comm_style ` command options, *brick* or *tiled*\ . The -- GitLab From 03634b12df7bc1fb022392a57061dd09d2179885 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 10:38:09 -0400 Subject: [PATCH 092/235] add missing pair style. Coulombic/Coulombics -> Coulomb for consistency --- doc/src/Commands_pair.rst | 1 + doc/src/pair_style.rst | 87 ++++++++++++++++++++------------------- 2 files changed, 45 insertions(+), 43 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 34b04969f9..b176e22a85 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -131,6 +131,7 @@ OPT. * :doc:`lj/class2/coul/cut (ko) ` * :doc:`lj/class2/coul/cut/soft ` * :doc:`lj/class2/coul/long (gko) ` + * :doc:`lj/class2/coul/long/cs ` * :doc:`lj/class2/coul/long/soft ` * :doc:`lj/class2/soft ` * :doc:`lj/cubic (go) ` diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 5b5e6e6fe8..48dd2dde0f 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -111,41 +111,41 @@ accelerated styles exist. * :doc:`born ` - Born-Mayer-Huggins potential * :doc:`born/coul/dsf ` - Born with damped-shifted-force model * :doc:`born/coul/dsf/cs ` - Born with damped-shifted-force and core/shell model -* :doc:`born/coul/long ` - Born with long-range Coulombics -* :doc:`born/coul/long/cs ` - Born with long-range Coulombics and core/shell -* :doc:`born/coul/msm ` - Born with long-range MSM Coulombics -* :doc:`born/coul/wolf ` - Born with Wolf potential for Coulombics -* :doc:`born/coul/wolf/cs ` - Born with Wolf potential for Coulombics and core/shell model +* :doc:`born/coul/long ` - Born with long-range Coulomb +* :doc:`born/coul/long/cs ` - Born with long-range Coulomb and core/shell +* :doc:`born/coul/msm ` - Born with long-range MSM Coulomb +* :doc:`born/coul/wolf ` - Born with Wolf potential for Coulomb +* :doc:`born/coul/wolf/cs ` - Born with Wolf potential for Coulomb and core/shell model * :doc:`brownian ` - Brownian potential for Fast Lubrication Dynamics * :doc:`brownian/poly ` - Brownian potential for Fast Lubrication Dynamics with polydispersity * :doc:`buck ` - Buckingham potential * :doc:`buck/coul/cut ` - Buckingham with cutoff Coulomb -* :doc:`buck/coul/long ` - Buckingham with long-range Coulombics -* :doc:`buck/coul/long/cs ` - Buckingham with long-range Coulombics and core/shell -* :doc:`buck/coul/msm ` - Buckingham with long-range MSM Coulombics -* :doc:`buck/long/coul/long ` - long-range Buckingham with long-range Coulombics +* :doc:`buck/coul/long ` - Buckingham with long-range Coulomb +* :doc:`buck/coul/long/cs ` - Buckingham with long-range Coulomb and core/shell +* :doc:`buck/coul/msm ` - Buckingham with long-range MSM Coulomb +* :doc:`buck/long/coul/long ` - long-range Buckingham with long-range Coulomb * :doc:`buck/mdf ` - Buckingham with a taper function * :doc:`buck6d/coul/gauss/dsf ` - dispersion-damped Buckingham with damped-shift-force model -* :doc:`buck6d/coul/gauss/long ` - dispersion-damped Buckingham with long-range Coulombics +* :doc:`buck6d/coul/gauss/long ` - dispersion-damped Buckingham with long-range Coulomb * :doc:`colloid ` - integrated colloidal potential * :doc:`comb ` - charge-optimized many-body (COMB) potential * :doc:`comb3 ` - charge-optimized many-body (COMB3) potential * :doc:`cosine/squared ` - Cooke-Kremer-Deserno membrane model potential -* :doc:`coul/cut ` - cutoff Coulombic potential -* :doc:`coul/cut/soft ` - Coulombic potential with a soft core -* :doc:`coul/debye ` - cutoff Coulombic potential with Debye screening +* :doc:`coul/cut ` - cutoff Coulomb potential +* :doc:`coul/cut/soft ` - Coulomb potential with a soft core +* :doc:`coul/debye ` - cutoff Coulomb potential with Debye screening * :doc:`coul/diel ` - Coulomb potential with dielectric permittivity -* :doc:`coul/dsf ` - Coulombics with damped-shifted-force model -* :doc:`coul/long ` - long-range Coulombic potential -* :doc:`coul/long/cs ` - long-range Coulombic potential and core/shell -* :doc:`coul/long/soft ` - long-range Coulombic potential with a soft core -* :doc:`coul/msm ` - long-range MSM Coulombics -* :doc:`coul/slater/cut ` - smeared out Coulombics -* :doc:`coul/slater/long ` - long-range smeared out Coulombics -* :doc:`coul/shield ` - Coulombics for boron nitride for use with :doc:`ilp/graphene/hbn ` potential -* :doc:`coul/streitz ` - Coulombics via Streitz/Mintmire Slater orbitals -* :doc:`coul/wolf ` - Coulombics via Wolf potential -* :doc:`coul/wolf/cs ` - ditto with core/shell adjustments +* :doc:`coul/dsf ` - Coulomb with damped-shifted-force model +* :doc:`coul/long ` - long-range Coulomb potential +* :doc:`coul/long/cs ` - long-range Coulomb potential and core/shell +* :doc:`coul/long/soft ` - long-range Coulomb potential with a soft core +* :doc:`coul/msm ` - long-range MSM Coulomb +* :doc:`coul/slater/cut ` - smeared out Coulomb +* :doc:`coul/slater/long ` - long-range smeared out Coulomb +* :doc:`coul/shield ` - Coulomb for boron nitride for use with :doc:`ilp/graphene/hbn ` potential +* :doc:`coul/streitz ` - Coulomb via Streitz/Mintmire Slater orbitals +* :doc:`coul/wolf ` - Coulomb via Wolf potential +* :doc:`coul/wolf/cs ` - Coulomb via Wolf potential with core/shell adjustments * :doc:`dpd ` - dissipative particle dynamics (DPD) * :doc:`dpd/fdt ` - DPD for constant temperature and pressure * :doc:`dpd/fdt/energy ` - DPD for constant energy and enthalpy @@ -189,44 +189,45 @@ accelerated styles exist. * :doc:`lj/charmm/coul/charmm/implicit ` - CHARMM for implicit solvent * :doc:`lj/charmm/coul/long ` - CHARMM with long-range Coulomb * :doc:`lj/charmm/coul/long/soft ` - CHARMM with long-range Coulomb and a soft core -* :doc:`lj/charmm/coul/msm ` - CHARMM with long-range MSM Coulombics +* :doc:`lj/charmm/coul/msm ` - CHARMM with long-range MSM Coulomb * :doc:`lj/charmmfsw/coul/charmmfsh ` - CHARMM with force switching and shifting -* :doc:`lj/charmmfsw/coul/long ` - CHARMM with force switching and long-rnage Coulombics -* :doc:`lj/class2 ` - COMPASS (class 2) force field with no Coulomb +* :doc:`lj/charmmfsw/coul/long ` - CHARMM with force switching and long-rnage Coulomb +* :doc:`lj/class2 ` - COMPASS (class 2) force field without Coulomb * :doc:`lj/class2/coul/cut ` - COMPASS with cutoff Coulomb * :doc:`lj/class2/coul/cut/soft ` - COMPASS with cutoff Coulomb with a soft core * :doc:`lj/class2/coul/long ` - COMPASS with long-range Coulomb +* :doc:`lj/class2/coul/long/cs ` - COMPASS with long-range Coulomb with core/shell adjustments * :doc:`lj/class2/coul/long/soft ` - COMPASS with long-range Coulomb with a soft core * :doc:`lj/class2/soft ` - COMPASS (class 2) force field with no Coulomb with a soft core * :doc:`lj/cubic ` - LJ with cubic after inflection point -* :doc:`lj/cut ` - cutoff Lennard-Jones potential with no Coulomb +* :doc:`lj/cut ` - cutoff Lennard-Jones potential without Coulomb * :doc:`lj/cut/coul/cut ` - LJ with cutoff Coulomb * :doc:`lj/cut/coul/cut/soft ` - LJ with cutoff Coulomb with a soft core * :doc:`lj/cut/coul/debye ` - LJ with Debye screening added to Coulomb -* :doc:`lj/cut/coul/dsf ` - LJ with Coulombics via damped shifted forces -* :doc:`lj/cut/coul/long ` - LJ with long-range Coulombics -* :doc:`lj/cut/coul/long/cs ` - ditto with core/shell adjustments -* :doc:`lj/cut/coul/long/soft ` - LJ with long-range Coulombics with a soft core -* :doc:`lj/cut/coul/msm ` - LJ with long-range MSM Coulombics -* :doc:`lj/cut/coul/wolf ` - LJ with Coulombics via Wolf potential +* :doc:`lj/cut/coul/dsf ` - LJ with Coulomb via damped shifted forces +* :doc:`lj/cut/coul/long ` - LJ with long-range Coulomb +* :doc:`lj/cut/coul/long/cs ` - LJ with long-range Coulomb with core/shell adjustments +* :doc:`lj/cut/coul/long/soft ` - LJ with long-range Coulomb with a soft core +* :doc:`lj/cut/coul/msm ` - LJ with long-range MSM Coulomb +* :doc:`lj/cut/coul/wolf ` - LJ with Coulomb via Wolf potential * :doc:`lj/cut/dipole/cut ` - point dipoles with cutoff * :doc:`lj/cut/dipole/long ` - point dipoles with long-range Ewald * :doc:`lj/cut/soft ` - LJ with a soft core -* :doc:`lj/cut/thole/long ` - LJ with Coulombics with thole damping +* :doc:`lj/cut/thole/long ` - LJ with Coulomb with thole damping * :doc:`lj/cut/tip4p/cut ` - LJ with cutoff Coulomb for TIP4P water * :doc:`lj/cut/tip4p/long ` - LJ with long-range Coulomb for TIP4P water * :doc:`lj/cut/tip4p/long/soft ` - LJ with cutoff Coulomb for TIP4P water with a soft core * :doc:`lj/expand ` - Lennard-Jones for variable size particles -* :doc:`lj/expand/coul/long ` - Lennard-Jones for variable size particles with long-range Coulombics +* :doc:`lj/expand/coul/long ` - Lennard-Jones for variable size particles with long-range Coulomb * :doc:`lj/gromacs ` - GROMACS-style Lennard-Jones potential -* :doc:`lj/gromacs/coul/gromacs ` - GROMACS-style LJ and Coulombic potential -* :doc:`lj/long/coul/long ` - long-range LJ and long-range Coulombics +* :doc:`lj/gromacs/coul/gromacs ` - GROMACS-style LJ and Coulomb potential +* :doc:`lj/long/coul/long ` - long-range LJ and long-range Coulomb * :doc:`lj/long/dipole/long ` - long-range LJ and long-range point dipoles -* :doc:`lj/long/tip4p/long ` - long-range LJ and long-range Coulombics for TIP4P water +* :doc:`lj/long/tip4p/long ` - long-range LJ and long-range Coulomb for TIP4P water * :doc:`lj/mdf ` - LJ potential with a taper function * :doc:`lj/sdk ` - LJ for SDK coarse-graining -* :doc:`lj/sdk/coul/long ` - LJ for SDK coarse-graining with long-range Coulombics -* :doc:`lj/sdk/coul/msm ` - LJ for SDK coarse-graining with long-range Coulombics via MSM +* :doc:`lj/sdk/coul/long ` - LJ for SDK coarse-graining with long-range Coulomb +* :doc:`lj/sdk/coul/msm ` - LJ for SDK coarse-graining with long-range Coulomb via MSM * :doc:`lj/sf/dipole/sf ` - LJ with dipole interaction with shifted forces * :doc:`lj/smooth ` - smoothed Lennard-Jones potential * :doc:`lj/smooth/linear ` - linear smoothed LJ potential @@ -255,7 +256,7 @@ accelerated styles exist. * :doc:`nb3b/harmonic ` - non-bonded 3-body harmonic potential * :doc:`nm/cut ` - N-M potential * :doc:`nm/cut/coul/cut ` - N-M potential with cutoff Coulomb -* :doc:`nm/cut/coul/long ` - N-M potential with long-range Coulombics +* :doc:`nm/cut/coul/long ` - N-M potential with long-range Coulomb * :doc:`oxdna/coaxstk ` - * :doc:`oxdna/excv ` - * :doc:`oxdna/hbond ` - @@ -315,7 +316,7 @@ accelerated styles exist. * :doc:`tersoff/zbl ` - Tersoff/ZBL 3-body potential * :doc:`thole ` - Coulomb interactions with thole damping * :doc:`tip4p/cut ` - Coulomb for TIP4P water w/out LJ -* :doc:`tip4p/long ` - long-range Coulombics for TIP4P water w/out LJ +* :doc:`tip4p/long ` - long-range Coulomb for TIP4P water w/out LJ * :doc:`tip4p/long/soft ` - * :doc:`tri/lj ` - LJ potential between triangles * :doc:`ufm ` - -- GitLab From 5d2ec73c5d703d8674d5890913cbbb8403d831c1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 11:22:19 -0400 Subject: [PATCH 093/235] re-enable cross-compilation with mingw64 --- lib/colvars/lepton/src/MSVC_erfc.h | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/lib/colvars/lepton/src/MSVC_erfc.h b/lib/colvars/lepton/src/MSVC_erfc.h index c30a8ce542..dba577451d 100644 --- a/lib/colvars/lepton/src/MSVC_erfc.h +++ b/lib/colvars/lepton/src/MSVC_erfc.h @@ -8,9 +8,13 @@ * (VC11 has _MSC_VER=1700). */ -#if defined(_MSC_VER) +#if defined(_MSC_VER) || defined (__MINGW32__) +#if !defined(M_PI) #define M_PI 3.14159265358979323846264338327950288 +#endif +#endif +#if defined(_MSC_VER) #if _MSC_VER <= 1700 // 1700 is VC11, 1800 is VC12 /*************************** * erf.cpp -- GitLab From 6c3bb9f511d0eb2d54f37ebf55de3a417416a53b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 11:34:00 -0400 Subject: [PATCH 094/235] use MY_PI everywhere, not M_PI. --- src/GRANULAR/fix_wall_gran.cpp | 14 +++++++------- src/PERI/pair_peri_eps.cpp | 4 +++- src/USER-INTEL/pair_airebo_intel.cpp | 12 ++++++------ src/USER-MISC/fix_pimd.cpp | 12 +++++++----- src/USER-MISC/fix_rhok.cpp | 8 +++++--- src/USER-QTB/fix_qbmsst.cpp | 6 ++++-- src/USER-QTB/fix_qtb.cpp | 6 ++++-- 7 files changed, 36 insertions(+), 26 deletions(-) diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index c8eec53a1d..e5ed1579ba 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -1134,15 +1134,15 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, t2 = 8*dR*dR2*E*E*E; t3 = 4*dR2*E; sqrt1 = MAX(0, t0*(t1+2*t2)); // in case sqrt(0) < 0 due to precision issues - t4 = cbrt(t1+t2+THREEROOT3*M_PI*sqrt(sqrt1)); + t4 = cbrt(t1+t2+THREEROOT3*MY_PI*sqrt(sqrt1)); t5 = t3/t4 + t4/E; sqrt2 = MAX(0, 2*dR + t5); t6 = sqrt(sqrt2); - sqrt3 = MAX(0, 4*dR - t5 + SIXROOT6*coh*M_PI*R2/(E*t6)); + sqrt3 = MAX(0, 4*dR - t5 + SIXROOT6*coh*MY_PI*R2/(E*t6)); a = INVROOT6*(t6 + sqrt(sqrt3)); a2 = a*a; knfac = normal_coeffs[0]*a; - Fne = knfac*a2/Reff - TWOPI*a2*sqrt(4*coh*E/(M_PI*a)); + Fne = knfac*a2/Reff - TWOPI*a2*sqrt(4*coh*E/(MY_PI*a)); } else { knfac = E; //Hooke a = sqrt(dR); @@ -1192,11 +1192,11 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, vrel = sqrt(vrel); if (normal_model == JKR) { - F_pulloff = 3*M_PI*coh*Reff; + F_pulloff = 3*MY_PI*coh*Reff; Fncrit = fabs(Fne + 2*F_pulloff); } else if (normal_model == DMT) { - F_pulloff = 4*M_PI*coh*Reff; + F_pulloff = 4*MY_PI*coh*Reff; Fncrit = fabs(Fne + 2*F_pulloff); } else{ @@ -1589,8 +1589,8 @@ double FixWallGran::pulloff_distance(double radius) double coh, E, a, dist; coh = normal_coeffs[3]; E = normal_coeffs[0]*THREEQUARTERS; - a = cbrt(9*M_PI*coh*radius/(4*E)); - dist = a*a/radius - 2*sqrt(M_PI*coh*a/E); + a = cbrt(9*MY_PI*coh*radius/(4*E)); + dist = a*a/radius - 2*sqrt(MY_PI*coh*a/E); return dist; } diff --git a/src/PERI/pair_peri_eps.cpp b/src/PERI/pair_peri_eps.cpp index cd2ab3a2d0..ff79320fc3 100644 --- a/src/PERI/pair_peri_eps.cpp +++ b/src/PERI/pair_peri_eps.cpp @@ -30,10 +30,12 @@ #include "neighbor.h" #include "neigh_list.h" #include "memory.h" +#include "math_const.h" #include "error.h" #include "utils.h" using namespace LAMMPS_NS; +using namespace MathConst; /* ---------------------------------------------------------------------- */ @@ -272,7 +274,7 @@ void PairPeriEPS::compute(int eflag, int vflag) double horizon = cut[itype][itype]; double tdnorm = compute_DeviatoricForceStateNorm(i); double pointwiseYieldvalue = 25.0 * yieldStress * - yieldStress / 8 / M_PI / pow(horizon,5); + yieldStress / 8 / MY_PI / pow(horizon,5); double fsurf = (tdnorm * tdnorm)/2 - pointwiseYieldvalue; diff --git a/src/USER-INTEL/pair_airebo_intel.cpp b/src/USER-INTEL/pair_airebo_intel.cpp index e6e8503bb0..c1e4a5374a 100644 --- a/src/USER-INTEL/pair_airebo_intel.cpp +++ b/src/USER-INTEL/pair_airebo_intel.cpp @@ -49,8 +49,10 @@ #include "kspace.h" #include "modify.h" #include "suffix.h" +#include "math_const.h" using namespace LAMMPS_NS; +using namespace MathConst; #ifdef __INTEL_OFFLOAD #pragma offload_attribute(push, target(mic)) @@ -637,8 +639,6 @@ namespace overloaded { compared to original code. ---------------------------------------------------------------------- */ -#define M_PI 3.14159265358979323846 /* pi */ - #define CARBON 0 #define HYDROGEN 1 #define TOL 1.0e-9 @@ -662,8 +662,8 @@ inline flt_t Sp(flt_t r, flt_t lo, flt_t hi, flt_t * del) { if (del) *del = 0; return 0; } else { - t *= static_cast(M_PI); - if (del) *del = static_cast(-0.5 * M_PI) + t *= static_cast(MY_PI); + if (del) *del = static_cast(-0.5 * MY_PI) * overloaded::sin(t) / (hi - lo); return static_cast(0.5) * (1 + overloaded::cos(t)); } @@ -2248,7 +2248,7 @@ static fvec aut_Sp_deriv(fvec r, fvec lo, fvec hi, fvec * d) { fvec c_1 = fvec::set1(1); fvec c_0_5 = fvec::set1(0.5); fvec c_m0_5 = fvec::set1(-0.5); - fvec c_PI = fvec::set1(M_PI); + fvec c_PI = fvec::set1(MY_PI); bvec m_lo = fvec::cmple(r, lo); bvec m_hi = fvec::cmpnlt(r, hi); // nlt == ge bvec m_tr = bvec::kandn(m_lo, ~ m_hi); @@ -2273,7 +2273,7 @@ static fvec aut_Sp_deriv(fvec r, fvec lo, fvec hi, fvec * d) { static fvec aut_mask_Sp(bvec mask, fvec r, fvec lo, fvec hi) { fvec c_1 = fvec::set1(1); fvec c_0_5 = fvec::set1(0.5); - fvec c_PI = fvec::set1(M_PI); + fvec c_PI = fvec::set1(MY_PI); bvec m_lo = fvec::mask_cmple(mask, r, lo); bvec m_hi = fvec::mask_cmpnlt(mask, r, hi); // nlt == ge bvec m_tr = bvec::kandn(m_lo, bvec::kandn(m_hi, mask)); diff --git a/src/USER-MISC/fix_pimd.cpp b/src/USER-MISC/fix_pimd.cpp index 73e1ff434c..c73f802362 100644 --- a/src/USER-MISC/fix_pimd.cpp +++ b/src/USER-MISC/fix_pimd.cpp @@ -32,11 +32,13 @@ #include "atom.h" #include "domain.h" #include "update.h" +#include "math_const.h" #include "memory.h" #include "error.h" using namespace LAMMPS_NS; using namespace FixConst; +using namespace MathConst; enum{PIMD,NMPIMD,CMD}; @@ -165,7 +167,7 @@ void FixPIMD::init() const double Boltzmann = 1.3806488E-23; // SI unit: J/K const double Plank = 6.6260755E-34; // SI unit: m^2 kg / s - double hbar = Plank / ( 2.0 * M_PI ) * sp; + double hbar = Plank / ( 2.0 * MY_PI ) * sp; double beta = 1.0 / ( Boltzmann * input.nh_temp); // - P / ( beta^2 * hbar^2) SI unit: s^-2 @@ -181,7 +183,7 @@ void FixPIMD::init() const double Boltzmann = force->boltz; const double Plank = force->hplanck; - double hbar = Plank / ( 2.0 * M_PI ); + double hbar = Plank / ( 2.0 * MY_PI ); double beta = 1.0 / (Boltzmann * nhc_temp); double _fbond = 1.0 * np / (beta*beta*hbar*hbar) ; @@ -429,7 +431,7 @@ void FixPIMD::nmpimd_init() for(int i=2; i<=np/2; i++) { - lam[2*i-3] = lam[2*i-2] = 2.0 * np * (1.0 - 1.0 *cos(2.0*M_PI*(i-1)/np)); + lam[2*i-3] = lam[2*i-2] = 2.0 * np * (1.0 - 1.0 *cos(2.0*MY_PI*(i-1)/np)); } // Set up eigenvectors for non-degenerated modes @@ -444,8 +446,8 @@ void FixPIMD::nmpimd_init() for(int i=0; i<(np-1)/2; i++) for(int j=0; jinumeric(FLERR,inArgv[4]); n[2] = force->inumeric(FLERR,inArgv[5]); - mK[0] = n[0]*(2*M_PI / (domain->boxhi[0] - domain->boxlo[0])); - mK[1] = n[1]*(2*M_PI / (domain->boxhi[1] - domain->boxlo[1])); - mK[2] = n[2]*(2*M_PI / (domain->boxhi[2] - domain->boxlo[2])); + mK[0] = n[0]*(2*MY_PI / (domain->boxhi[0] - domain->boxlo[0])); + mK[1] = n[1]*(2*MY_PI / (domain->boxhi[1] - domain->boxlo[1])); + mK[2] = n[2]*(2*MY_PI / (domain->boxhi[2] - domain->boxlo[2])); mKappa = force->numeric(FLERR,inArgv[6]); mRhoK0 = force->numeric(FLERR,inArgv[7]); diff --git a/src/USER-QTB/fix_qbmsst.cpp b/src/USER-QTB/fix_qbmsst.cpp index abbf1701b8..72d7f87d46 100644 --- a/src/USER-QTB/fix_qbmsst.cpp +++ b/src/USER-QTB/fix_qbmsst.cpp @@ -32,10 +32,12 @@ #include "memory.h" #include "error.h" #include "kspace.h" +#include "math_const.h" #include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; +using namespace MathConst; /* ---------------------------------------------------------------------- read parameters @@ -538,7 +540,7 @@ void FixQBMSST::initial_integrate(int /*vflag*/) } else { double energy_k= force->hplanck * fabs(f_k); omega_H[k]=sqrt( energy_k * (0.5+1.0/( exp(energy_k/(force->boltz * t_current)) - 1.0 )) ); - omega_H[k]*=alpha*sin((k-N_f)*M_PI/(2*alpha*N_f))/sin((k-N_f)*M_PI/(2*N_f)); + omega_H[k]*=alpha*sin((k-N_f)*MY_PI/(2*alpha*N_f))/sin((k-N_f)*MY_PI/(2*N_f)); } } @@ -547,7 +549,7 @@ void FixQBMSST::initial_integrate(int /*vflag*/) time_H[n] = 0; double t_n=(n-N_f); for (int k = 0; k < 2*N_f; k++) { - double omega_k=(k-N_f)*M_PI/N_f; + double omega_k=(k-N_f)*MY_PI/N_f; time_H[n] += omega_H[k]*(cos(omega_k*t_n)); } time_H[n]/=(2.0*N_f); diff --git a/src/USER-QTB/fix_qtb.cpp b/src/USER-QTB/fix_qtb.cpp index 593ca31006..fa15385859 100644 --- a/src/USER-QTB/fix_qtb.cpp +++ b/src/USER-QTB/fix_qtb.cpp @@ -29,11 +29,13 @@ #include "respa.h" #include "comm.h" #include "random_mars.h" +#include "math_const.h" #include "memory.h" #include "error.h" using namespace LAMMPS_NS; using namespace FixConst; +using namespace MathConst; /* ---------------------------------------------------------------------- read parameters @@ -195,7 +197,7 @@ void FixQTB::init() } else { double energy_k= force->hplanck * fabs(f_k); omega_H[k]=sqrt( energy_k * (0.5+1.0/( exp(energy_k/(force->boltz * t_target)) - 1.0 )) ); - omega_H[k]*=alpha*sin((k-N_f)*M_PI/(2*alpha*N_f))/sin((k-N_f)*M_PI/(2*N_f)); + omega_H[k]*=alpha*sin((k-N_f)*MY_PI/(2*alpha*N_f))/sin((k-N_f)*MY_PI/(2*N_f)); } } @@ -204,7 +206,7 @@ void FixQTB::init() time_H[n] = 0; double t_n=(n-N_f); for (int k = 0; k < 2*N_f; k++) { - double omega_k=(k-N_f)*M_PI/N_f; + double omega_k=(k-N_f)*MY_PI/N_f; time_H[n] += omega_H[k]*(cos(omega_k*t_n)); } time_H[n]/=(2.0*N_f); -- GitLab From 209a3fde7119d7826403a69fef75565ed146cd57 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 11:34:00 -0400 Subject: [PATCH 095/235] use MY_PI everywhere, not M_PI. --- lib/colvars/lepton/src/MSVC_erfc.h | 2 +- src/GRANULAR/fix_wall_gran.cpp | 14 +++++++------- src/PERI/pair_peri_eps.cpp | 4 +++- src/USER-INTEL/pair_airebo_intel.cpp | 12 ++++++------ src/USER-MISC/fix_pimd.cpp | 12 +++++++----- src/USER-MISC/fix_rhok.cpp | 8 +++++--- src/USER-QTB/fix_qbmsst.cpp | 6 ++++-- src/USER-QTB/fix_qtb.cpp | 6 ++++-- 8 files changed, 37 insertions(+), 27 deletions(-) diff --git a/lib/colvars/lepton/src/MSVC_erfc.h b/lib/colvars/lepton/src/MSVC_erfc.h index dba577451d..b1cd87a289 100644 --- a/lib/colvars/lepton/src/MSVC_erfc.h +++ b/lib/colvars/lepton/src/MSVC_erfc.h @@ -8,7 +8,7 @@ * (VC11 has _MSC_VER=1700). */ -#if defined(_MSC_VER) || defined (__MINGW32__) +#if defined(_MSC_VER) || defined(__MINGW32__) #if !defined(M_PI) #define M_PI 3.14159265358979323846264338327950288 #endif diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index c8eec53a1d..e5ed1579ba 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -1134,15 +1134,15 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, t2 = 8*dR*dR2*E*E*E; t3 = 4*dR2*E; sqrt1 = MAX(0, t0*(t1+2*t2)); // in case sqrt(0) < 0 due to precision issues - t4 = cbrt(t1+t2+THREEROOT3*M_PI*sqrt(sqrt1)); + t4 = cbrt(t1+t2+THREEROOT3*MY_PI*sqrt(sqrt1)); t5 = t3/t4 + t4/E; sqrt2 = MAX(0, 2*dR + t5); t6 = sqrt(sqrt2); - sqrt3 = MAX(0, 4*dR - t5 + SIXROOT6*coh*M_PI*R2/(E*t6)); + sqrt3 = MAX(0, 4*dR - t5 + SIXROOT6*coh*MY_PI*R2/(E*t6)); a = INVROOT6*(t6 + sqrt(sqrt3)); a2 = a*a; knfac = normal_coeffs[0]*a; - Fne = knfac*a2/Reff - TWOPI*a2*sqrt(4*coh*E/(M_PI*a)); + Fne = knfac*a2/Reff - TWOPI*a2*sqrt(4*coh*E/(MY_PI*a)); } else { knfac = E; //Hooke a = sqrt(dR); @@ -1192,11 +1192,11 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, vrel = sqrt(vrel); if (normal_model == JKR) { - F_pulloff = 3*M_PI*coh*Reff; + F_pulloff = 3*MY_PI*coh*Reff; Fncrit = fabs(Fne + 2*F_pulloff); } else if (normal_model == DMT) { - F_pulloff = 4*M_PI*coh*Reff; + F_pulloff = 4*MY_PI*coh*Reff; Fncrit = fabs(Fne + 2*F_pulloff); } else{ @@ -1589,8 +1589,8 @@ double FixWallGran::pulloff_distance(double radius) double coh, E, a, dist; coh = normal_coeffs[3]; E = normal_coeffs[0]*THREEQUARTERS; - a = cbrt(9*M_PI*coh*radius/(4*E)); - dist = a*a/radius - 2*sqrt(M_PI*coh*a/E); + a = cbrt(9*MY_PI*coh*radius/(4*E)); + dist = a*a/radius - 2*sqrt(MY_PI*coh*a/E); return dist; } diff --git a/src/PERI/pair_peri_eps.cpp b/src/PERI/pair_peri_eps.cpp index cd2ab3a2d0..ff79320fc3 100644 --- a/src/PERI/pair_peri_eps.cpp +++ b/src/PERI/pair_peri_eps.cpp @@ -30,10 +30,12 @@ #include "neighbor.h" #include "neigh_list.h" #include "memory.h" +#include "math_const.h" #include "error.h" #include "utils.h" using namespace LAMMPS_NS; +using namespace MathConst; /* ---------------------------------------------------------------------- */ @@ -272,7 +274,7 @@ void PairPeriEPS::compute(int eflag, int vflag) double horizon = cut[itype][itype]; double tdnorm = compute_DeviatoricForceStateNorm(i); double pointwiseYieldvalue = 25.0 * yieldStress * - yieldStress / 8 / M_PI / pow(horizon,5); + yieldStress / 8 / MY_PI / pow(horizon,5); double fsurf = (tdnorm * tdnorm)/2 - pointwiseYieldvalue; diff --git a/src/USER-INTEL/pair_airebo_intel.cpp b/src/USER-INTEL/pair_airebo_intel.cpp index e6e8503bb0..c1e4a5374a 100644 --- a/src/USER-INTEL/pair_airebo_intel.cpp +++ b/src/USER-INTEL/pair_airebo_intel.cpp @@ -49,8 +49,10 @@ #include "kspace.h" #include "modify.h" #include "suffix.h" +#include "math_const.h" using namespace LAMMPS_NS; +using namespace MathConst; #ifdef __INTEL_OFFLOAD #pragma offload_attribute(push, target(mic)) @@ -637,8 +639,6 @@ namespace overloaded { compared to original code. ---------------------------------------------------------------------- */ -#define M_PI 3.14159265358979323846 /* pi */ - #define CARBON 0 #define HYDROGEN 1 #define TOL 1.0e-9 @@ -662,8 +662,8 @@ inline flt_t Sp(flt_t r, flt_t lo, flt_t hi, flt_t * del) { if (del) *del = 0; return 0; } else { - t *= static_cast(M_PI); - if (del) *del = static_cast(-0.5 * M_PI) + t *= static_cast(MY_PI); + if (del) *del = static_cast(-0.5 * MY_PI) * overloaded::sin(t) / (hi - lo); return static_cast(0.5) * (1 + overloaded::cos(t)); } @@ -2248,7 +2248,7 @@ static fvec aut_Sp_deriv(fvec r, fvec lo, fvec hi, fvec * d) { fvec c_1 = fvec::set1(1); fvec c_0_5 = fvec::set1(0.5); fvec c_m0_5 = fvec::set1(-0.5); - fvec c_PI = fvec::set1(M_PI); + fvec c_PI = fvec::set1(MY_PI); bvec m_lo = fvec::cmple(r, lo); bvec m_hi = fvec::cmpnlt(r, hi); // nlt == ge bvec m_tr = bvec::kandn(m_lo, ~ m_hi); @@ -2273,7 +2273,7 @@ static fvec aut_Sp_deriv(fvec r, fvec lo, fvec hi, fvec * d) { static fvec aut_mask_Sp(bvec mask, fvec r, fvec lo, fvec hi) { fvec c_1 = fvec::set1(1); fvec c_0_5 = fvec::set1(0.5); - fvec c_PI = fvec::set1(M_PI); + fvec c_PI = fvec::set1(MY_PI); bvec m_lo = fvec::mask_cmple(mask, r, lo); bvec m_hi = fvec::mask_cmpnlt(mask, r, hi); // nlt == ge bvec m_tr = bvec::kandn(m_lo, bvec::kandn(m_hi, mask)); diff --git a/src/USER-MISC/fix_pimd.cpp b/src/USER-MISC/fix_pimd.cpp index 73e1ff434c..c73f802362 100644 --- a/src/USER-MISC/fix_pimd.cpp +++ b/src/USER-MISC/fix_pimd.cpp @@ -32,11 +32,13 @@ #include "atom.h" #include "domain.h" #include "update.h" +#include "math_const.h" #include "memory.h" #include "error.h" using namespace LAMMPS_NS; using namespace FixConst; +using namespace MathConst; enum{PIMD,NMPIMD,CMD}; @@ -165,7 +167,7 @@ void FixPIMD::init() const double Boltzmann = 1.3806488E-23; // SI unit: J/K const double Plank = 6.6260755E-34; // SI unit: m^2 kg / s - double hbar = Plank / ( 2.0 * M_PI ) * sp; + double hbar = Plank / ( 2.0 * MY_PI ) * sp; double beta = 1.0 / ( Boltzmann * input.nh_temp); // - P / ( beta^2 * hbar^2) SI unit: s^-2 @@ -181,7 +183,7 @@ void FixPIMD::init() const double Boltzmann = force->boltz; const double Plank = force->hplanck; - double hbar = Plank / ( 2.0 * M_PI ); + double hbar = Plank / ( 2.0 * MY_PI ); double beta = 1.0 / (Boltzmann * nhc_temp); double _fbond = 1.0 * np / (beta*beta*hbar*hbar) ; @@ -429,7 +431,7 @@ void FixPIMD::nmpimd_init() for(int i=2; i<=np/2; i++) { - lam[2*i-3] = lam[2*i-2] = 2.0 * np * (1.0 - 1.0 *cos(2.0*M_PI*(i-1)/np)); + lam[2*i-3] = lam[2*i-2] = 2.0 * np * (1.0 - 1.0 *cos(2.0*MY_PI*(i-1)/np)); } // Set up eigenvectors for non-degenerated modes @@ -444,8 +446,8 @@ void FixPIMD::nmpimd_init() for(int i=0; i<(np-1)/2; i++) for(int j=0; jinumeric(FLERR,inArgv[4]); n[2] = force->inumeric(FLERR,inArgv[5]); - mK[0] = n[0]*(2*M_PI / (domain->boxhi[0] - domain->boxlo[0])); - mK[1] = n[1]*(2*M_PI / (domain->boxhi[1] - domain->boxlo[1])); - mK[2] = n[2]*(2*M_PI / (domain->boxhi[2] - domain->boxlo[2])); + mK[0] = n[0]*(2*MY_PI / (domain->boxhi[0] - domain->boxlo[0])); + mK[1] = n[1]*(2*MY_PI / (domain->boxhi[1] - domain->boxlo[1])); + mK[2] = n[2]*(2*MY_PI / (domain->boxhi[2] - domain->boxlo[2])); mKappa = force->numeric(FLERR,inArgv[6]); mRhoK0 = force->numeric(FLERR,inArgv[7]); diff --git a/src/USER-QTB/fix_qbmsst.cpp b/src/USER-QTB/fix_qbmsst.cpp index abbf1701b8..72d7f87d46 100644 --- a/src/USER-QTB/fix_qbmsst.cpp +++ b/src/USER-QTB/fix_qbmsst.cpp @@ -32,10 +32,12 @@ #include "memory.h" #include "error.h" #include "kspace.h" +#include "math_const.h" #include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; +using namespace MathConst; /* ---------------------------------------------------------------------- read parameters @@ -538,7 +540,7 @@ void FixQBMSST::initial_integrate(int /*vflag*/) } else { double energy_k= force->hplanck * fabs(f_k); omega_H[k]=sqrt( energy_k * (0.5+1.0/( exp(energy_k/(force->boltz * t_current)) - 1.0 )) ); - omega_H[k]*=alpha*sin((k-N_f)*M_PI/(2*alpha*N_f))/sin((k-N_f)*M_PI/(2*N_f)); + omega_H[k]*=alpha*sin((k-N_f)*MY_PI/(2*alpha*N_f))/sin((k-N_f)*MY_PI/(2*N_f)); } } @@ -547,7 +549,7 @@ void FixQBMSST::initial_integrate(int /*vflag*/) time_H[n] = 0; double t_n=(n-N_f); for (int k = 0; k < 2*N_f; k++) { - double omega_k=(k-N_f)*M_PI/N_f; + double omega_k=(k-N_f)*MY_PI/N_f; time_H[n] += omega_H[k]*(cos(omega_k*t_n)); } time_H[n]/=(2.0*N_f); diff --git a/src/USER-QTB/fix_qtb.cpp b/src/USER-QTB/fix_qtb.cpp index 593ca31006..fa15385859 100644 --- a/src/USER-QTB/fix_qtb.cpp +++ b/src/USER-QTB/fix_qtb.cpp @@ -29,11 +29,13 @@ #include "respa.h" #include "comm.h" #include "random_mars.h" +#include "math_const.h" #include "memory.h" #include "error.h" using namespace LAMMPS_NS; using namespace FixConst; +using namespace MathConst; /* ---------------------------------------------------------------------- read parameters @@ -195,7 +197,7 @@ void FixQTB::init() } else { double energy_k= force->hplanck * fabs(f_k); omega_H[k]=sqrt( energy_k * (0.5+1.0/( exp(energy_k/(force->boltz * t_target)) - 1.0 )) ); - omega_H[k]*=alpha*sin((k-N_f)*M_PI/(2*alpha*N_f))/sin((k-N_f)*M_PI/(2*N_f)); + omega_H[k]*=alpha*sin((k-N_f)*MY_PI/(2*alpha*N_f))/sin((k-N_f)*MY_PI/(2*N_f)); } } @@ -204,7 +206,7 @@ void FixQTB::init() time_H[n] = 0; double t_n=(n-N_f); for (int k = 0; k < 2*N_f; k++) { - double omega_k=(k-N_f)*M_PI/N_f; + double omega_k=(k-N_f)*MY_PI/N_f; time_H[n] += omega_H[k]*(cos(omega_k*t_n)); } time_H[n]/=(2.0*N_f); -- GitLab From 11b069ffe734d024a63485e4b8d58c6a44e1f3c6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 13:38:38 -0400 Subject: [PATCH 096/235] use utils::strmatch() in USER-DPD and KOKKOS for safer style matches --- src/KOKKOS/fix_rx_kokkos.cpp | 3 ++- src/KOKKOS/pair_table_rx_kokkos.cpp | 3 ++- src/USER-DPD/fix_eos_table_rx.cpp | 2 +- src/USER-DPD/fix_rx.cpp | 3 ++- src/USER-DPD/fix_shardlow.cpp | 10 ++++++---- src/USER-DPD/pair_dpd_fdt.cpp | 2 +- src/USER-DPD/pair_dpd_fdt_energy.cpp | 6 +++--- src/USER-DPD/pair_exp6_rx.cpp | 2 +- src/USER-DPD/pair_multi_lucy_rx.cpp | 2 +- src/USER-DPD/pair_table_rx.cpp | 5 +++-- 10 files changed, 22 insertions(+), 16 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 9271cf1b88..2ec3e3a77c 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -27,6 +27,7 @@ #include "comm.h" #include "domain.h" #include "kokkos.h" +#include "utils.h" #include // DBL_EPSILON @@ -128,7 +129,7 @@ void FixRxKokkos::init() bool eos_flag = false; for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"eos/table/rx",3) == 0) eos_flag = true; + if (utils::strmatch(modify->fix[i]->style,"^eos/table/rx")) eos_flag = true; if(!eos_flag) error->all(FLERR,"fix rx requires fix eos/table/rx to be specified"); if (update_kinetics_data) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index d65ea8bf1f..d78a5ee646 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -33,6 +33,7 @@ #include "kokkos_few.h" #include "kokkos.h" #include "modify.h" +#include "utils.h" #include using namespace LAMMPS_NS; @@ -1022,7 +1023,7 @@ void PairTableRXKokkos::coeff(int narg, char **arg) bool rx_flag = false; for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"rx",2) == 0) rx_flag = true; + if (utils::strmatch(modify->fix[i]->style,"^rx")) rx_flag = true; if (!rx_flag) error->all(FLERR,"PairTableRX requires a fix rx command."); int ilo,ihi,jlo,jhi; diff --git a/src/USER-DPD/fix_eos_table_rx.cpp b/src/USER-DPD/fix_eos_table_rx.cpp index 152b58dbb7..3fe2f479bf 100644 --- a/src/USER-DPD/fix_eos_table_rx.cpp +++ b/src/USER-DPD/fix_eos_table_rx.cpp @@ -51,7 +51,7 @@ FixEOStableRX::FixEOStableRX(LAMMPS *lmp, int narg, char **arg) : rx_flag = false; nspecies = 1; for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"rx",2) == 0){ + if (utils::strmatch(modify->fix[i]->style,"^rx")) { rx_flag = true; nspecies = atom->nspecies_dpd; if(nspecies==0) error->all(FLERR,"There are no rx species specified."); diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 03e8ae49a4..46fb17cbfd 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -31,6 +31,7 @@ #include "neigh_request.h" #include "math_special.h" #include "pair_dpd_fdt_energy.h" +#include "utils.h" #include // std::vector<> #include // std::max @@ -256,7 +257,7 @@ void FixRX::post_constructor() bool match; for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"property/atom",13) == 0) + if (utils::strmatch(modify->fix[i]->style,"^property/atom") == 0) error->all(FLERR,"fix rx cannot be combined with fix property/atom"); char **tmpspecies = new char*[maxspecies]; diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index b0efeb634d..18c86976ac 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -54,6 +54,7 @@ #include "pair_dpd_fdt_energy.h" #include "npair_half_bin_newton_ssa.h" #include "citeme.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -155,12 +156,13 @@ void FixShardlow::setup(int /*vflag*/) bool fixShardlow = false; for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"nvt",3) == 0 || strncmp(modify->fix[i]->style,"npt",3) == 0) - error->all(FLERR,"Cannot use constant temperature integration routines with DPD."); + if (strstr(modify->fix[i]->style,"nvt") || strstr(modify->fix[i]->style,"npt") || + strstr(modify->fix[i]->style,"gle") || strstr(modify->fix[i]->style,"gld")) + error->all(FLERR,"Cannot use constant temperature integration routines with USER-DPD."); for (int i = 0; i < modify->nfix; i++){ - if (strncmp(modify->fix[i]->style,"shardlow",3) == 0) fixShardlow = true; - if (strncmp(modify->fix[i]->style,"nve",3) == 0 || (strncmp(modify->fix[i]->style,"nph",3) == 0)){ + if (utils::strmatch(modify->fix[i]->style,"^shardlow")) fixShardlow = true; + if (utils::strmatch(modify->fix[i]->style,"^nve") || utils::strmatch(modify->fix[i]->style,"^nph")){ if(fixShardlow) break; else error->all(FLERR,"The deterministic integrator must follow fix shardlow in the input file."); } diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp index 5b62972d1b..14bbe0b784 100644 --- a/src/USER-DPD/pair_dpd_fdt.cpp +++ b/src/USER-DPD/pair_dpd_fdt.cpp @@ -316,7 +316,7 @@ void PairDPDfdt::init_style() splitFDT_flag = false; neighbor->request(this,instance_me); for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"shardlow", 8) == 0){ + if (utils::strmatch(modify->fix[i]->style,"^shardlow")) { splitFDT_flag = true; } diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 5ea8d2e9e1..455af2f481 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -409,7 +409,7 @@ void PairDPDfdtEnergy::init_style() splitFDT_flag = false; neighbor->request(this,instance_me); for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"shardlow", 8) == 0){ + if (utils::strmatch(modify->fix[i]->style,"^shardlow")) { splitFDT_flag = true; } @@ -420,8 +420,8 @@ void PairDPDfdtEnergy::init_style() bool eos_flag = false; for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"eos",3) == 0) eos_flag = true; - if(!eos_flag) error->all(FLERR,"pair_style dpd/fdt/energy requires an EOS to be specified"); + if (utils::strmatch(modify->fix[i]->style,"^eos")) eos_flag = true; + if(!eos_flag) error->all(FLERR,"pair_style dpd/fdt/energy requires an EOS fix to be specified"); } /* ---------------------------------------------------------------------- diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index 5e23113feb..4aee497b64 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -582,7 +582,7 @@ void PairExp6rx::coeff(int narg, char **arg) bool rx_flag = false; for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"rx",2) == 0) rx_flag = true; + if (utils::strmatch(modify->fix[i]->style,"^rx")) rx_flag = true; if (!rx_flag) error->all(FLERR,"PairExp6rx requires a fix rx command."); if (!allocated) allocate(); diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp index 36ca7e0321..79df11a038 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.cpp +++ b/src/USER-DPD/pair_multi_lucy_rx.cpp @@ -368,7 +368,7 @@ void PairMultiLucyRX::coeff(int narg, char **arg) bool rx_flag = false; for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"rx",2) == 0) rx_flag = true; + if (utils::strmatch(modify->fix[i]->style,"^rx")) rx_flag = true; if (!rx_flag) error->all(FLERR,"PairMultiLucyRX requires a fix rx command."); if (!allocated) allocate(); diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index e767f93367..cf64c17c5e 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -26,6 +26,7 @@ #include "error.h" #include "modify.h" #include "fix.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -303,8 +304,8 @@ void PairTableRX::coeff(int narg, char **arg) bool rx_flag = false; for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"rx",2) == 0) rx_flag = true; - if (!rx_flag) error->all(FLERR,"PairTableRX requires a fix rx command."); + if (utils::strmatch(modify->fix[i]->style,"^rx")) rx_flag = true; + if (!rx_flag) error->all(FLERR,"Pair style table/rx requires a fix rx command."); int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); -- GitLab From e9fdc5e84b8d30738d1c529c3f9d40e1131a43fd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 14:34:23 -0400 Subject: [PATCH 097/235] rework the debug info section to be more readable and make the options more visible --- doc/src/Build_basics.rst | 31 ++++++++++++++++++++----------- 1 file changed, 20 insertions(+), 11 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 62eb902d61..7bb167a3df 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -7,7 +7,7 @@ CMake and make: * :ref:`Serial vs parallel build ` * :ref:`Choice of compiler and compile/link options ` * :ref:`Build the LAMMPS executable and library ` -* :ref:`Debug support ` +* :ref:`Including and removing debug support ` * :ref:`Build the LAMMPS documentation ` * :ref:`Install LAMMPS after a build ` @@ -418,21 +418,30 @@ recommended to ensure the integrity of the system software installation. .. _debug: -Debug support -------------- +Excluding or removing debug support +----------------------------------- By default the compilation settings will include the *-g* flag which instructs the compiler to include debug information (e.g. which line of -source code particular instructions correspond to). This can be +source code a particular instruction correspond to). This can be extremely useful in case LAMMPS crashes and can help to provide crucial information in :doc:`tracking down the origin of a crash ` -and possibly help fix a bug in the source code. However, this increases -the storage requirements for object files, libraries, and the executable -3-5 fold. If this is a concern, you can change the compilation settings -(either by editing the machine makefile or setting the compiler flags or -build time when using CMake). If you are only concerned about the -executable being too large, you can use the ``strip`` tool (e.g. ``strip -lmp_serial``) to remove the debug information from the file. +and help the LAMMPS developers fix bugs in the source code. However, +this increases the storage requirements for object files, libraries, and +the executable 3-5 fold. + +If this is a concern, you can change the compilation settings or remove +the debug information from the LAMMPS executable: + +- **Traditional make**: edit your ``Makefile.`` to remove the + *-g* flag from the ``CCFLAGS`` and ``LINKFLAGS`` definitions +- **CMake**: use ``-D CMAKE_BUILD_TYPE=Release`` or explicitly reset + the applicable compiler flags (best done using the text mode or + graphical user interface). +- **Remove debug info**: If you are only concerned about the executable + being too large, you can use the ``strip`` tool (e.g. ``strip + lmp_serial``) to remove the debug information from the executable file. + Do not strip libraries or object files, as that will render them unusable. ---------- -- GitLab From 6e4d5fd020200c0167a9660e2e7594459c3f94d5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 14:34:39 -0400 Subject: [PATCH 098/235] address spelling and other minor issues --- doc/src/Howto_cmake.rst | 20 +++++++------------- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 8 insertions(+), 13 deletions(-) diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index adeaf35114..5c8a543bb8 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -10,7 +10,7 @@ different platforms. Note, that this applies to the build system itself not the LAMMPS code. In other words, without additional porting effort, it is not possible - for example - to compile LAMMPS with Visual C++ on Windows. The build system output can also include support files -necessary to programm LAMMPS as a project in integrated development +necessary to program LAMMPS as a project in integrated development environments (IDE) like Eclipse, Visual Studio, QtCreator, Xcode, CodeBlocks, Kate and others. @@ -21,17 +21,11 @@ without requiring to provide the details about how to enable/integrate them. The downside of this approach is, that there is some complexity -associated with running CMake itself and how to achieve desired -customizations and modifications to the LAMMPS configuration and -compilation. And for as long as this facility is relatively new and -not as widely used as the traditional build process, there are chances -that the scripts that CMake processes may have bugs or are missing -options, despite the best efforts to test and verify its functionality. - -This tutorial will show how to manage this through some selected -examples. Please see the chapter about :doc:`building LAMMPS ` -for descriptions of specific flags and options for LAMMPS in general and -for specific packages. +associated with running CMake itself and how to customize the building +of LAMMPS. This tutorial will show how to manage this through some +selected examples. Please see the chapter about :doc:`building LAMMPS +` for descriptions of specific flags and options for LAMMPS in +general and for specific packages. CMake can be used through either the command-line interface (CLI) program ``cmake`` (or ``cmake3``), a text mode interactive user @@ -185,7 +179,7 @@ selected built tool, e.g. ``make``. TUI version ^^^^^^^^^^^ -For the text mode UI CMake program the basical principle is the same. +For the text mode UI CMake program the basic principle is the same. You start the command ``ccmake ../cmake`` in the ``build`` folder. .. list-table:: diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 167c72c6c2..c19349f3e6 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -492,6 +492,7 @@ cstdlib cstring cstyle csvr +ctrl Ctypes ctypes cuda -- GitLab From 8962da19ca678946471cc5bb8f274df8b1ee23ca Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 19:34:46 -0400 Subject: [PATCH 099/235] complete cmake howto --- doc/src/Howto_cmake.rst | 295 ++++++++++++++++++------------- doc/src/JPG/cmake-codeblocks.png | Bin 0 -> 132288 bytes 2 files changed, 170 insertions(+), 125 deletions(-) create mode 100644 doc/src/JPG/cmake-codeblocks.png diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index 5c8a543bb8..127b550c5a 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -35,6 +35,9 @@ software available on all supported platforms and can be used interchangeably. The minimum supported CMake version is 3.10 (3.12 or later is recommended). +All details about features and settings for CMake are in the `CMake +online documentation `_. We focus +below on the most important aspects with respect to compiling LAMMPS. Prerequisites ------------- @@ -81,9 +84,12 @@ This can be achieved with ``make no-all purge``. You can pick **any** folder outside the source tree. We recommend to create a folder ``build`` in the top-level directory, or multiple -folders in case you want to compile LAMMPS in different configurations -(``build-parallel``, ``build-serial``) or with different compilers -(``build-gnu``, ``build-clang``, ``build-intel``) and so on. +folders in case you want to have separate builds of LAMMPS with +different options (``build-parallel``, ``build-serial``) or with +different compilers (``build-gnu``, ``build-clang``, ``build-intel``) +and so on. All the auxiliary files created by one build process +(executable, object files, log files, etc) are stored in this directory +or sub-directories within it that CMake creates. Running CMake @@ -249,8 +255,8 @@ not required, it can also be entered from the GUI. Again, you start with an empty configuration cache (left image) and need to start the configuration step. For the very first configuration in a -folder, you will have a popup dialog (center image) asking to select the -desired build tool and some configuration settings (stick with the +folder, you will have a pop-up dialog (center image) asking to select +the desired build tool and some configuration settings (stick with the default) and then you get the option screen with all new settings highlighted in red. You can modify them (or not) and click on the "configure" button again until satisfied and click on the "generate" @@ -261,146 +267,185 @@ button to write out the build files. You can exit the GUI from the Setting options --------------- +Options that enable, disable or modify settings are modified by setting +the value of CMake variables. This is done on the command line with the +*-D* flag in the format ``-D VARIABLE=value``, e.g. ``-D +CMAKE_BUILD_TYPE=Release`` or ``-D BUILD_MPI=on``. There is one quirk: +when used before the CMake directory, there may be a space between the +*-D* flag and the variable, after it must not be. Such CMake variables +can have boolean values (on/off, yes/no, or 1/0 are all valid) or are +strings representing a choice, or a path, or are free format. If the +string would contain whitespace, it must be put in quotes, for example +``-D CMAKE_TUNE_FLAGS="-ftree-vectorize -ffast-math"``. + +CMake variables fall into two categories: 1) common CMake variables that +are used by default for any CMake configuration setup and 2) project +specific variables, i.e. settings that are specific for LAMMPS. +Also CMake variables can be flagged as *advanced*, which means they are +not shown in the text mode or graphical CMake program in the overview +of all settings by default, but only when explicitly requested (by hitting +the 't' key or clicking on the 'Advanced' check-box). + +Some common CMake variables +^^^^^^^^^^^^^^^^^^^^^^^^^^^ +.. list-table:: + :header-rows: 1 + + * - Variable + - Description + * - ``CMAKE_INSTALL_PREFIX`` + - root directory of install location for ``make install`` (default: ``$HOME/.local``) + * - ``CMAKE_BUILD_TYPE`` + - controls compilation options: + one of ``RelWithDebInfo`` (default), ``Release``, ``Debug``, ``MinSizeRel`` + * - ``BUILD_SHARED_LIBS`` + - if set to ``on`` build the LAMMPS library as shared library (default: ``off``) + * - ``CMAKE_MAKE_PROGRAM`` + - name/path of the compilation command (default depends on *-G* option, usually ``make``) + * - ``CMAKE_VERBOSE_MAKEFILE`` + - if set to ``on`` echo commands while executing during build (default: ``off``) + * - ``CMAKE_C_COMPILER`` + - C compiler to be used for compilation (default: system specific, ``gcc`` on Linux) + * - ``CMAKE_CXX_COMPILER`` + - C++ compiler to be used for compilation (default: system specific, ``g++`` on Linux) + * - ``CMAKE_Fortran_COMPILER`` + - Fortran compiler to be used for compilation (default: system specific, ``gfortran`` on Linux) + * - ``CXX_COMPILER_LAUNCHER`` + - tool to launch the C++ compiler, e.g. ``ccache`` or ``distcc`` for faster compilation (default: empty) + +Some common LAMMPS specific variables +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. list-table:: + :header-rows: 1 + + * - Variable + - Description + * - ``BUILD_MPI`` + - build LAMMPS with MPI support (default: ``on`` if a working MPI available, else ``off``) + * - ``BUILD_OMP`` + - build LAMMPS with OpenMP support (default: ``on`` if compiler supports OpenMP fully, else ``off``) + * - ``BUILD_TOOLS`` + - compile some additional executables from the ``tools`` folder (default: ``off``) + * - ``BUILD_DOC`` + - include building the documentation (default: ``off``) + * - ``CMAKE_TUNE_FLAGS`` + - common compiler flags, for optimization or instrumentation (default: compiler specific) + * - ``LAMMPS_MACHINE`` + - when set to ``name`` the LAMMPS executable and library will be called ``lmp_name`` and ``liblammps_name.a`` + * - ``LAMMPS_EXCEPTIONS`` + - when set to ``on`` errors will throw a C++ exception instead of aborting (default: ``off``) + * - ``FFT`` + - select which FFT library to use: ``FFTW3``, ``MKL``, ``KISS`` (default, unless FFTW3 is found) + * - ``FFT_SINGLE`` + - select whether to use single precision FFTs (default: ``off``) + * - ``WITH_JPEG`` + - whether to support JPEG format in :doc:`dump image ` (default: ``on`` if found) + * - ``WITH_PNG`` + - whether to support PNG format in :doc:`dump image ` (default: ``on`` if found) + * - ``WITH_GZIP`` + - whether to support reading and writing compressed files (default: ``on`` if found) + * - ``WITH_FFMPEG`` + - whether to support generating movies with :doc:`dump movie ` (default: ``on`` if found) + +Enabling or disabling LAMMPS packages +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The LAMMPS software is organized into a common core that is always +included and a large number of :doc:`add-on packages ` that +have to be enabled to be included into a LAMMPS executable. Packages +are enabled through setting variables of the kind ``PKG_`` to +``on`` and disabled by setting them to ``off`` (or using ``yes``, +``no``, ``1``, ``0`` correspondingly). ```` has to be replaced by +the name of the package, e.g. ``MOLECULE`` or ``USER-MISC``. Using presets ------------- -Since LAMMPS has a lot of optional features specifying them all -on the command line, or - when selecting a different compiler toolchain - -multiple options have to be changed - - -Choosing generators -------------------- - - -After the initial build, if you edit LAMMPS source files, or add your -own new files to the source directory, you can just re-type make from -your build directory and it will re-compile only the files that have -changed. If you want to change CMake options you can run cmake (or -ccmake or cmake-gui) again from the same build directory and alter -various options; see details below. Or you can remove the entire build -folder, recreate the directory and start over. - -. Further details about features and settings for CMake -are in the `CMake online documentation `_ -For the rest of this manual we will assume that the build environment -is generated for "Unix Makefiles" and thus the ``cmake --build .`` will -call the ``make`` command or you can use it directly. - - - -There are 3 variants of the CMake command itself: a command-line version -(``cmake`` or ``cmake3``), a text mode UI version (``ccmake`` or ``ccmake3``), -and a graphical GUI version (``cmake-gui``). You can use any of them -interchangeably to configure and create the LAMMPS build environment. -On Linux all the versions produce a Makefile as their output by default. -See more details on each below. - -You can specify a variety of options with any of the 3 versions, which -affect how the build is performed and what is included in the LAMMPS -executable. Links to pages explaining all the options are listed on -the :doc:`Build ` doc page. - -You must perform the CMake build system generation and compilation in -a new directory you create. It can be anywhere on your local machine. -In these Build pages we assume that you are building in a directory -called ``lammps/build``. You can perform separate builds independently -with different options, so long as you perform each of them in a -separate directory you create. All the auxiliary files created by one -build process (executable, object files, log files, etc) are stored in -this directory or sub-directories within it that CMake creates. - ----------- - -**Command-line version of CMake**\ : +Since LAMMPS has a lot of optional features and packages, specifying +them all on the command line can be tedious. Or when selecting a +different compiler toolchain, multiple options have to be changed +consistently and that is rather error prone. Or when enabling certain +packages, they require consistent settings to be operated in a +particular mode. For this purpose, we are providing a selection of +"preset files" for CMake in the folder ``cmake/presets``. They +represent a way to pre-load or override the CMake configuration cache by +setting or changing CMake variables. Preset files are loaded using the +*-C* command line flag. You can combine loading multiple preset files or +change some variables later with additional *-D* flags. A few examples: .. code-block:: bash - cmake [options ...] /path/to/lammps/cmake # build from any dir - cmake [options ...] ../cmake # build from lammps/build - cmake3 [options ...] ../cmake # build from lammps/build + cmake -C ../cmake/preset/minimal.cmake -D PKG_MISC=on ../cmake + cmake -C ../cmake/preset/clang.cmake -C ../cmake/preset/most.cmake ../cmake + cmake -C ../cmake/preset/minimal.cmake -D BUILD_MPI=off ../cmake -The cmake command takes one required argument, which is the LAMMPS -cmake directory which contains the CMakeLists.txt file. +The first command will install the packages ``KSPACE``, ``MANYBODY``, +``MOLECULE``, ``RIGID`` and ``MISC``; the first four from the preset +file and the fifth from the explicit variable definition. The second +command will first switch the compiler toolchain to use the Clang +compilers and install a large number of packages that are not depending +on any special external libraries or tools and are not very unusual. +The third command will enable the first four packages like above and +then enforce compiling LAMMPS as a serial program (using the MPI STUBS +library). -The argument can be prefixed or followed by various CMake -command-line options. Several useful ones are: +It is also possible to do this incrementally. .. code-block:: bash - -D CMAKE_INSTALL_PREFIX=path # where to install LAMMPS executable/lib if desired - -D CMAKE_BUILD_TYPE=type # type = RelWithDebInfo (default), Release, MinSizeRel, or Debug - -G output # style of output CMake generates (e.g. "Unix Makefiles" or "Ninja") - -D CMAKE_MAKE_PROGRAM=builder # name of the builder executable (e.g. when using "gmake" instead of "make") - -DVARIABLE=value # setting for a LAMMPS feature to enable - -D VARIABLE=value # ditto, but cannot come after CMakeLists.txt dir - -C path/to/preset/file # load some CMake settings before configuring - -All the LAMMPS-specific -D variables that a LAMMPS build supports are -described on the pages linked to from the :doc:`Build ` doc page. -All of these variable names are upper-case and their values are -lower-case, e.g. -D LAMMPS_SIZES=smallbig. For boolean values, any of -these forms can be used: yes/no, on/off, 1/0. - -On Unix/Linux machines, CMake generates a Makefile by default to -perform the LAMMPS build. Alternate forms of build info can be -generated via the -G switch, e.g. Visual Studio on a Windows machine, -Xcode on MacOS, or KDevelop on Linux. Type ``cmake --help`` to see the -"Generator" styles of output your system supports. - -.. note:: - - When CMake runs, it prints configuration info to the screen. - You should review this to verify all the features you requested were - enabled, including packages. You can also see what compilers and - compile options will be used for the build. Any errors in CMake - variable syntax will also be flagged, e.g. mis-typed variable names or - variable values. - -CMake creates a CMakeCache.txt file when it runs. This stores all the -settings, so that when running CMake again you can use the current -folder '.' instead of the path to the LAMMPS cmake folder as the -required argument to the CMake command. Either way the existing -settings will be inherited unless the CMakeCache.txt file is removed. - -If you later want to change a setting you can rerun cmake in the build -directory with different setting. Please note that some automatically -detected variables will not change their value when you rerun cmake. -In these cases it is usually better to first remove all the -files/directories in the build directory, or start with a fresh build -directory. - ----------- - -**Curses version (terminal-style menu) of CMake**\ : + cmake -C ../cmake/preset/minimal.cmake ../cmake + cmake -D PKG_MISC=on . -.. code-block:: bash +will achieve the same configuration like in the first example above. In +this scenario it is particularly convenient to do the second +configuration step using either the text mode or graphical user +interface (``ccmake`` or ``cmake-gui``). - ccmake ../cmake + +Choosing generators +------------------- -You initiate the configuration and build environment generation steps -separately. For the first you have to type **c**\ , for the second you -have to type **g**\ . You may need to type **c** multiple times, and may be -required to edit some of the entries of CMake configuration variables -in between. Please see the `ccmake manual `_ for -more information. +While CMake usually defaults to creating makefiles to compile software +with the ``make`` program, it supports multiple alternate build tools +(e.g. ``ninja-build`` which tends to be faster and more efficient in +parallelizing builds than ``make``) and can generate project files for +integrated development environments (IDEs) like VisualStudio, Eclipse or +CodeBlocks. This is specific to how the local CMake version was +configured and compiled. The list of available options can be seen at +the end of the output of ``cmake --help``. Example on Fedora 31 this is: ----------- +.. code-block:: -**GUI version of CMake**\ : + Generators + + The following generators are available on this platform (* marks default): + * Unix Makefiles = Generates standard UNIX makefiles. + Green Hills MULTI = Generates Green Hills MULTI files + (experimental, work-in-progress). + Ninja = Generates build.ninja files. + Ninja Multi-Config = Generates build-.ninja files. + Watcom WMake = Generates Watcom WMake makefiles. + CodeBlocks - Ninja = Generates CodeBlocks project files. + CodeBlocks - Unix Makefiles = Generates CodeBlocks project files. + CodeLite - Ninja = Generates CodeLite project files. + CodeLite - Unix Makefiles = Generates CodeLite project files. + Sublime Text 2 - Ninja = Generates Sublime Text 2 project files. + Sublime Text 2 - Unix Makefiles + = Generates Sublime Text 2 project files. + Kate - Ninja = Generates Kate project files. + Kate - Unix Makefiles = Generates Kate project files. + Eclipse CDT4 - Ninja = Generates Eclipse CDT 4.0 project files. + Eclipse CDT4 - Unix Makefiles= Generates Eclipse CDT 4.0 project files. + +Below is a screenshot of using the CodeBlocks IDE with the ninja build tool +after running CMake as follows: .. code-block:: bash - cmake-gui ../cmake - -You initiate the configuration and build environment generation steps -separately. For the first you have to click on the **Configure** button, -for the second you have to click on the **Generate** button. You may -need to click on **Configure** multiple times, and may be required to -edit some of the entries of CMake configuration variables in between. -Please see the `cmake-gui manual `_ -for more information. + cmake -G 'CodeBlocks - Ninja' ../cmake/presets/most.cmake ../cmake/ +.. image:: JPG/cmake-codeblocks.png + :align: center diff --git a/doc/src/JPG/cmake-codeblocks.png b/doc/src/JPG/cmake-codeblocks.png new file mode 100644 index 0000000000000000000000000000000000000000..d0d96fec8c5666fe3eb0721c426a435ea73c8167 GIT binary patch literal 132288 zcmeAS@N?(olHy`uVBq!ia0y~yVDV;PU^e4mVqjosTsUhl0|Ns~x}&cn1H;CC?mvmF z3=9k|C9V-A!TD(=<%vb93=v@pWvNBQnfZAN#(IVZiMm;(xk>qMnHAcuc^L}%X$nRL z1{Q`!hGq&HnRz9tMVYyZn%ZtYxrxQux;MhNFfb@Ec)B=-RNQ(qx4b6g=&uj+i_g7V zmS45$q}psZD^5?37aba0UV?A-Hh2BK<@$Hw_19bPWry!6TmLsoP(W12gV)oeS-|7{ z-aOm%XO;hN_->k=W47DV;lbSZUk}fnW0XEGecnvt^Jj|FEH@-&c^Un24Jq|FkYFIe z!`6H-!NAWTi78dRPSKlBPRghF+5g$o%tRUP)mA&turl(It(?RCB~b1YgGd9j1H-hm 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Mr>mdKI;Vst0Li^1ZU6uP literal 0 HcmV?d00001 -- GitLab From c6fe20d93bb39188b7751280067d2fd2ab82be49 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 20:35:06 -0400 Subject: [PATCH 100/235] remove obsoleted file --- cmake/README.md | 2301 ----------------------------------------------- 1 file changed, 2301 deletions(-) delete mode 100644 cmake/README.md diff --git a/cmake/README.md b/cmake/README.md deleted file mode 100644 index 8d1b3edc2b..0000000000 --- a/cmake/README.md +++ /dev/null @@ -1,2301 +0,0 @@ -# Building LAMMPS using CMake - -LAMMPS recently acquired support for building with CMake thanks to the efforts -of Christoph Junghans (LANL) and Richard Berger (Temple U). One of the key -strengths of CMake is that it can generate the necessary build system files of -your own personal preference. It also enables using common development IDEs such -as Eclipse, Visual Studio, QtCreator, Xcode and many more for LAMMPS -development. - -CMake can both be used as a command-line (CLI) utility `cmake` or through one of -its GUIs. `ccmake` is a text-based ui to configure and build CMake projects. -`cmake-gui` is a graphical frontend for running CMake operations that works on -Linux desktop environments, Windows and MacOS X. - -The following is a tutorial-style introduction in using the CMake system. It -should give you the necessary foundation to understand how to do the most common -tasks, act as a reference and provide examples of typical use cases. - -## Table of Contents - - * [Quick Start for the Impatient](#quick-start-for-the-impatient) - * [Building LAMMPS using cmake](#building-lammps-using-cmake-1) - * [Prerequisites](#prerequisites) - * [Build directory vs. Source Directory](#build-directory-vs-source-directory) - * [Defining and using presets](#defining-and-using-presets) - * [Reference](#reference) - * [Common CMake Configuration Options](#common-cmake-configuration-options) - * [LAMMPS Configuration Options](#lammps-configuration-options) - * [Parallelization and Accelerator Packages](#parallelization-and-accelerator-packages) - * [Default Packages](#default-packages) - * [Other Packages](#other-packages) - * [User Packages](#user-packages) - * [Package-Specific Configuration Options](#package-specific-configuration-options) - * [KSPACE Package](#kspace-package) - * [MKL](#mkl) - * [FFTW3](#fftw3) - * [BLAS](#blas) - * [LAPACK](#lapack) - * [PYTHON Package](#python-package) - * [GPU Package](#gpu-package) - * [MESSAGE Package](#message-package) - * [MSCG Package](#mscg-package) - * [VORONOI Package](#voronoi-package) - * [USER-LATTE Package](#user-latte-package) - * [USER-PLUMED Package](#user-plumed-package) - * [USER-SCAFACOS Package](#user-scafacos-package) - * [USER-SMD Package](#user-smd-package) - * [Optional Features](#optional-features) - * [zlib support](#zlib-support) - * [JPEG support](#jpeg-support) - * [PNG support](#png-support) - * [GZIP support](#gzip-support) - * [FFMPEG support](#ffmpeg-support) - * [Compilers](#compilers) - * [Building with GNU Compilers](#building-with-gnu-compilers) - * [Building with Intel Compilers](#building-with-intel-compilers) - * [Building with LLVM/Clang Compilers](#building-with-llvmclang-compilers) - -## Quick Start for the Impatient -If you want to skip ahead and just run the compilation using `cmake`, please -find a minimal example below. Together with the options reference below, this -should get you started. - -```bash -git clone https://github.com/lammps/lammps.git -mkdir lammps/build -cd lammps/build -cmake [-D OPTION_A=VALUE_A -D OPTION_B=VALUE_B ...] ../cmake -make -``` - -# Building LAMMPS using `cmake` - -## Prerequisites -This tutorial assumes you are running in a command-line environment using a -shell like Bash. - -* Linux: any terminal window will work -* MacOS X: launch the Terminal app -* Windows 10: install and run "Bash on Windows" (aka Ubuntu on Windows) - -Before we start, please download the latest and greatest version of LAMMPS from -GitHub. You can either download it as a tarball or ZIP file, or via git. When -you start with a fresh lammps directory, the contents should look like this: - -```bash -$ ls -bench doc lib potentials README tools -cmake examples LICENSE python src -``` - -## Build directory vs. Source Directory - -By using CMake we separate building LAMMPS into multiple phases: - -1. **Configuration**: define which features we want to enable/disable and how it should be compiled -2. **Compilation**: compile each source file and generate binaries and libraries based on the configuration -3. **Installation** (Optional): finally we can install the generated binaries on our system - -In the GNU Make based build system of LAMMPS, configuration occurs by running -special make targets like `make yes-MOLECULAR`. These targets modify the -**source directory** (`src/`) directory by copying package files and patching -Makefile. In some cases you are force to manually edit Makefiles to add compiler -options and/or correct include directory and library paths. - -These edits and copy operations are no longer necessary when compiling with -CMake. The source directory stays untouched, so you compile LAMMPS in many -different variants using the same source code checkout. It enables true -**out-of-source** builds. - -When using Cmake, you can compile in **any** folder outside of the source -directory. Any working directory you choose becomes a so-called **build -directory**. All configuration files and compilation results are stored in this -folder. We recommend calling it something like `build/`. - -Let's have a look a quick example, where we get the greatest and latest version -of LAMMPS from GitHub via git: -```bash -git clone https://github.com/lammps/lammps.git -``` - -We then create a new `build` folder and make it our current working directory: -``` -mkdir lammps/build -cd lammps/build -``` - -To configure LAMMPS we run `cmake` inside of this folder. However it requires at -least one argument. `cmake` needs to read the LAMMPS `CMakeLists.txt` file to -know what to do. This file is located in the `cmake/` subdirectory of the -lammps checkout. To run `cmake` add the relative or absolute path to the `cmake/` -directory as first argument. - -E.g., if the current working directory is `lammps/build` you can specify the -relative path to `lammps/cmake` as follows: -``` -cmake ../cmake -``` - -You could also specify the absolute path: -``` -cmake /path/to/my/lammps/folder/cmake -``` - -Please note: **This does NOT compile the code!** Running cmake only configures -the next build. It generates the necessary files to compile the code. On -Unix/Linux it defaults to generating Makefiles. You can also choose other output -formats to generate files for Eclipse, Xcode or Visual Studio which are -supported on other platorms. - -To compile LAMMPS once the Makefiles are generated, simply type `make` in the -build directory. - -``` -make -``` -# Defining and using presets - -The CMake build exposes a lot of different options. In the old build system -some of the package selections were possible by using special make target like -`make yes-std` or `make no-lib`. Achieving a similar result with cmake requires -specifying all options manually. This can quickly become a very long command -line that is hard to handle. While these could be stored in a simple script -file, there is another way of defining "presets" to compile LAMMPS in a certain -way. Since the cmake build process - contrary to the conventional build system - -includes the compilation of the bundled libraries into the standard build process, -the grouping of those presets is somewhat different. - -A preset is a regular CMake script file that can use constructs such as -variables, lists and for-loops to manipulate configuration options and create -an [*initial cache*](https://cmake.org/cmake/help/v3.12/manual/cmake.1.html). -Options must be set with the `CACHE` and `FORCE` flag to ensure they are -considered even during a second cmake run. - -Such a file can then be passed to cmake via the `-C` flag. Several examples of -presets can be found in the `cmake/presets` folder. - -```bash -# build LAMMPS with all packages enabled which don't use external libraries and enable GPU package -mkdir build -cd build -cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GPU=on ../cmake -``` - -# Reference - -## Common CMake Configuration Options - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    CMAKE_INSTALL_PREFIXInstall location where LAMMPS files will be copied to. In the Unix/Linux case with Makefiles this controls what `make install` will do. - Default setting is $HOME/.local. -
    CMAKE_BUILD_TYPEControls if debugging symbols are added to the generated binaries -
    -
    RelWithDebInfo (default)
    -
    Release
    -
    Debug
    -
    MinSizeRel
    -
    -
    CMAKE_VERBOSE_MAKEFILEEnable verbose output from Makefile builds (useful for debugging), the same can be achieved by adding `VERBOSE=1` to the `make` call. -
    -
    off (default)
    -
    on
    -
    -
    - - -## LAMMPS Configuration Options - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    LAMMPS_SIZE_LIMITControls the integer sizes used by LAMMPS internally -
    -
    LAMMPS_SMALLBIG (default)
    -
    32bit , 64bit
    -
    LAMMPS_SMALLSMALL
    -
    32bit , 32bit
    -
    LAMMPS_BIGBIG
    -
    64bit , 64bit
    -
    -
    LAMMPS_LONGLONG_TO_LONGWorkaround if your system or MPI version does not recognize long long data types -
    -
    off (default)
    -
    on
    -
    -
    LAMMPS_OMP_COMPATWorkaround for backwards-incompatible changes regarding predetermined sharing modes in OpenMP 4.x. A value of 3 or 4 should be used, reflecting the version of the OpenMP spec that is implemented by the compiler. -
    -
    3 (default except for known OMP 4.0 compilers)
    -
    4
    -
    -
    LAMMPS_MEMALIGNcontrols the alignment of blocks of memory allocated by LAMMPS -
    -
    64 (default)
    -
    -
    LAMMPS_EXCEPTIONScontrols whether LAMMPS dies after an error or throws a C++ exception. This is particularly useful when running through the C library interface, since an error - in LAMMPS then doesn't kill the parent process -
    -
    off (default)
    -
    on
    -
    -
    LAMMPS_MACHINEallows appending a machine suffix to the generated LAMMPS binary -
    -
    *none* (default)
    -
    -
    BUILD_SHARED_LIBScontrol whether to build LAMMPS as a shared-library -
    -
    off (default)
    -
    on
    -
    -
    BUILD_DOCcontrol whether to build LAMMPS documentation -
    -
    off (default)
    -
    on
    -
    -
    BUILD_TOOLScontrol whether to build LAMMPS tools -
    -
    off (default)
    -
    on
    -
    -
    - -## Parallelization and Accelerator Packages - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    BUILD_MPIcontrol whether to build LAMMPS with MPI support. This will look for - `mpicxx` in your path and use this MPI implementation. -
    -
    on (default, if found)
    -
    off
    -
    -
    BUILD_OMPcontrol whether to build LAMMPS with OpenMP support. -
    -
    on (default, if found)
    -
    off
    -
    -
    PKG_OPT - A handful of pair styles which are optimized for improved CPU performance on - single or multiple cores. These include EAM, LJ, CHARMM, and Morse potentials. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-OMP - Hundreds of pair, fix, compute, bond, angle, dihedral, improper, and kspace - styles which are altered to enable threading on many-core CPUs via OpenMP - directives. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-INTEL - Dozens of pair, fix, bond, angle, dihedral, improper, and kspace styles which - are optimized for Intel CPUs and KNLs (Knights Landing). - -
    -
    off (default)
    -
    on
    -
    -
    PKG_GPU - Dozens of pair styles and a version of the PPPM long-range Coulombic solver - optimized for GPUs. All such styles have a “gpu†as a suffix in their style - name. The GPU code can be compiled with either CUDA or OpenCL, however the - OpenCL variants are no longer actively maintained and only the CUDA versions - are regularly tested. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_KOKKOSDozens of atom, pair, bond, angle, dihedral, improper, fix, compute styles adapted to compile using the Kokkos library which can convert them to OpenMP or CUDA code so that they run efficiently on multicore CPUs, KNLs, or GPUs. -
    -
    off (default)
    -
    on
    -
    -
    - -## Default Packages - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    PKG_ASPHEREComputes, time-integration fixes, and pair styles for aspherical particle models including ellipsoids, 2d lines, and 3d triangles. -
    -
    off (default)
    -
    on
    -
    -
    PKG_BODYBody-style particles with internal structure. Computes, time-integration fixes, pair styles, as well as the body styles themselves. -
    -
    off (default)
    -
    on
    -
    -
    PKG_CLASS2Bond, angle, dihedral, improper, and pair styles for the COMPASS CLASS2 molecular force field. -
    -
    off (default)
    -
    on
    -
    -
    PKG_COLLOIDCoarse-grained finite-size colloidal particles. Pair styles and fix wall styles for colloidal interactions. Includes the Fast Lubrication Dynamics (FLD) method for hydrodynamic interactions, which is a simplified approximation to Stokesian dynamics. -
    -
    off (default)
    -
    on
    -
    -
    PKG_COMPRESSCompressed output of dump files via the zlib compression library, using dump styles with a “gz†in their style name. -
    -
    off (default)
    -
    on
    -
    -
    PKG_CORESHELLCompute and pair styles that implement the adiabatic core/shell model for polarizability. The pair styles augment Born, Buckingham, and Lennard-Jones styles with core/shell capabilities. The compute temp/cs command calculates the temperature of a system with core/shell particles. -
    -
    off (default)
    -
    on
    -
    -
    PKG_DIPOLEAn atom style and several pair styles for point dipole models with short-range or long-range interactions. -
    -
    off (default)
    -
    on
    -
    -
    PKG_GRANULARPair styles and fixes for finite-size granular particles, which interact with each other and boundaries via frictional and dissipative potentials. -
    -
    off (default)
    -
    on
    -
    -
    PKG_KSPACEA variety of long-range Coulombic solvers, as well as pair styles which compute the corresponding short-range pairwise Coulombic interactions. These include Ewald, particle-particle particle-mesh (PPPM), and multilevel summation method (MSM) solvers. -
    -
    off (default)
    -
    on
    -
    -
    PKG_MANYBODY - A variety of manybody and bond-order potentials. These include (AI)REBO, BOP, - EAM, EIM, Stillinger-Weber, and Tersoff potentials. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_MC - Several fixes and a pair style that have Monte Carlo (MC) or MC-like - attributes. These include fixes for creating, breaking, and swapping bonds, - for performing atomic swaps, and performing grand-canonical MC (GCMC) in - conjunction with dynamics. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_MISC - A variety of compute, fix, pair, dump styles with specialized capabilities that - don’t align with other packages. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_MOLECULE - A large number of atom, pair, bond, angle, dihedral, improper styles that are - used to model molecular systems with fixed covalent bonds. The pair styles - include the Dreiding (hydrogen-bonding) and CHARMM force fields, and a TIP4P - water model. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_PERI - An atom style, several pair styles which implement different Peridynamics - materials models, and several computes which calculate diagnostics. - Peridynamics is a a particle-based meshless continuum model. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_QEQ - Several fixes for performing charge equilibration (QEq) via different - algorithms. These can be used with pair styles that perform QEq as part of - their formulation. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_REPLICA - A collection of multi-replica methods which can be used when running multiple - LAMMPS simulations (replicas). See Section 6.5 for an overview of how to run - multi-replica simulations in LAMMPS. Methods in the package include nudged - elastic band (NEB), parallel replica dynamics (PRD), temperature accelerated - dynamics (TAD), parallel tempering, and a verlet/split algorithm for - performing long-range Coulombics on one set of processors, and the remainder - of the force field calcalation on another set. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_RIGID - Fixes which enforce rigid constraints on collections of atoms or particles. - This includes SHAKE and RATTLE, as well as varous rigid-body integrators for a - few large bodies or many small bodies. Also several computes which calculate - properties of rigid bodies. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_SHOCK - Fixes for running impact simulations where a shock-wave passes through a - material. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_SPINModel atomic magnetic spins classically, coupled to atoms moving in the usual manner via MD. Various pair, fix, and compute styles. -
    -
    off (default)
    -
    on
    -
    -
    PKG_SNAP - A pair style for the spectral neighbor analysis potential (SNAP). SNAP is - methodology for deriving a highly accurate classical potential fit to a large - archive of quantum mechanical (DFT) data. Also several computes which analyze - attributes of the potential. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_SRD - A pair of fixes which implement the Stochastic Rotation Dynamics (SRD) method - for coarse-graining of a solvent, typically around large colloidal particles. - -
    -
    off (default)
    -
    on
    -
    -
    - -## Other Packages - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    PKG_KIMA pair_style kim command which is a wrapper on the Knowledge Base for Interatomic Models (KIM) repository of interatomic potentials, enabling any of them to be used in LAMMPS simulations. -
    -
    off (default)
    -
    on
    -
    -
    PKG_PYTHONEnable support for Python scripting inside of LAMMPS. -
    -
    off (default)
    -
    on
    -
    -
    PKG_MESSAGECommands to use LAMMPS as either a client or server and couple it to another application. -
    -
    off (default)
    -
    on
    -
    -
    PKG_MSCG - A fix mscg command which can parameterize a Multi-Scale Coarse-Graining (MSCG) - model using the open-source MS-CG library. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_MPIIO - Support for parallel output/input of dump and restart files via the MPIIO library. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_POEMS - A fix that wraps the Parallelizable Open source Efficient Multibody Software - (POEMS) library, which is able to simulate the dynamics of articulated body - systems. These are systems with multiple rigid bodies (collections of - particles) whose motion is coupled by connections at hinge points. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_LATTE - A fix command which wraps the LATTE DFTB code, so that molecular dynamics can - be run with LAMMPS using density-functional tight-binding quantum forces - calculated by LATTE. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_VORONOI - A compute command which calculates the Voronoi tesselation of a collection of atoms by wrapping the Voro++ library. This can be used to calculate the local volume or each atoms or its near neighbors. - -
    -
    off (default)
    -
    on
    -
    -
    - -## User Packages - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    PKG_USER-ADIOSADIOS is a high-performance I/O library. This package implements the dump “atom/adios†and dump “custom/adios†commands to write data using the ADIOS library. -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-ATC - ATC stands for atoms-to-continuum. This package implements a fix atc command - to either couple molecular dynamics with continuum finite element equations or - perform on-the-fly conversion of atomic information to continuum fields. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-AWPMD - AWPMD stands for Antisymmetrized Wave Packet Molecular Dynamics. This package - implements an atom, pair, and fix style which allows electrons to be treated - as explicit particles in a classical molecular dynamics model. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-BOCS - This package provides fix bocs, a modified version of fix npt which includes the pressure correction to the barostat as outlined in: N. J. H. Dunn and W. G. Noid, “Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids,†J. Chem. Phys. 143, 243148 (2015). - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-CGDNA - Several pair styles, a bond style, and integration fixes for coarse-grained - models of single- and double-stranded DNA based on the oxDNA model of Doye, - Louis and Ouldridge at the University of Oxford. This includes Langevin-type - rigid-body integrators with improved stability. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-CGSDK - Several pair styles and an angle style which implement the coarse-grained SDK - model of Shinoda, DeVane, and Klein which enables simulation of ionic liquids, - electrolytes, lipids and charged amino acids. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-COLVARS - COLVARS stands for collective variables, which can be used to implement - various enhanced sampling methods, including Adaptive Biasing Force, - Metadynamics, Steered MD, Umbrella Sampling and Restraints. A fix colvars - command is implemented which wraps a COLVARS library, which implements these - methods. simulations. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-DIFFRACTION - Two computes and a fix for calculating x-ray and electron diffraction - intensities based on kinematic diffraction theory. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-DPD - DPD stands for dissipative particle dynamics. This package implements - coarse-grained DPD-based models for energetic, reactive molecular crystalline - materials. It includes many pair styles specific to these systems, including - for reactive DPD, where each particle has internal state for multiple species - and a coupled set of chemical reaction ODEs are integrated each timestep. - Highly accurate time integrators for isothermal, isoenergetic, isobaric and - isenthalpic conditions are included. These enable long timesteps via the - Shardlow splitting algorithm. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-DRUDE - Fixes, pair styles, and a compute to simulate thermalized Drude oscillators as - a model of polarization. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-EFF - EFF stands for electron force field which allows a classical MD code to model - electrons as particles of variable radius. This package contains atom, pair, - fix and compute styles which implement the eFF as described in A. - Jaramillo-Botero, J. Su, Q. An, and W.A. Goddard III, JCC, 2010. The eFF - potential was first introduced by Su and Goddard, in 2007. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-FEP - FEP stands for free energy perturbation. This package provides methods for - performing FEP simulations by using a fix adapt/fep command with soft-core - pair potentials, which have a “soft†in their style name. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-H5MD - H5MD stands for HDF5 for MD. HDF5 is a portable, binary, self-describing file - format, used by many scientific simulations. H5MD is a format for molecular - simulations, built on top of HDF5. This package implements a dump h5md command - to output LAMMPS snapshots in this format. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-LB - Fixes which implement a background Lattice-Boltzmann (LB) fluid, which can be - used to model MD particles influenced by hydrodynamic forces. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-MANIFOLD - Several fixes and a “manifold†class which enable simulations of particles - constrained to a manifold (a 2D surface within the 3D simulation box). This is - done by applying the RATTLE constraint algorithm to formulate single-particle - constraint functions g(xi,yi,zi) = 0 and their derivative (i.e. the normal of - the manifold) n = grad(g). - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-MEAMC - A pair style for the modified embedded atom (MEAM) potential translated from - the Fortran version in the MEAM package to plain C++. In contrast to the MEAM - package, no library needs to be compiled and the pair style can be - instantiated multiple times. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-MESO - Several extensions of the the dissipative particle dynamics (DPD) method. - Specifically, energy-conserving DPD (eDPD) that can model non-isothermal - processes, many-body DPD (mDPD) for simulating vapor-liquid coexistence, and - transport DPD (tDPD) for modeling advection-diffusion-reaction systems. The - equations of motion of these DPD extensions are integrated through a modified - velocity-Verlet (MVV) algorithm. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-MGPT - A pair style which provides a fast implementation of the quantum-based MGPT - multi-ion potentials. The MGPT or model GPT method derives from - first-principles DFT-based generalized pseudopotential theory (GPT) through a - series of systematic approximations valid for mid-period transition metals - with nearly half-filled d bands. The MGPT method was originally developed by - John Moriarty at LLNL. The pair style in this package calculates forces and - energies using an optimized matrix-MGPT algorithm due to Tomas Oppelstrup at - LLNL. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-MISC - A potpourri of (mostly) unrelated features contributed to LAMMPS by users. - Each feature is a single fix, compute, pair, bond, angle, dihedral, improper, - or command style. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-MOFFF - Pair, angle and improper styles needed to employ the MOF-FF force field by - Schmid and coworkers with LAMMPS. MOF-FF is a first principles derived force - field with the primary aim to simulate MOFs and related porous framework - materials, using spherical Gaussian charges. It is described in S. Bureekaew - et al., Phys. Stat. Sol. B 2013, 250, 1128-1141. For the usage of MOF-FF see - the example in the example directory as well as the MOF+ website. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-MOLFILE - A dump molfile command which uses molfile plugins that are bundled with the - VMD molecular visualization and analysis program, to enable LAMMPS to dump - snapshots in formats compatible with various molecular simulation tools. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-NETCDF - Dump styles for writing NetCDF formatted dump files. NetCDF is a portable, - binary, self-describing file format developed on top of HDF5. The file - contents follow the AMBER NetCDF trajectory conventions - (http://ambermd.org/netcdf/nctraj.xhtml), but include extensions. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-PHONON - A fix phonon command that calculates dynamical matrices, which can then be - used to compute phonon dispersion relations, directly from molecular dynamics - simulations. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-PLUMED - The fix plumed command allows you to use the PLUMED free energy plugin for molecular dynamics to analyze and bias your LAMMPS trajectory on the fly. The PLUMED library is called from within the LAMMPS input script by using the fix plumed command. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-PTM - A compute ptm/atom command that calculates local structure characterization using the Polyhedral Template Matching methodology. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-QTB - Two fixes which provide a self-consistent quantum treatment of vibrational modes in a classical molecular dynamics simulation. By coupling the MD simulation to a colored thermostat, it introduces zero point energy into the system, altering the energy power spectrum and the heat capacity to account for their quantum nature. This is useful when modeling systems at temperatures lower than their classical limits or when temperatures ramp across the classical limits in a simulation. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-QUIP - A pair_style quip command which wraps the QUIP libAtoms library, which - includes a variety of interatomic potentials, including Gaussian Approximation - Potential (GAP) models developed by the Cambridge University group. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-QMMM - A fix qmmm command which allows LAMMPS to be used in a QM/MM simulation, - currently only in combination with the Quantum ESPRESSO package. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-REAXC - A pair style which implements the ReaxFF potential in C/C++ (in contrast to - the REAX package and its Fortran library). ReaxFF is universal reactive force - field. See the src/USER-REAXC/README file for more info on differences between - the two packages. Also two fixes for monitoring molecules as bonds are created - and destroyed. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-SCAFACOS - A KSpace style which wraps the ScaFaCoS Coulomb solver library to compute long-range Coulombic interactions. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-SDPD - A pair style for smoothed dissipative particle dynamics (SDPD), which is an - extension of smoothed particle hydrodynamics (SPH) to mesoscale where thermal - fluctuations are important (see the USER-SPH package). Also two fixes for - moving and rigid body integration of SPH/SDPD particles (particles of - atom_style meso). -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-SMD - An atom style, fixes, computes, and several pair styles which implements - smoothed Mach dynamics (SMD) for solids, which is a model related to smoothed - particle hydrodynamics (SPH) for liquids (see the USER-SPH package). - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-SMTBQ - A pair style which implements a Second Moment Tight Binding model with QEq - charge equilibration (SMTBQ) potential for the description of ionocovalent - bonds in oxides. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-SPH - An atom style, fixes, computes, and several pair styles which implements - smoothed particle hydrodynamics (SPH) for liquids. See the related USER-SMD - package package for smooth Mach dynamics (SMD) for solids. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-TALLY - Several compute styles that can be called when pairwise interactions are - calculated to tally information (forces, heat flux, energy, stress, etc) about - individual interactions. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-UEF - A fix style for the integration of the equations of motion under extensional - flow with proper boundary conditions, as well as several supporting compute - styles and an output option. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-VTK - A dump vtk command which outputs snapshot info in the VTK format, enabling - visualization by Paraview or other visualization packages. - -
    -
    off (default)
    -
    on
    -
    -
    PKG_USER-YAFF - Some potentials that are also implemented in the Yet Another Force Field (YAFF) code. - The expressions and their use are discussed in the following papers: - - -
    -
    off (default)
    -
    on
    -
    -
    - -## Package-Specific Configuration Options - -### KSPACE Package - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    FFT -

    FFT library for KSPACE package

    -

    If either MKL or FFTW is selected cmake will try to locate - these libraries automatically. To control which one should be used please see - the options below for each FFT library. Otherwise it will default to KISS - FFT.

    -     		-
    -
    FFTW3
    -
    FFTW2
    -
    MKL
    -
    KISS (default)
    -
    -
    FFT_SINGLEUse single-precision floating-point in FFT -
    -
    off (default = double precision)
    -
    on
    -
    -
    FFT_PACKOptimization for FFT -
    -
    array (default)
    -
    pointer
    -
    memcpy
    -
    -
    - -### FFTW3 - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    FFTW3_INCLUDE_DIRSpath to FFTW3 include files -
    FFTW3_LIBRARIESlist of paths to FFTW3 libraries -
    - -### MKL - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    MKL_INCLUDE_DIRSpath to MKL include files -
    MKL_LIBRARIESlist of paths to MKL libraries -
    - -### BLAS - -See [FindBLAS documentation](https://cmake.org/cmake/help/latest/module/FindBLAS.html) - -### LAPACK - -See [FindLAPACK documentation](https://cmake.org/cmake/help/latest/module/FindLAPACK.html) - -### PYTHON Package - -See [FindPYTHON documentation](https://cmake.org/cmake/help/latest/module/FindPython.html) - -### USER-INTEL Package - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    INTEL_ARCHTarget architecture for USER-INTEL package -
    -
    cpu (default)
    -
    knl
    -
    -
    INTEL_LRT_MODEHow to support Long-range thread mode in Verlet integration -
    -
    threads (default, if pthreads available)
    -
    none (default, if pthreads not available)
    -
    c++11
    -
    -
    - -### GPU Package -The GPU package builds a support library which can either use OpenCL or CUDA as -target API. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    GPU_APIAPI used by GPU package -
    -
    opencl (default)
    -
    cuda
    -
    -
    GPU_PRECPrecision size used by GPU package kernels -
    -
    mixed (default)
    -
    single
    -
    double
    -
    -
    OCL_TUNE (OpenCL only)Tuning target for OpenCL driver code -
    -
    generic (default)
    -
    intel (Intel CPU)
    -
    phi (Intel Xeon Phi)
    -
    fermi (NVIDIA)
    -
    kepler (NVIDIA)
    -
    cypress (AMD)
    -
    -
    GPU_ARCH (CUDA only)CUDA SM architecture targeted by GPU package -
    -
    sm_20 (Fermi)
    -
    sm_30 (Kepler) (default)
    -
    sm_50 (Maxwell)
    -
    sm_60 (Pascal)
    -
    sm_70 (Volta)
    -
    sm_75 (Turing)
    -
    -
    CUDPP_OPT (CUDA only)Enable CUDA Performance Primitives Optimizations -
    -
    on (default)
    -
    off
    -
    -
    CUDA_MPS_SUPPORT (CUDA only)Enable tweaks for running with Nvidia CUDA Multi-process services daemon -
    -
    on
    -
    off (default)
    -
    -
    BIN2C (CUDA only)Path to bin2c executable, will automatically pick up the first one in your $PATH.(automatic)
    - -### KIM Package - -Requires installation of the KIM library with API v2 - -If `DOWNLOAD_KIM` is set, the KIM library will be downloaded and built inside -the CMake build directory. If the KIM library is already on your system (in a -location CMake cannot find it), set the `PKG_CONFIG_PATH` environment variable -so that `libkim-api` can be found. - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    DOWNLOAD_KIMDownload KIM API v2 and compile it as part of the build. -
    -
    off (default)
    -
    on
    -
    -
    - -### MESSAGE Package - -This package can optionally include support for messaging via sockets, using the open-source [ZeroMQ library](http://zeromq.org/), which must be installed on your system. - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    MESSAGE_ZMQBuild with ZeroMQ support -
    -
    off (default)
    -
    on
    -
    -
    ZMQ_LIBRARY - ZMQ library file (only needed if at custom location) - -
    ZMG_INCLUDE_DIR - Provide include directory of existing ZMQ installation (only needed if at custom location) - -
    - -### MSCG Package - -Requires installation of the MSCG library - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    DOWNLOAD_MSCGDownload MSCG and compile it as part of the build -
    -
    off (default)
    -
    on
    -
    -
    MSCG_LIBRARY - MSCG library file (only needed if at custom location) - -
    MSCG_INCLUDE_DIR - Provide include directory of existing MSCG installation (only needed if at custom location) - -
    - -### VORONOI Package - -Requires installation of the Voro++ library - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    DOWNLOAD_VORODownload Voro++ and compile it as part of the build -
    -
    off (default)
    -
    on
    -
    -
    VORO_LIBRARY - Voro++ library file (only needed if at custom location) - -
    VORO_INCLUDE_DIR - Provide include directory of existing Voro++ installation (only needed if at custom location) - -
    - -### USER-COLVARS Package - -Requires a C++11 compiler to compile with the Lepton library included. - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    COLVARS_LEPTONEnable the use of the Lepton library inside the Colvars library. - -
    -
    on (default)
    -
    off
    -
    -
    - -### USER-LATTE Package - -Requires installation of the LATTE library - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    DOWNLOAD_LATTEDownload LATTE and compile it as part of the build -
    -
    off (default)
    -
    on
    -
    -
    LATTE_LIBRARY - LATTE library file (only needed if at custom location) - -
    - -### USER-PLUMED Package - -Requires installation of the PLUMED library - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    DOWNLOAD_PLUMEDDownload PLUMED and compile it as part of the build -
    -
    off (default)
    -
    on
    -
    -
    PLUMED_MODE - Determines the linkage mode for the PLUMED library. - -
    -
    static (default)
    -
    shared
    -
    runtime
    -
    -
    - -### USER-LATTE Package - -Requires installation of the LATTE library - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    DOWNLOAD_LATTEDownload LATTE and compile it as part of the build -
    -
    off (default)
    -
    on
    -
    -
    LATTE_LIBRARY - LATTE library file (only needed if at custom location) - -
    - -### USER-SMD Package - -Requires installation of the Eigen3 library - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    DOWNLOAD_EIGEN3Download Eigen3 and compile it as part of the build -
    -
    off (default)
    -
    on
    -
    -
    EIGEN3_INCLUDE_DIR - Provide include directory of existing Eigen3 installation (only needed if at custom location) - -
    - - -### USER-SCAFACOS Package - -To build with this package, you must download and build the [ScaFaCoS Coulomb solver library](http://www.scafacos.de/) - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    DOWNLOAD_SCAFACOSDownload SCAFACOS and compile it as part of the build -
    -
    off (default)
    -
    on
    -
    -
    SCAFACOS_LIBRARY - SCAFACOS library file (only needed if at custom location) - -
    SCAFACOS_INCLUDE_DIR - SCAFACOS include directory (only needed if at custom location) - -
    - -## Optional Features - -### zlib support - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    ZLIB_INCLUDE_DIR -
    ZLIB_LIBRARIES -
    - -### JPEG support - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    WITH_JPEGEnables/Disable JPEG support in LAMMPS -
    -
    yes (default, if found)
    -
    no
    -
    -
    JPEG_INCLUDE_DIR -
    JPEG_LIBRARIES -
    - -### PNG support -(requires zlib support) - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    WITH_PNGEnables/Disable PNG support in LAMMPS -
    -
    yes (default, if found)
    -
    no
    -
    -
    PNG_INCLUDE_DIR -
    PNG_LIBRARIES -
    - -### GZIP support - -requires `gzip` to be in your `PATH` - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    WITH_GZIPEnables/Disable GZIP support in LAMMPS -
    -
    yes (default, if found)
    -
    no
    -
    -
    GZIP_EXECUTABLEPath to gzip executable, will automatically pick up the first one in your $PATH.(automatic)
    - -### FFMPEG support - -requires `ffmpeg` to be in your `PATH` - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    WITH_FFMPEGEnables/Disable FFMPEG support in LAMMPS -
    -
    yes (default, if found)
    -
    no
    -
    -
    FFMPEG_EXECUTABLEPath to ffmpeg executable, will automatically pick up the first one in your $PATH.(automatic)
    - - -## Compilers - -By default, `cmake` will use your environment C/C++/Fortran compilers for a -build. It uses the `CC`, `CXX` and `FC` environment variables to detect which -compilers should be used. However, these values will be cached after the first -run of `cmake`. Subsequent runs of `cmake` will ignore changes in these -environment variables. To ensure the correct values are used you avoid the -cache by setting the `CMAKE_C_COMPILER`, `CMAKE_CXX_COMPILER`, -`CMAKE_Fortran_COMPILER` options directly. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionDefault
    CMAKE_C_COMPILERC Compiler which should be used by CMakevalue of `CC` environment variable at first `cmake` run
    CMAKE_CXX_COMPILERC++ compiler which should be used by CMake - value of `CXX` environment variable at first `cmake` run -
    CMAKE_Fortran_COMPILERC++ compiler which should be used by CMake - value of `FC` environment variable at first `cmake` run -
    CXX_COMPILER_LAUNCHERCMake will run this tool and pass the compiler and its arguments to the tool. Some example tools are distcc and ccache. - (empty) -
    - -### Building with GNU Compilers - -```bash -cmake -D CMAKE_C_COMPILER=gcc -D CMAKE_CXX_COMPILER=g++ -D CMAKE_Fortran_COMPILER=gfortran ../cmake -``` - -### Building with Intel Compilers - -```bash -cmake -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icpc -D CMAKE_Fortran_COMPILER=ifort ../cmake -``` - - -### Building with LLVM/Clang Compilers - -```bash -cmake -D CMAKE_C_COMPILER=clang -D CMAKE_CXX_COMPILER=clang++ -D CMAKE_Fortran_COMPILER=flang ../cmake -``` - -## LAMMPS Developer Options - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    OptionDescriptionValues
    ENABLE_TESTINGControl wheather to add tests via CTest -
    -
    off (default)
    -
    on
    -
    -
    LAMMPS_TESTING_SOURCE_DIRCustom location of lammps-testing repository (optional). If not specified it will download it via Git -
    LAMMPS_TESTING_GIT_TAGIf lammps-testing repository is cloned, this is the tag/commit that will be checked out -
    -
    master (default)
    -
    -
    ENABLE_COVERAGEEnables code coverage support via gcov and adds a gcovr build target to generate a coverage report. -
    -
    off (default)
    -
    on
    -
    -
    ENABLE_SANITIZE_ADDRESSEnables Address Sanitizer support when compiling using GCC or Clang for detecting memory leaks in binaries while running them. See https://clang.llvm.org/docs/AddressSanitizer.html -
    -
    off (default)
    -
    on
    -
    -
    ENABLE_SANITIZE_UNDEFINEDEnables Undefined Behavior Sanitizer support when compiling using GCC or Clang for detecting code that is running into undefined behavior of the language. See https://clang.llvm.org/docs/UndefinedBehaviorSanitizer.html -
    -
    off (default)
    -
    on
    -
    -
    ENABLE_SANITIZE_THREADEnables Thread Sanitizer support when compiling using GCC or Clang for detecting data races in binaries while running them. See https://clang.llvm.org/docs/ThreadSanitizer.html -
    -
    off (default)
    -
    on
    -
    -
    -- GitLab From 732ae97083291845e2d59a18e0fe61c75403c4b2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 20:50:45 -0400 Subject: [PATCH 101/235] update version string for next patch release --- doc/lammps.1 | 2 +- src/version.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index d2851603c6..fd228f892f 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "19 March 2020" "2020-03-19" +.TH LAMMPS "15 April 2020" "2020-04-15" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/src/version.h b/src/version.h index 774a0a4b96..65a0ca8e7d 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "19 Mar 2020" +#define LAMMPS_VERSION "15 Apr 2020" -- GitLab From a5059092b3a37e3417089d2d78cc3d99de972a76 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 22:26:20 -0400 Subject: [PATCH 102/235] fix permissions --- doc/src/JPG/bow_tutorial_01.png | Bin doc/src/JPG/bow_tutorial_01_small.png | Bin doc/src/JPG/bow_tutorial_02.png | Bin doc/src/JPG/bow_tutorial_02_small.png | Bin doc/src/JPG/bow_tutorial_03.png | Bin doc/src/JPG/bow_tutorial_03_small.png | Bin doc/src/JPG/bow_tutorial_04.png | Bin doc/src/JPG/bow_tutorial_04_small.png | Bin doc/src/JPG/bow_tutorial_05.png | Bin doc/src/JPG/bow_tutorial_06.png | Bin doc/src/JPG/bow_tutorial_07.png | Bin doc/src/JPG/bow_tutorial_08.png | Bin doc/src/JPG/bow_tutorial_09.png | Bin doc/src/JPG/bow_tutorial_10.png | Bin doc/src/JPG/offload_knc.png | Bin doc/src/JPG/rhodo_staggered.jpg | Bin doc/src/JPG/saed_ewald_intersect.jpg | Bin doc/src/JPG/saed_ewald_intersect_small.jpg | Bin doc/src/JPG/saed_mesh.jpg | Bin doc/src/JPG/saed_mesh_small.jpg | Bin doc/src/JPG/user_intel.png | Bin doc/src/JPG/xrd_mesh.jpg | Bin doc/src/JPG/xrd_mesh_small.jpg | Bin 23 files changed, 0 insertions(+), 0 deletions(-) mode change 100755 => 100644 doc/src/JPG/bow_tutorial_01.png mode change 100755 => 100644 doc/src/JPG/bow_tutorial_01_small.png mode change 100755 => 100644 doc/src/JPG/bow_tutorial_02.png mode change 100755 => 100644 doc/src/JPG/bow_tutorial_02_small.png mode change 100755 => 100644 doc/src/JPG/bow_tutorial_03.png mode change 100755 => 100644 doc/src/JPG/bow_tutorial_03_small.png mode change 100755 => 100644 doc/src/JPG/bow_tutorial_04.png mode change 100755 => 100644 doc/src/JPG/bow_tutorial_04_small.png mode change 100755 => 100644 doc/src/JPG/bow_tutorial_05.png mode change 100755 => 100644 doc/src/JPG/bow_tutorial_06.png mode change 100755 => 100644 doc/src/JPG/bow_tutorial_07.png mode change 100755 => 100644 doc/src/JPG/bow_tutorial_08.png mode change 100755 => 100644 doc/src/JPG/bow_tutorial_09.png mode change 100755 => 100644 doc/src/JPG/bow_tutorial_10.png mode change 100755 => 100644 doc/src/JPG/offload_knc.png mode change 100755 => 100644 doc/src/JPG/rhodo_staggered.jpg mode change 100755 => 100644 doc/src/JPG/saed_ewald_intersect.jpg mode change 100755 => 100644 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old mode 100755 new mode 100644 diff --git a/doc/src/JPG/bow_tutorial_04.png b/doc/src/JPG/bow_tutorial_04.png old mode 100755 new mode 100644 diff --git a/doc/src/JPG/bow_tutorial_04_small.png b/doc/src/JPG/bow_tutorial_04_small.png old mode 100755 new mode 100644 diff --git a/doc/src/JPG/bow_tutorial_05.png b/doc/src/JPG/bow_tutorial_05.png old mode 100755 new mode 100644 diff --git a/doc/src/JPG/bow_tutorial_06.png b/doc/src/JPG/bow_tutorial_06.png old mode 100755 new mode 100644 diff --git a/doc/src/JPG/bow_tutorial_07.png b/doc/src/JPG/bow_tutorial_07.png old mode 100755 new mode 100644 diff --git a/doc/src/JPG/bow_tutorial_08.png b/doc/src/JPG/bow_tutorial_08.png old mode 100755 new mode 100644 diff --git a/doc/src/JPG/bow_tutorial_09.png b/doc/src/JPG/bow_tutorial_09.png old mode 100755 new mode 100644 diff --git a/doc/src/JPG/bow_tutorial_10.png b/doc/src/JPG/bow_tutorial_10.png old mode 100755 new mode 100644 diff --git a/doc/src/JPG/offload_knc.png b/doc/src/JPG/offload_knc.png old mode 100755 new mode 100644 diff --git a/doc/src/JPG/rhodo_staggered.jpg b/doc/src/JPG/rhodo_staggered.jpg old mode 100755 new mode 100644 diff --git a/doc/src/JPG/saed_ewald_intersect.jpg b/doc/src/JPG/saed_ewald_intersect.jpg old mode 100755 new mode 100644 diff --git a/doc/src/JPG/saed_ewald_intersect_small.jpg b/doc/src/JPG/saed_ewald_intersect_small.jpg old mode 100755 new mode 100644 diff --git a/doc/src/JPG/saed_mesh.jpg b/doc/src/JPG/saed_mesh.jpg old mode 100755 new mode 100644 diff --git a/doc/src/JPG/saed_mesh_small.jpg b/doc/src/JPG/saed_mesh_small.jpg old mode 100755 new mode 100644 diff --git a/doc/src/JPG/user_intel.png b/doc/src/JPG/user_intel.png old mode 100755 new mode 100644 diff --git a/doc/src/JPG/xrd_mesh.jpg b/doc/src/JPG/xrd_mesh.jpg old mode 100755 new mode 100644 diff --git a/doc/src/JPG/xrd_mesh_small.jpg b/doc/src/JPG/xrd_mesh_small.jpg old mode 100755 new mode 100644 -- GitLab From e09349bc912408c53699aaef6110516ef14c6dcb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 22:41:49 -0400 Subject: [PATCH 103/235] update CMake documentation build for recent changes to the html doc build procedure --- cmake/Modules/Documentation.cmake | 55 ++++++++++++++++++++++++++++--- 1 file changed, 51 insertions(+), 4 deletions(-) diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake index feff66a9b2..5e5df4de9b 100644 --- a/cmake/Modules/Documentation.cmake +++ b/cmake/Modules/Documentation.cmake @@ -1,10 +1,9 @@ ############################################################################### # Build documentation ############################################################################### -option(BUILD_DOC "Build LAMMPS documentation" OFF) +option(BUILD_DOC "Build LAMMPS HTML documentation" OFF) if(BUILD_DOC) include(ProcessorCount) - ProcessorCount(NPROCS) find_package(PythonInterp 3 REQUIRED) set(VIRTUALENV ${PYTHON_EXECUTABLE} -m virtualenv) @@ -26,15 +25,63 @@ if(BUILD_DOC) COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters ) + # download mathjax distribution and unpack to folder "mathjax" + file(DOWNLOAD "https://github.com/mathjax/MathJax/archive/3.0.5.tar.gz" + "${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz" + EXPECTED_MD5 5d9d3799cce77a1a95eee6be04eb68e7) + + if(NOT EXISTS ${CMAKE_CURRENT_BINARY_DIR}/mathjax) + execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf mathjax.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + file(GLOB MATHJAX_VERSION_DIR ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*) + execute_process(COMMAND ${CMAKE_COMMAND} -E rename ${MATHJAX_VERSION_DIR} ${CMAKE_CURRENT_BINARY_DIR}/mathjax) + endif() + + # note, this may run in parallel with other tasks, so we must not use multiple processes here add_custom_command( OUTPUT html DEPENDS ${DOC_SOURCES} docenv requirements.txt - COMMAND ${DOCENV_BINARY_DIR}/sphinx-build -j ${NPROCS} -b html -c ${LAMMPS_DOC_DIR}/utils/sphinx-config -d ${CMAKE_BINARY_DIR}/doctrees ${LAMMPS_DOC_DIR}/src html + COMMAND ${DOCENV_BINARY_DIR}/sphinx-build -b html -c ${LAMMPS_DOC_DIR}/utils/sphinx-config -d ${CMAKE_BINARY_DIR}/doctrees ${LAMMPS_DOC_DIR}/src html + ) + + # copy extra images for link targets + add_custom_command( + OUTPUT html/JPG + DEPENDS html + COMMAND ${CMAKE_COMMAND} -E make_directory html/JPG + ) + set(HTML_EXTRA_IMAGES balance_nonuniform.jpg balance_rcb.jpg + balance_uniform.jpg bow_tutorial_01.png bow_tutorial_02.png + bow_tutorial_03.png bow_tutorial_04.png bow_tutorial_05.png + dump1.jpg dump2.jpg examples_mdpd.gif gran_funnel.png gran_mixer.png + hop1.jpg hop2.jpg saed_ewald_intersect.jpg saed_mesh.jpg + screenshot_atomeye.jpg screenshot_gl.jpg screenshot_pymol.jpg + screenshot_vmd.jpg sinusoid.jpg xrd_mesh.jpg) + set(HTML_IMAGE_TARGETS "") + foreach(_IMG ${HTML_EXTRA_IMAGES}) + string(PREPEND _IMG JPG/) + list(APPEND HTML_IMAGE_TARGETS "html/${_IMG}") + add_custom_command( + OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/html/${_IMG} + DEPENDS ${LAMMPS_DOC_DIR}/src/${_IMG} html/JPG + COMMAND ${CMAKE_COMMAND} -E copy ${LAMMPS_DOC_DIR}/src/${_IMG} ${CMAKE_BINARY_DIR}/html/${_IMG} + ) + endforeach() + + # copy mathjax tree + add_custom_command( + OUTPUT html/_static/mathjax + DEPENDS html + COMMAND ${CMAKE_COMMAND} -E make_directory html/_static/mathjax + ) + add_custom_command( + OUTPUT html/_static/mathjax/es5 + DEPENDS html/_static/mathjax + COMMAND ${CMAKE_COMMAND} -E copy_directory ${CMAKE_BINARY_DIR}/mathjax/es5 html/_static/mathjax/es5 ) add_custom_target( doc ALL - DEPENDS html + DEPENDS html html/JPG html/_static/mathjax/es5 ${HTML_IMAGE_TARGETS} SOURCES ${LAMMPS_DOC_DIR}/utils/requirements.txt ${DOC_SOURCES} ) -- GitLab From 1688160669c2982aacac7dcdefb5903068391080 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 22:55:20 -0400 Subject: [PATCH 104/235] don't need to force version 2.4.4 of sphinx anymore --- doc/Makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/Makefile b/doc/Makefile index f964d109aa..17d394a99a 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -194,7 +194,7 @@ $(VENV): $(VIRTUALENV) -p $(PYTHON) $(VENV); \ . $(VENV)/bin/activate; \ pip install --upgrade pip; \ - pip install Sphinx==2.4.4; \ + pip install Sphinx; \ pip install sphinxcontrib-spelling ;\ pip install breathe; \ deactivate;\ -- GitLab From 34689fed5ea592951694764d9f4d6244f37ac743 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 23:34:29 -0400 Subject: [PATCH 105/235] make clean-all should also remove Manual.pdf and Developer.pdf --- doc/Makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/Makefile b/doc/Makefile index 17d394a99a..c1f299a2f7 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -57,7 +57,7 @@ help: # ------------------------------------------ clean-all: clean - rm -rf $(BUILDDIR)/docenv $(BUILDDIR)/doctrees $(BUILDDIR)/mathjax + rm -rf $(BUILDDIR)/docenv $(BUILDDIR)/doctrees $(BUILDDIR)/mathjax Manual.pdf Developer.pdf clean: clean-spelling rm -rf html epub latex -- GitLab From a3c5751fafec5cc1281466f6e71a3dd9d1a846ca Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Apr 2020 23:40:36 -0400 Subject: [PATCH 106/235] BUILD_LIB variable has been removed from CMake --- cmake/Modules/Packages/MSCG.cmake | 2 +- cmake/Modules/Packages/USER-PLUMED.cmake | 2 +- cmake/Modules/Packages/USER-SCAFACOS.cmake | 2 +- cmake/Modules/Packages/USER-SMD.cmake | 2 +- cmake/Modules/Packages/VORONOI.cmake | 2 +- 5 files changed, 5 insertions(+), 5 deletions(-) diff --git a/cmake/Modules/Packages/MSCG.cmake b/cmake/Modules/Packages/MSCG.cmake index 9254935c20..668d318d68 100644 --- a/cmake/Modules/Packages/MSCG.cmake +++ b/cmake/Modules/Packages/MSCG.cmake @@ -35,7 +35,7 @@ if(DOWNLOAD_MSCG) INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}") target_link_libraries(lammps PRIVATE LAMMPS::MSCG) add_dependencies(LAMMPS::MSCG mscg_build) - if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) + if(NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() else() diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake index 53e424224d..e7605b6bca 100644 --- a/cmake/Modules/Packages/USER-PLUMED.cmake +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -70,7 +70,7 @@ if(DOWNLOAD_PLUMED) ExternalProject_get_property(plumed_build INSTALL_DIR) add_library(LAMMPS::PLUMED UNKNOWN IMPORTED) add_dependencies(LAMMPS::PLUMED plumed_build) - if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) + if(NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() if(PLUMED_MODE STREQUAL "STATIC") diff --git a/cmake/Modules/Packages/USER-SCAFACOS.cmake b/cmake/Modules/Packages/USER-SCAFACOS.cmake index d51504bcc8..ee12e754e6 100644 --- a/cmake/Modules/Packages/USER-SCAFACOS.cmake +++ b/cmake/Modules/Packages/USER-SCAFACOS.cmake @@ -52,7 +52,7 @@ if(DOWNLOAD_SCAFACOS) INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/libfcs.a;${INSTALL_DIR}/lib/libfcs_direct.a;${INSTALL_DIR}/lib/libfcs_ewald.a;${INSTALL_DIR}/lib/libfcs_fmm.a;${INSTALL_DIR}/lib/libfcs_p2nfft.a;${INSTALL_DIR}/lib/libfcs_p3m.a;GSL::gsl;${INSTALL_DIR}/lib/libfcs_near.a;${INSTALL_DIR}/lib/libfcs_gridsort.a;${INSTALL_DIR}/lib/libfcs_resort.a;${INSTALL_DIR}/lib/libfcs_redist.a;${INSTALL_DIR}/lib/libfcs_common.a;${INSTALL_DIR}/lib/libfcs_pnfft.a;${INSTALL_DIR}/lib/libfcs_pfft.a;${INSTALL_DIR}/lib/libfcs_fftw3_mpi.a;${INSTALL_DIR}/lib/libfcs_fftw3.a;MPI::MPI_Fortran;MPI::MPI_C") target_link_libraries(lammps PRIVATE LAMMPS::SCAFACOS) add_dependencies(LAMMPS::SCAFACOS scafacos_build) - if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) + if(NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() else() diff --git a/cmake/Modules/Packages/USER-SMD.cmake b/cmake/Modules/Packages/USER-SMD.cmake index c2775c5a8e..0a5165471c 100644 --- a/cmake/Modules/Packages/USER-SMD.cmake +++ b/cmake/Modules/Packages/USER-SMD.cmake @@ -18,7 +18,7 @@ if(DOWNLOAD_EIGEN3) set_target_properties(LAMMPS::EIGEN3 PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}") target_link_libraries(lammps PRIVATE LAMMPS::EIGEN3) add_dependencies(LAMMPS::EIGEN3 Eigen3_build) - if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) + if(NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() else() diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake index 69c2ab3301..4635466a50 100644 --- a/cmake/Modules/Packages/VORONOI.cmake +++ b/cmake/Modules/Packages/VORONOI.cmake @@ -35,7 +35,7 @@ if(DOWNLOAD_VORO) INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/src") target_link_libraries(lammps PRIVATE LAMMPS::VORO) add_dependencies(LAMMPS::VORO voro_build) - if(BUILD_LIB AND NOT BUILD_SHARED_LIBS) + if(NOT BUILD_SHARED_LIBS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() else() -- GitLab From 4f8d4a10d93f5338a5b1637be9660b24be6ea497 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Apr 2020 00:00:21 -0400 Subject: [PATCH 107/235] small tweaks and grammar/style improvements --- doc/src/Build_cmake.rst | 71 ++++++++++++++++++++++------------------- doc/src/Howto_cmake.rst | 6 ++-- 2 files changed, 42 insertions(+), 35 deletions(-) diff --git a/doc/src/Build_cmake.rst b/doc/src/Build_cmake.rst index 82ba093220..8948406dc8 100644 --- a/doc/src/Build_cmake.rst +++ b/doc/src/Build_cmake.rst @@ -1,10 +1,11 @@ Build LAMMPS with CMake ======================= -This page describes how to use CMake in general to build LAMMPS. -Details for specific compile time settings and options to enable -and configure add-on packages are discussed with those packages. -Links to those pages on the :doc:`Build overview ` page. +This page describes how to use `CMake `_ in general +to build LAMMPS. Details for specific compile time settings and options +to enable and configure add-on packages are discussed with those +packages. Links to those pages on the :doc:`Build overview ` +page. The following text assumes some familiarity with CMake and focuses on using the command line tool ``cmake`` and what settings are supported @@ -33,26 +34,29 @@ Advantages of using CMake ^^^^^^^^^^^^^^^^^^^^^^^^^ CMake is an alternative to compiling LAMMPS in the traditional way -through :doc:`(manually customized) makefiles ` and a rather -recent addition to LAMMPS thanks to the efforts of Christoph Junghans -(LANL) and Richard Berger (Temple U). Using CMake has multiple -advantages that are specifically helpful for people with limited -experience in compiling software or for people that want to modify or -extend LAMMPS. - -- Detect available hardware, tools, features, and libraries and adapt - the LAMMPS build configuration accordingly. -- Output files for different build tools or integrated development - environments (IDEs). -- Customization settings with text mode or graphical user interface. No - knowledge of make file format and syntax required. -- All components compiled in a single build operation. -- Support for out-of-source compilation. Multiple configurations and - settings with different choices of LAMMPS packages, settings, or +through :doc:`(manually customized) makefiles ` and a recent +addition to LAMMPS thanks to the efforts of Christoph Junghans (LANL) +and Richard Berger (Temple U). Using CMake has multiple advantages that +are specifically helpful for people with limited experience in compiling +software or for people that want to modify or extend LAMMPS. + +- CMake can detect available hardware, tools, features, and libraries + and adapt the LAMMPS default build configuration accordingly. +- CMake can generate files for different build tools and integrated + development environments (IDE). +- CMake supports customization of settings with a text mode or graphical + user interface. No knowledge of file formats or and complex command + line syntax required. +- All enabled components are compiled in a single build operation. +- Automated dependency tracking for all files and configuration options. +- Support for true out-of-source compilation. Multiple configurations + and settings with different choices of LAMMPS packages, settings, or compilers can be configured and built concurrently from the same source tree. - Simplified packaging of LAMMPS for Linux distributions, environment modules, or automated build tools like `Homebrew `_. +- Integration of automated regression testing (the LAMMPS side for that + is still under development). .. _cmake_build: @@ -60,12 +64,14 @@ Getting started ^^^^^^^^^^^^^^^ Building LAMMPS with CMake is a two-step process. First you use CMake -to generate build environment in a new directory. For that purpose you -can use either the command-line utility ``cmake`` (or ``cmake3``), the -text-mode UI utility ``ccmake`` (or ``ccmake3``) or the graphical -utility ``cmake-gui``, or use them interchangeably. Here is a minimal -example using the command line version of CMake to build LAMMPS with no -add-on packages enabled and no customization: +to generate a build environment in a new directory. For that purpose +you can use either the command-line utility ``cmake`` (or ``cmake3``), +the text-mode UI utility ``ccmake`` (or ``ccmake3``) or the graphical +utility ``cmake-gui``, or use them interchangeably. The second step is +then the compilation and linking of all objects, libraries, and +executables. Here is a minimal example using the command line version of +CMake to build LAMMPS with no add-on packages enabled and no +customization: .. code-block:: bash @@ -94,11 +100,11 @@ tasks). Also installation of the `ccache `_ (= Compiler Cache) software may speed up repeated compilation even more, e.g. during code development. -After the initial build, whenever you edit LAMMPS source files, add -or remove packages, change compiler flags or build options, +After the initial build, whenever you edit LAMMPS source files, enable +or disable packages, change compiler flags or build options, you must re-compile and relink the LAMMPS executable with ``cmake --build .``. If the compilation fails for some reason, try running ``cmake .`` and -then compile again. The included dependency tracking of should insure +then compile again. The included dependency tracking should make certain that only the necessary subset of files are re-compiled. After compilation, you may optionally install the LAMMPS executable into @@ -108,9 +114,10 @@ your system with: make install # optional, copy compiled files into installation location -This will install the LAMMPS executable and library, some tools (if configured) -and additional files like LAMMPS API headers, manpages, potential and force field -files. The location of the installation tree defaults to ``${HOME}/.local``. +This will install the LAMMPS executable and library, some tools (if +configured) and additional files like LAMMPS API headers, manpages, +potential and force field files. The location of the installation tree +defaults to ``${HOME}/.local``. .. _cmake_options: diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index 127b550c5a..5fbb621e42 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -62,8 +62,8 @@ it should look like this: bench doc lib potentials README tools cmake examples LICENSE python src -Build directory versus source directory ---------------------------------------- +Build versus source directory +----------------------------- When using CMake the build procedure is separated into multiple distinct phases: @@ -329,7 +329,7 @@ Some common LAMMPS specific variables * - ``BUILD_TOOLS`` - compile some additional executables from the ``tools`` folder (default: ``off``) * - ``BUILD_DOC`` - - include building the documentation (default: ``off``) + - include building the HTML format documentation for packaging/installing (default: ``off``) * - ``CMAKE_TUNE_FLAGS`` - common compiler flags, for optimization or instrumentation (default: compiler specific) * - ``LAMMPS_MACHINE`` -- GitLab From 872f15f2be1b6d60dd160b9f9d0234382ba101b5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Apr 2020 00:30:53 -0400 Subject: [PATCH 108/235] remove no longer needed include --- cmake/Modules/Documentation.cmake | 1 - 1 file changed, 1 deletion(-) diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake index 5e5df4de9b..771a05146e 100644 --- a/cmake/Modules/Documentation.cmake +++ b/cmake/Modules/Documentation.cmake @@ -3,7 +3,6 @@ ############################################################################### option(BUILD_DOC "Build LAMMPS HTML documentation" OFF) if(BUILD_DOC) - include(ProcessorCount) find_package(PythonInterp 3 REQUIRED) set(VIRTUALENV ${PYTHON_EXECUTABLE} -m virtualenv) -- GitLab From 4ded155cf247b4a9b5efab4f4109a7f271908e1a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Apr 2020 00:31:45 -0400 Subject: [PATCH 109/235] simplify directory creation and copying of static content --- cmake/Modules/Documentation.cmake | 24 +++++------------------- 1 file changed, 5 insertions(+), 19 deletions(-) diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake index 771a05146e..929d6ebd4b 100644 --- a/cmake/Modules/Documentation.cmake +++ b/cmake/Modules/Documentation.cmake @@ -34,6 +34,8 @@ if(BUILD_DOC) file(GLOB MATHJAX_VERSION_DIR ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*) execute_process(COMMAND ${CMAKE_COMMAND} -E rename ${MATHJAX_VERSION_DIR} ${CMAKE_CURRENT_BINARY_DIR}/mathjax) endif() + file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/html/_static/mathjax) + file(COPY ${CMAKE_CURRENT_BINARY_DIR}/mathjax/es5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/html/_static/mathjax/) # note, this may run in parallel with other tasks, so we must not use multiple processes here add_custom_command( @@ -42,12 +44,8 @@ if(BUILD_DOC) COMMAND ${DOCENV_BINARY_DIR}/sphinx-build -b html -c ${LAMMPS_DOC_DIR}/utils/sphinx-config -d ${CMAKE_BINARY_DIR}/doctrees ${LAMMPS_DOC_DIR}/src html ) - # copy extra images for link targets - add_custom_command( - OUTPUT html/JPG - DEPENDS html - COMMAND ${CMAKE_COMMAND} -E make_directory html/JPG - ) + # copy selected image files to html output tree + file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/html/JPG) set(HTML_EXTRA_IMAGES balance_nonuniform.jpg balance_rcb.jpg balance_uniform.jpg bow_tutorial_01.png bow_tutorial_02.png bow_tutorial_03.png bow_tutorial_04.png bow_tutorial_05.png @@ -66,21 +64,9 @@ if(BUILD_DOC) ) endforeach() - # copy mathjax tree - add_custom_command( - OUTPUT html/_static/mathjax - DEPENDS html - COMMAND ${CMAKE_COMMAND} -E make_directory html/_static/mathjax - ) - add_custom_command( - OUTPUT html/_static/mathjax/es5 - DEPENDS html/_static/mathjax - COMMAND ${CMAKE_COMMAND} -E copy_directory ${CMAKE_BINARY_DIR}/mathjax/es5 html/_static/mathjax/es5 - ) - add_custom_target( doc ALL - DEPENDS html html/JPG html/_static/mathjax/es5 ${HTML_IMAGE_TARGETS} + DEPENDS html html/_static/mathjax/es5 ${HTML_IMAGE_TARGETS} SOURCES ${LAMMPS_DOC_DIR}/utils/requirements.txt ${DOC_SOURCES} ) -- GitLab From 3c2b23e821177aa2f17a62c042ac19ed90d5635c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Apr 2020 01:13:22 -0400 Subject: [PATCH 110/235] small tweaks and grammar corrections --- doc/src/Build_basics.rst | 3 ++- doc/src/Build_cmake.rst | 12 ++++++----- doc/src/Build_development.rst | 38 ++++++++++++++++++----------------- 3 files changed, 29 insertions(+), 24 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 7bb167a3df..335c1a5189 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -495,7 +495,8 @@ It is also possible to create the HTML version of the manual within the :doc:`CMake build directory `. The reason for this option is to include the installation of the HTML manual pages into the "install" step when installing LAMMPS after the CMake build via -``make install``. +``make install``. The documentation build is included in the default +build target, but can also be requested independently with ``make doc``. .. code-block:: bash diff --git a/doc/src/Build_cmake.rst b/doc/src/Build_cmake.rst index 8948406dc8..3473d83143 100644 --- a/doc/src/Build_cmake.rst +++ b/doc/src/Build_cmake.rst @@ -101,11 +101,13 @@ Compiler Cache) software may speed up repeated compilation even more, e.g. during code development. After the initial build, whenever you edit LAMMPS source files, enable -or disable packages, change compiler flags or build options, -you must re-compile and relink the LAMMPS executable with ``cmake --build .``. -If the compilation fails for some reason, try running ``cmake .`` and -then compile again. The included dependency tracking should make certain -that only the necessary subset of files are re-compiled. +or disable packages, change compiler flags or build options, you must +re-compile and relink the LAMMPS executable with ``cmake --build .`` (or +``make``). If the compilation fails for some reason, try running +``cmake .`` and then compile again. The included dependency tracking +should make certain that only the necessary subset of files are +re-compiled. You can also delete compiled objects, libraries and +executables with ``cmake --build . clean`` (or ``make clean``). After compilation, you may optionally install the LAMMPS executable into your system with: diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 21e99d69be..474e1fb833 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -1,15 +1,15 @@ Development build options (CMake only) ====================================== -The CMake build of LAMMPS has a few extra options which are useful during -development, testing or debugging. +The CMake build procedure of LAMMPS offers a few extra options which are +useful during development, testing or debugging. ---------- .. _compilation: Verify compilation flags ------------------------------------------- +------------------------ Sometimes it is necessary to verify the complete sequence of compilation flags generated by the CMake build. To enable a more verbose output during @@ -30,7 +30,7 @@ Another way of doing this without reconfiguration is calling make with variable .. _sanitizer: Address, Undefined Behavior, and Thread Sanitizer Support -------------------------------------------------------------------------- +--------------------------------------------------------- Compilers such as GCC and Clang support generating instrumented binaries which use different sanitizer libraries to detect problems in code @@ -41,10 +41,11 @@ during run-time. They can detect issues like: - `data races `_ Please note that this kind of instrumentation usually comes with a small -performance hit (much less than using tools like `Valgrind `_). -The to enable these features additional compiler flags need to be added -to the compilation and linking stages. This is most easily done through -setting the ``CMAKE_TUNE_FLAGS`` variable during configuration. Examples: +performance hit (much less than using tools like `Valgrind +`_). The to enable these features additional +compiler flags need to be added to the compilation and linking stages. +This is most easily done through setting the ``CMAKE_TUNE_FLAGS`` +variable during configuration. Examples: .. code-block:: bash @@ -52,8 +53,6 @@ setting the ``CMAKE_TUNE_FLAGS`` variable during configuration. Examples: -D CMAKE_TUNE_FLAGS=-fsanitize=undefined # enable undefined behavior sanitizer -D CMAKE_TUNE_FLAGS=-fsanitize=thread # enable thread sanitizer -.. _valgrind: https://valgrind.org - ---------- .. _testing: @@ -75,24 +74,26 @@ developers can run the tests directly on their workstation. -D LAMMPS_TESTING_SOURCE_DIR=path # path to lammps-testing repository (option if in custom location) -D LAMMPS_TESTING_GIT_TAG=value # version of lammps-testing repository that should be used, value = master (default) or custom git commit or tag -If you enable testing in the CMake build it will create an additional target called "test". You can run them with: +If you enable testing in the CMake build it will create an additional +target called "test". You can run them with: .. code-block:: bash - make test + cmake --build . test The test cases used come from the lammps-testing repository. They are -derivatives of the examples folder with some modifications to make the run -faster. +derivatives of the examples folder with some modifications to make the +run faster. -You can also collect code coverage metrics while running the tests by enabling -coverage support during building. +You can also collect code coverage metrics while running the tests by +enabling coverage support during building. .. code-block:: bash -D ENABLE_COVERAGE=value # enable coverage measurements, value = no (default) or yes -This will also add the following targets to generate coverage reports after running the LAMMPS executable: +This will also add the following targets to generate coverage reports +after running the LAMMPS executable: .. code-block:: bash @@ -100,7 +101,8 @@ This will also add the following targets to generate coverage reports after runn make gen_coverage_html # generate coverage report in HTML format make gen_coverage_xml # generate coverage report in XML format -These reports require GCOVR to be installed. The easiest way to do this to install it via pip: +These reports require GCOVR to be installed. The easiest way to do this +to install it via pip: .. code-block:: bash -- GitLab From b8b1e60b37629b3a2187e6928761a1af2101a84f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Apr 2020 01:13:46 -0400 Subject: [PATCH 111/235] describe various abstract build targets for CMake --- doc/src/Howto_cmake.rst | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index 5fbb621e42..db7b88dc3d 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -404,6 +404,38 @@ this scenario it is particularly convenient to do the second configuration step using either the text mode or graphical user interface (``ccmake`` or ``cmake-gui``). +Compilation and build targets +----------------------------- + +The actual compilation will be started by running the selected build +command (on Linux this is by default ``make``, see below how to select +alternatives). You can also use the portable command ``cmake --build .`` +which will adapt to whatever the selected build command is. +This is particularly convenient, if you have set a custom build command +via the ``CMAKE_MAKE_PROGRAM`` variable. + +When calling the build program, you can also select which "target" is to +be build through appending the name of the target to the build command. +Example: ``cmake --build . all``. The following abstract targets are available: + +.. list-table:: + :header-rows: 1 + + * - Target + - Description + * - ``all`` + - build "everything" (default) + * - ``lammps`` + - build the LAMMPS library and executable + * - ``doc`` + - build the HTML documentation (if configured) + * - ``install`` + - install all target files into folders in ``CMAKE_INSTALL_PREFIX`` + * - ``test`` + - run some simple tests (if configured with ``-D ENABLE_TESTING=on``) + * - ``clean`` + - remove all generated files + Choosing generators ------------------- -- GitLab From dc7853956accacba5288cc09ee952210296c4a35 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Apr 2020 06:01:07 -0400 Subject: [PATCH 112/235] remove trailing whitespace --- src/SPIN/compute_spin.cpp | 12 ++++++------ src/SPIN/compute_spin.h | 8 ++++---- 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index fc1b582f43..94eff27f53 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -48,7 +48,7 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : vector_flag = 1; size_vector = 6; extvector = 0; - + // initialize the magnetic interaction flags pair_spin_flag = 0; @@ -79,7 +79,7 @@ void ComputeSpin::init() precession_spin_flag = 0; // set ptrs on Pair/Spin styles - + // loop 1: obtain # of Pairs, and # of Pair/Spin styles if (force->pair_match("spin",0,0)) { // only one Pair/Spin style @@ -129,7 +129,7 @@ void ComputeSpin::init() long_spin_flag = 1; } } - + // ptrs FixPrecessionSpin classes int iforce; @@ -179,13 +179,13 @@ void ComputeSpin::compute_vector() mag[0] += sp[i][0]; mag[1] += sp[i][1]; mag[2] += sp[i][2]; - + // update magnetic precession energies - + if (precession_spin_flag) { magenergy += lockprecessionspin->emag[i]; } - + // update magnetic pair interactions if (pair_spin_flag) { diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h index 2ff0ba8eee..d98a61bb39 100644 --- a/src/SPIN/compute_spin.h +++ b/src/SPIN/compute_spin.h @@ -35,13 +35,13 @@ class ComputeSpin : public Compute { int pair_spin_flag; // magnetic pair flags int long_spin_flag; // magnetic long-range flag int precession_spin_flag; // magnetic precession flags - + double kb,hbar; - + // pointers to magnetic fixes - + class FixPrecessionSpin *lockprecessionspin; - + // pointers to magnetic pair styles int npairs, npairspin; // # of pairs, and # of spin pairs -- GitLab From da36b252cc4c0b1127839ab9eeea1e9fcfc8bc47 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Apr 2020 06:08:10 -0400 Subject: [PATCH 113/235] remove even more trailing whitespace --- src/SPIN/fix_precession_spin.cpp | 4 ++-- src/SPIN/fix_precession_spin.h | 4 ++-- src/SPIN/pair_spin.cpp | 4 ++-- src/SPIN/pair_spin.h | 4 ++-- src/SPIN/pair_spin_dipole_cut.cpp | 2 +- src/SPIN/pair_spin_dipole_long.cpp | 4 ++-- src/SPIN/pair_spin_dmi.cpp | 2 +- src/SPIN/pair_spin_exchange.cpp | 6 +++--- src/SPIN/pair_spin_magelec.cpp | 2 +- src/SPIN/pair_spin_neel.cpp | 8 ++++---- 10 files changed, 20 insertions(+), 20 deletions(-) diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 9785c55ed6..b788d27d05 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -261,12 +261,12 @@ void FixPrecessionSpin::post_force(int /* vflag */) double spi[4], fmi[3], epreci; // checking size of emag - + if (nlocal_max < nlocal) { // grow emag lists if necessary nlocal_max = nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); } - + eflag = 0; eprec = 0.0; for (int i = 0; i < nlocal; i++) { diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index e13aa446c8..9c3c616077 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -41,7 +41,7 @@ class FixPrecessionSpin : public Fix { int zeeman_flag, aniso_flag, cubic_flag; void compute_single_precession(int, double *, double *); - + // zeeman calculations void compute_zeeman(int, double *); @@ -58,7 +58,7 @@ class FixPrecessionSpin : public Fix { double compute_cubic_energy(double *); // storing magnetic energies - + int nlocal_max; // max nlocal (for list size) double *emag; // energy list diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index d52a52ad0c..b0965d1271 100644 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -87,8 +87,8 @@ void PairSpin::init_style() if (!have_fix && (comm->me == 0)) error->warning(FLERR,"Using spin pair style without nve/spin or neb/spin"); - // check if newton pair is on - + // check if newton pair is on + if ((force->newton_pair == 0) && (comm->me == 0)) error->all(FLERR,"Pair style spin requires newton pair on"); diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index a9f3b37077..8bbb27ed06 100644 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -31,9 +31,9 @@ friend class FixNVESpin; virtual void compute(int, int) {} virtual void compute_single_pair(int, double *) {} - + // storing magnetic energies - + int nlocal_max; // max nlocal (for list size) double *emag; // energy list diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index 8851728721..cdae3c0bab 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -187,7 +187,7 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) firstneigh = list->firstneigh; // checking size of emag - + if (nlocal_max < nlocal) { // grow emag lists if necessary nlocal_max = nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index 2cce3acd72..aeb916cfae 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -214,7 +214,7 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) firstneigh = list->firstneigh; // checking size of emag - + if (nlocal_max < nlocal) { // grow emag lists if necessary nlocal_max = nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); @@ -230,7 +230,7 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; itype = type[i]; - + jlist = firstneigh[i]; jnum = numneigh[i]; xi[0] = x[i][0]; diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 67d4024028..c6b0564463 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -193,7 +193,7 @@ void PairSpinDmi::compute(int eflag, int vflag) firstneigh = list->firstneigh; // checking size of emag - + if (nlocal_max < nlocal) { // grow emag lists if necessary nlocal_max = nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 49368fcc93..5c5d5cb1a4 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -178,7 +178,7 @@ void PairSpinExchange::compute(int eflag, int vflag) firstneigh = list->firstneigh; // checking size of emag - + if (nlocal_max < nlocal) { // grow emag lists if necessary nlocal_max = nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); @@ -400,13 +400,13 @@ void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double ei // double energy = 0.0; // itype = type[i]; // jtype = type[j]; -// +// // Jex = J1_mech[itype][jtype]; // ra = rsq/J3[itype][jtype]/J3[itype][jtype]; // Jex = 4.0*Jex*ra; // Jex *= (1.0-J2[itype][jtype]*ra); // Jex *= exp(-ra); -// +// // energy = Jex*(spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); // return energy; // } diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index fc7e75a427..741305fbf4 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -187,7 +187,7 @@ void PairSpinMagelec::compute(int eflag, int vflag) firstneigh = list->firstneigh; // checking size of emag - + if (nlocal_max < nlocal) { // grow emag lists if necessary nlocal_max = nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 7133606f91..4fd8ecc215 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -192,7 +192,7 @@ void PairSpinNeel::compute(int eflag, int vflag) firstneigh = list->firstneigh; // checking size of emag - + if (nlocal_max < nlocal) { // grow emag lists if necessary nlocal_max = nlocal; memory->grow(emag,nlocal_max,"pair/spin:emag"); @@ -214,7 +214,7 @@ void PairSpinNeel::compute(int eflag, int vflag) spi[1] = sp[i][1]; spi[2] = sp[i][2]; emag[i] = 0.0; - + // loop on neighbors for (jj = 0; jj < jnum; jj++) { @@ -399,7 +399,7 @@ void PairSpinNeel::compute_neel(int i, int j, double rsq, double eij[3], double q2r = -2.0*qr/5.0; // pseudo-dipolar component - + eij_si = eij[0]*spi[0] + eij[1]*spi[1] + eij[2]*spi[2]; eij_sj = eij[0]*spj[0] + eij[1]*spj[1] + eij[2]*spj[2]; si_sj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2]; @@ -573,7 +573,7 @@ void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], do /* ---------------------------------------------------------------------- */ -double PairSpinNeel::compute_neel_energy(int i, int j, double rsq, double eij[3], double spi[3], double spj[3]) +double PairSpinNeel::compute_neel_energy(int i, int j, double rsq, double eij[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; -- GitLab From dcbf9f7d1709946da9ed31dfb68974a0df63f4a8 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 14 Apr 2020 12:16:28 -0600 Subject: [PATCH 114/235] cmake: improve exported target --- cmake/CMakeLists.txt | 2 + cmake/LAMMPSConfig.cmake.in | 87 +++++++++++++++++-------------------- 2 files changed, 41 insertions(+), 48 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index e28bab6385..5c695d4002 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -541,6 +541,8 @@ endforeach() configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY) install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig) install(EXPORT LAMMPS_Targets FILE LAMMPS_Targets.cmake NAMESPACE LAMMPS:: DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS) +file(GLOB MODULE_FILES ${CMAKE_CURRENT_SOURCE_DIR}/Modules/Find*.cmake) +install(FILES ${MODULE_FILES} DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS) include(CMakePackageConfigHelpers) configure_file(LAMMPSConfig.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfig.cmake @ONLY) write_basic_package_version_file("LAMMPSConfigVersion.cmake" VERSION ${PROJECT_VERSION} COMPATIBILITY ExactVersion) diff --git a/cmake/LAMMPSConfig.cmake.in b/cmake/LAMMPSConfig.cmake.in index fac56efba2..6abeb202f7 100644 --- a/cmake/LAMMPSConfig.cmake.in +++ b/cmake/LAMMPSConfig.cmake.in @@ -1,23 +1,14 @@ +set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_LIST_DIR}) include(CMakeFindDependencyMacro) if(@BUILD_MPI@) find_dependency(MPI REQUIRED CXX) endif() +if(@BUILD_OMP@) + find_dependency(OpenMP REQUIRED) +endif() if(@PKG_KSPACE@) if(@FFT@ STREQUAL "FFTW3") - if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3) - add_library(FFTW3::FFTW3 UNKNOWN IMPORTED) - set_target_properties(FFTW3::FFTW3 PROPERTIES - IMPORTED_LINK_INTERFACE_LANGUAGES "C" - IMPORTED_LOCATION "@FFTW3_LIBRARY@" - INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_INCLUDE_DIRS@") - endif() - if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F) - add_library(FFTW3F::FFTW3F UNKNOWN IMPORTED) - set_target_properties(FFTW3F::FFTW3F PROPERTIES - IMPORTED_LINK_INTERFACE_LANGUAGES "C" - IMPORTED_LOCATION "@FFTW3F_LIBRARY@" - INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_INCLUDE_DIRS@") - endif() + find_dependency(@FFTW@ REQUIRED MODULE) endif() endif() if(NOT @BUILD_SHARED_LIBS@) @@ -28,36 +19,20 @@ if(NOT @BUILD_SHARED_LIBS@) find_dependency(PNG REQUIRED) find_dependency(ZLIB REQUIRED) endif() - if(@PKG_KIM@ AND NOT @DOWNLOAD_KIM@) + if(@PKG_KIM@) find_dependency(PkgConfig REQUIRED) pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=@KIM-API_MIN_VERSION@) if(@CURL_FOUND@) find_dependency(CURL REQUIRED) endif() endif() - if(@PKG_USER-SMD@ AND NOT @DOWNLOAD_EIGEN3@) + if(@PKG_USER-SMD@) find_dependency(Eigen3 NO_MODULE REQUIRED) endif() - if(@PKG_KSPACE@) - if(@FFT@ STREQUAL "FFTW3" AND @FFT_FFTW_THREADS@) - if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3_OMP) - add_library(FFTW3::FFTW3_OMP UNKNOWN IMPORTED) - set_target_properties(FFTW3::FFTW3_OMP PROPERTIES - IMPORTED_LINK_INTERFACE_LANGUAGES "C" - IMPORTED_LOCATION "@FFTW3_OMP_LIBRARY@" - INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_OMP_INCLUDE_DIRS@") - endif() - if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F_OMP) - add_library(FFTW3F::FFTW3F_OMP UNKNOWN IMPORTED) - set_target_properties(FFTW3F::FFTW3F_OMP PROPERTIES - IMPORTED_LINK_INTERFACE_LANGUAGES "C" - IMPORTED_LOCATION "@FFTW3F_OMP_LIBRARY@" - INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_OMP_INCLUDE_DIRS@") - endif() - endif() - endif() - if(@PKG_USER-SCAFACOS@ AND NOT @DOWNLOAD_SCAFACOS@) + if(@PKG_USER-SCAFACOS@) find_dependency(PkgConfig REQUIRED) + find_ependency(GSL REQUIRED) + find_dependency(MPI REQUIRED C Fortran) pkg_check_modules(SCAFACOS REQUIRED IMPORTED_TARGET scafacos) endif() if(@PKG_PYTHON@ AND NOT CMAKE_VERSION VERSION_LESS 3.12) @@ -71,26 +46,42 @@ if(NOT @BUILD_SHARED_LIBS@) find_dependency(Kokkos 3 REQUIRED) endif() endif() - if(@PKG_VORONOI@ AND NOT @DOWNLOAD_VORO@) - if(NOT TARGET VORO::VORO) - add_library(VORO::VORO UNKNOWN IMPORTED) - set_target_properties(VORO::VORO PROPERTIES - IMPORTED_LOCATION "@VORO_LIBRARY@" - INTERFACE_INCLUDE_DIRECTORIES "@VORO_INCLUDE_DIR@") - endif() + if(@PKG_VORONOI@) + find_dependency(VORO REQUIRED) endif() if(@PKG_USER-INTEL@) if(@INTEL_LRT_MODE@ STREQUAL "THREADS") find_dependency(Threads REQUIRED) endif() if(@TBB_MALLOC_FOUND@) - if(NOT TARGET TBB::TBB_MALLOC) - add_library(TBB::TBB_MALLOC UNKNOWN IMPORTED) - set_target_properties(TBB::TBB_MALLOC PROPERTIES - IMPORTED_LOCATION "@TBB_MALLOC_LIBRARY@" - INTERFACE_INCLUDE_DIRECTORIES "@TBB_MALLOC_INCLUDE_DIR@") - endif() + find_ependency(TBB_MALLOC REQUIRED) endif() endif() + if(@PKG_USER-ADIOS@) + find_ependency(ADIOS2 REQUIRED) + endif() + if(@PKG_LATTE@) + find_ependency(LATTE REQUIRED) + endif() + if(@PKG_MESSAGE@) + if(@MESSAGE_ZMQ@) + find_ependency(ZMQ REQUIRED) + endif() + endif() + if(@PKG_MSCG@) + find_ependency(GSL REQUIRED) + find_ependency(MSCG REQUIRED) + endif() + if(@USER-NETCDF@) + if(@NETCDF_FOUND@) + find_ependency(NetCDF REQUIRED) + endif() + if(@PNETCDF_FOUND@) + find_ependency(PNetCDF REQUIRED) + endif() + endif() + if(@PKG_QUIP@) + find_ependency(QUIP REQUIRED) + endif() endif() include("${CMAKE_CURRENT_LIST_DIR}/LAMMPS_Targets.cmake") -- GitLab From be1f3073847b94575a63a6e8efb6fa5f2457ee2c Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Tue, 14 Apr 2020 16:57:04 -0400 Subject: [PATCH 115/235] Add defines to build Lepton with MSVC and traditional make --- lib/colvars/Makefile.common | 18 +++++++++++++++++- 1 file changed, 17 insertions(+), 1 deletion(-) diff --git a/lib/colvars/Makefile.common b/lib/colvars/Makefile.common index 0482cff74a..2f2e2beffb 100644 --- a/lib/colvars/Makefile.common +++ b/lib/colvars/Makefile.common @@ -61,7 +61,7 @@ ifeq ($(COLVARS_LEPTON),no) LEPTON_INCFLAGS = COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o) else -LEPTON_INCFLAGS = -Ilepton/include -DLEPTON +LEPTON_INCFLAGS = -Ilepton/include -DLEPTON -DLEPTON_USE_STATIC_LIBRARIES COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o) $(LEPTON_SRCS:.cpp=.o) endif @@ -82,4 +82,20 @@ Makefile.deps: $(COLVARS_SRCS) done include Makefile.deps + +# Exceptions to pattern rule above for Lepton objects + +lepton/src/CompiledExpression.o: lepton/src/CompiledExpression.cpp + $(CXX) $(CXXFLAGS) -Ilepton/include -DLEPTON_BUILDING_STATIC_LIBRARY -c -o $@ $< +lepton/src/ExpressionProgram.o: lepton/src/ExpressionProgram.cpp + $(CXX) $(CXXFLAGS) -Ilepton/include -DLEPTON_BUILDING_STATIC_LIBRARY -c -o $@ $< +lepton/src/ExpressionTreeNode.o: lepton/src/ExpressionTreeNode.cpp + $(CXX) $(CXXFLAGS) -Ilepton/include -DLEPTON_BUILDING_STATIC_LIBRARY -c -o $@ $< +lepton/src/Operation.o: lepton/src/Operation.cpp + $(CXX) $(CXXFLAGS) -Ilepton/include -DLEPTON_BUILDING_STATIC_LIBRARY -c -o $@ $< +lepton/src/ParsedExpression.o: lepton/src/ParsedExpression.cpp + $(CXX) $(CXXFLAGS) -Ilepton/include -DLEPTON_BUILDING_STATIC_LIBRARY -c -o $@ $< +lepton/src/Parser.o: lepton/src/Parser.cpp + $(CXX) $(CXXFLAGS) -Ilepton/include -DLEPTON_BUILDING_STATIC_LIBRARY -c -o $@ $< + include Makefile.lepton.deps # Hand-generated -- GitLab From f5eb1c5b9de12f34df955bfc21a26d8934a98e83 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 14 Apr 2020 15:15:16 -0600 Subject: [PATCH 116/235] cmake: OpenMP dep is not public --- cmake/LAMMPSConfig.cmake.in | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cmake/LAMMPSConfig.cmake.in b/cmake/LAMMPSConfig.cmake.in index 6abeb202f7..7cd782b3b8 100644 --- a/cmake/LAMMPSConfig.cmake.in +++ b/cmake/LAMMPSConfig.cmake.in @@ -3,15 +3,15 @@ include(CMakeFindDependencyMacro) if(@BUILD_MPI@) find_dependency(MPI REQUIRED CXX) endif() -if(@BUILD_OMP@) - find_dependency(OpenMP REQUIRED) -endif() if(@PKG_KSPACE@) if(@FFT@ STREQUAL "FFTW3") find_dependency(@FFTW@ REQUIRED MODULE) endif() endif() if(NOT @BUILD_SHARED_LIBS@) + if(@BUILD_OMP@) + find_dependency(OpenMP REQUIRED) + endif() if(@WITH_JPEG@) find_dependency(JPEG REQUIRED) endif() -- GitLab From 677f5cc99721f4bff553c95879b26c3c4e22252c Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 14 Apr 2020 15:22:20 -0600 Subject: [PATCH 117/235] C3 JT 041420 --- src/KOKKOS/min_cg_kokkos.cpp | 12 ++++++++++-- src/KOKKOS/min_kokkos.cpp | 31 ++++++++++++++++++++++++++++--- src/KOKKOS/min_kokkos.h | 1 + 3 files changed, 39 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/min_cg_kokkos.cpp b/src/KOKKOS/min_cg_kokkos.cpp index 47a4513bc0..23954705ef 100644 --- a/src/KOKKOS/min_cg_kokkos.cpp +++ b/src/KOKKOS/min_cg_kokkos.cpp @@ -19,6 +19,7 @@ #include "timer.h" #include "atom_kokkos.h" #include "atom_masks.h" +#include "error.h" #include "fix_minimize_kokkos.h" using namespace LAMMPS_NS; @@ -42,7 +43,7 @@ MinCGKokkos::MinCGKokkos(LAMMPS *lmp) : MinLineSearchKokkos(lmp) int MinCGKokkos::iterate(int maxiter) { int fail,ntimestep; - double beta,gg,dot[2],dotall[2]; + double beta,gg,dot[2],dotall[2],fdotf; fix_minimize_kk->k_vectors.sync(); fix_minimize_kk->k_vectors.modify(); @@ -111,7 +112,14 @@ int MinCGKokkos::iterate(int maxiter) dot[1] = sdot.d1; MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world); - if (dotall[0] < update->ftol*update->ftol) return FTOL; + fdotf = 0.0; + if (update->ftol > 0.0) { + if (normstyle == MAX) fdotf = fnorm_max(); // max force norm + else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm + else if (normstyle == TWO) fdotf = dotall[0]; // same as fnorm_sqr(), Euclidean force 2-norm + else error->all(FLERR,"Illegal min_modify command"); + if (fdotf < update->ftol*update->ftol) return FTOL; + } // update new search direction h from new f = -Grad(x) and old g // this is Polak-Ribieri formulation diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp index 79ddbbab84..30b362dc51 100644 --- a/src/KOKKOS/min_kokkos.cpp +++ b/src/KOKKOS/min_kokkos.cpp @@ -236,7 +236,7 @@ void MinKokkos::setup(int flag) einitial = ecurrent; fnorm2_init = sqrt(fnorm_sqr()); - fnorminf_init = fnorm_inf(); + fnorminf_init = sqrt(fnorm_inf()); } /* ---------------------------------------------------------------------- @@ -345,7 +345,7 @@ void MinKokkos::setup_minimal(int flag) einitial = ecurrent; fnorm2_init = sqrt(fnorm_sqr()); - fnorminf_init = fnorm_inf(); + fnorminf_init = sqrt(fnorm_inf()); } /* ---------------------------------------------------------------------- @@ -620,7 +620,7 @@ double MinKokkos::fnorm_inf() auto l_fvec = fvec; Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(int i, double& local_norm_inf) { - local_norm_inf = MAX(fabs(l_fvec[i]),local_norm_inf); + local_norm_inf = MAX(l_fvec[i]*l_fvec[i],local_norm_inf); },Kokkos::Max(local_norm_inf)); } @@ -629,3 +629,28 @@ double MinKokkos::fnorm_inf() return norm_inf; } + +/* ---------------------------------------------------------------------- + compute and return ||force||_max (inf norm per-vector) +------------------------------------------------------------------------- */ + +double MinKokkos::fnorm_max() +{ + + double local_norm_max = 0.0; + { + // local variables for lambda capture + + auto l_fvec = fvec; + + Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(int i, double& local_norm_max) { + double fdotf = l_fvec[i]*l_fvec[i]+l_fvec[i+1]*l_fvec[i+1]+l_fvec[i+2]*l_fvec[i+2]; + local_norm_max = MAX(fdotf,local_norm_max); + },Kokkos::Max(local_norm_max)); + } + + double norm_max = 0.0; + MPI_Allreduce(&local_norm_max,&norm_max,1,MPI_DOUBLE,MPI_MAX,world); + + return norm_max; +} diff --git a/src/KOKKOS/min_kokkos.h b/src/KOKKOS/min_kokkos.h index 49cd1d1849..da61d62d43 100644 --- a/src/KOKKOS/min_kokkos.h +++ b/src/KOKKOS/min_kokkos.h @@ -29,6 +29,7 @@ class MinKokkos : public Min { void run(int); double fnorm_sqr(); double fnorm_inf(); + double fnorm_max(); virtual void init_style() {} virtual void setup_style() = 0; -- GitLab From 250e3892f821211402379eb3148d7bc5df0a1cca Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Tue, 14 Apr 2020 17:07:14 -0400 Subject: [PATCH 118/235] Add defines to build Lepton with MSVC and CMake --- cmake/Modules/Packages/USER-COLVARS.cmake | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/cmake/Modules/Packages/USER-COLVARS.cmake b/cmake/Modules/Packages/USER-COLVARS.cmake index 281b497dea..31e64e3790 100644 --- a/cmake/Modules/Packages/USER-COLVARS.cmake +++ b/cmake/Modules/Packages/USER-COLVARS.cmake @@ -12,6 +12,8 @@ if(COLVARS_LEPTON) if(NOT BUILD_SHARED_LIBS) install(TARGETS lepton EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) endif() + # Change the define below to LEPTON_BUILDING_SHARED_LIBRARY when linking Lepton as a DLL with MSVC + target_compile_definitions(lepton PRIVATE -DLEPTON_BUILDING_STATIC_LIBRARY) set_target_properties(lepton PROPERTIES OUTPUT_NAME lammps_lepton${LAMMPS_MACHINE}) target_include_directories(lepton PRIVATE ${LEPTON_DIR}/include) endif() @@ -27,6 +29,8 @@ target_link_libraries(lammps PRIVATE colvars) if(COLVARS_LEPTON) target_link_libraries(lammps PRIVATE lepton) - target_compile_options(colvars PRIVATE -DLEPTON) + target_compile_definitions(colvars PRIVATE -DLEPTON) + # Disable the line below when linking Lepton as a DLL with MSVC + target_compile_definitions(colvars PRIVATE -DLEPTON_USE_STATIC_LIBRARIES) target_include_directories(colvars PUBLIC ${LEPTON_DIR}/include) endif() -- GitLab From 5eee4cb1baff91392d4b09a0a472d2fb484ba022 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 14 Apr 2020 15:44:15 -0600 Subject: [PATCH 119/235] C4 JT 041420 - reran all SPIN examples --- ...n.bfo.g++.1 => log.14Apr20.spin.bfo.g++.1} | 48 +++--- ...n.bfo.g++.4 => log.14Apr20.spin.bfo.g++.4} | 46 +++--- ...++.1 => log.14Apr20.spin.cobalt_fcc.g++.1} | 78 +++++----- ...++.4 => log.14Apr20.spin.cobalt_fcc.g++.4} | 94 ++++++------ .../log.14Apr20.spin.cobalt_hcp.g++.1 | 142 ++++++++++++++++++ .../log.14Apr20.spin.cobalt_hcp.g++.4 | 142 ++++++++++++++++++ .../log.30Mar20.spin.cobalt_hcp.g++.1 | 138 ----------------- .../log.30Mar20.spin.cobalt_hcp.g++.4 | 138 ----------------- ...=> log.14Apr20.spin.iron_dipole_cut.g++.1} | 30 ++-- ...=> log.14Apr20.spin.iron_dipole_cut.g++.4} | 30 ++-- ... log.14Apr20.spin.iron_dipole_ewald.g++.1} | 36 +++-- ... log.14Apr20.spin.iron_dipole_ewald.g++.4} | 38 ++--- ...> log.14Apr20.spin.iron_dipole_pppm.g++.1} | 32 ++-- ...> log.14Apr20.spin.iron_dipole_pppm.g++.4} | 32 ++-- .../SPIN/iron/log.14Apr20.spin.iron.g++.1 | 141 +++++++++++++++++ .../SPIN/iron/log.14Apr20.spin.iron.g++.4 | 141 +++++++++++++++++ ...++.1 => log.14Apr20.spin.iron_cubic.g++.1} | 78 +++++----- ...++.4 => log.14Apr20.spin.iron_cubic.g++.4} | 78 +++++----- .../SPIN/iron/log.30Mar20.spin.iron.g++.1 | 137 ----------------- .../SPIN/iron/log.30Mar20.spin.iron.g++.4 | 137 ----------------- .../SPIN/nickel/log.14Apr20.spin.nickel.g++.1 | 141 +++++++++++++++++ .../SPIN/nickel/log.14Apr20.spin.nickel.g++.4 | 141 +++++++++++++++++ .../log.14Apr20.spin.nickel_cubic.g++.1 | 142 ++++++++++++++++++ .../log.14Apr20.spin.nickel_cubic.g++.4 | 142 ++++++++++++++++++ .../SPIN/nickel/log.30Mar20.spin.nickel.g++.1 | 137 ----------------- .../SPIN/nickel/log.30Mar20.spin.nickel.g++.4 | 137 ----------------- .../log.30Mar20.spin.nickel_cubic.g++.1 | 138 ----------------- .../log.30Mar20.spin.nickel_cubic.g++.4 | 138 ----------------- ...g++.1 => log.14Apr20.spin.read_data.g++.1} | 36 ++--- ...g++.4 => log.14Apr20.spin.read_data.g++.4} | 36 ++--- ...t.g++.1 => log.14Apr20.spin.restart.g++.1} | 38 ++--- ...t.g++.4 => log.14Apr20.spin.restart.g++.4} | 36 ++--- ...1 => log.14Apr20.spin.write_restart.g++.1} | 46 +++--- ...4 => log.14Apr20.spin.write_restart.g++.4} | 46 +++--- .../read_restart/restart_hcp_cobalt.equil | Bin 60893 -> 60909 bytes examples/SPIN/run_spin_examples.sh | 2 +- ....g++.1 => log.14Apr20.spin.setforce.g++.1} | 48 +++--- ....g++.4 => log.14Apr20.spin.setforce.g++.4} | 48 +++--- ...n.g++.1 => log.14Apr20.spin.bfo_min.g++.1} | 68 +++++---- ...n.g++.4 => log.14Apr20.spin.bfo_min.g++.4} | 66 ++++---- ...++.1 => log.14Apr20.spin.bfo_min_cg.g++.1} | 46 +++--- ...++.4 => log.14Apr20.spin.bfo_min_cg.g++.4} | 46 +++--- ...1 => log.14Apr20.spin.bfo_min_lbfgs.g++.1} | 45 +++--- ...4 => log.14Apr20.spin.bfo_min_lbfgs.g++.4} | 44 +++--- ....g++.1 => log.14Apr20.spin.iron_min.g++.1} | 44 +++--- ....g++.4 => log.14Apr20.spin.iron_min.g++.4} | 46 +++--- 46 files changed, 1850 insertions(+), 1743 deletions(-) rename examples/SPIN/bfo/{log.30Mar20.spin.bfo.g++.1 => log.14Apr20.spin.bfo.g++.1} (65%) rename examples/SPIN/bfo/{log.30Mar20.spin.bfo.g++.4 => log.14Apr20.spin.bfo.g++.4} (65%) rename examples/SPIN/cobalt_fcc/{log.30Mar20.spin.cobalt_fcc.g++.1 => log.14Apr20.spin.cobalt_fcc.g++.1} (66%) rename examples/SPIN/cobalt_fcc/{log.30Mar20.spin.cobalt_fcc.g++.4 => log.14Apr20.spin.cobalt_fcc.g++.4} (55%) create mode 100644 examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.1 create mode 100644 examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.4 delete mode 100644 examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 delete mode 100644 examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4 rename examples/SPIN/dipole_spin/{log.30Mar20.spin.iron_dipole_cut.g++.1 => log.14Apr20.spin.iron_dipole_cut.g++.1} (75%) rename examples/SPIN/dipole_spin/{log.30Mar20.spin.iron_dipole_cut.g++.4 => log.14Apr20.spin.iron_dipole_cut.g++.4} (75%) rename examples/SPIN/dipole_spin/{log.30Mar20.spin.iron_dipole_ewald.g++.1 => log.14Apr20.spin.iron_dipole_ewald.g++.1} (74%) rename examples/SPIN/dipole_spin/{log.30Mar20.spin.iron_dipole_ewald.g++.4 => log.14Apr20.spin.iron_dipole_ewald.g++.4} (73%) rename examples/SPIN/dipole_spin/{log.30Mar20.spin.iron_dipole_pppm.g++.1 => log.14Apr20.spin.iron_dipole_pppm.g++.1} (77%) rename examples/SPIN/dipole_spin/{log.30Mar20.spin.iron_dipole_pppm.g++.4 => log.14Apr20.spin.iron_dipole_pppm.g++.4} (76%) create mode 100644 examples/SPIN/iron/log.14Apr20.spin.iron.g++.1 create mode 100644 examples/SPIN/iron/log.14Apr20.spin.iron.g++.4 rename examples/SPIN/iron/{log.30Mar20.spin.iron_cubic.g++.1 => log.14Apr20.spin.iron_cubic.g++.1} (65%) rename examples/SPIN/iron/{log.30Mar20.spin.iron_cubic.g++.4 => log.14Apr20.spin.iron_cubic.g++.4} (65%) delete mode 100644 examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 delete mode 100644 examples/SPIN/iron/log.30Mar20.spin.iron.g++.4 create mode 100644 examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.1 create mode 100644 examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.4 create mode 100644 examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.1 create mode 100644 examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.4 delete mode 100644 examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1 delete mode 100644 examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4 delete mode 100644 examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1 delete mode 100644 examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4 rename examples/SPIN/read_restart/{log.30Mar20.spin.read_data.g++.1 => log.14Apr20.spin.read_data.g++.1} (61%) rename examples/SPIN/read_restart/{log.30Mar20.spin.read_data.g++.4 => log.14Apr20.spin.read_data.g++.4} (61%) rename examples/SPIN/read_restart/{log.30Mar20.spin.restart.g++.1 => log.14Apr20.spin.restart.g++.1} (63%) rename examples/SPIN/read_restart/{log.30Mar20.spin.restart.g++.4 => log.14Apr20.spin.restart.g++.4} (62%) rename examples/SPIN/read_restart/{log.30Mar20.spin.write_restart.g++.1 => log.14Apr20.spin.write_restart.g++.1} (62%) rename examples/SPIN/read_restart/{log.30Mar20.spin.write_restart.g++.4 => log.14Apr20.spin.write_restart.g++.4} (62%) rename examples/SPIN/setforce_spin/{log.30Mar20.spin.setforce.g++.1 => log.14Apr20.spin.setforce.g++.1} (69%) rename examples/SPIN/setforce_spin/{log.30Mar20.spin.setforce.g++.4 => log.14Apr20.spin.setforce.g++.4} (69%) rename examples/SPIN/spinmin/{log.30Mar20.spin.bfo_min.g++.1 => log.14Apr20.spin.bfo_min.g++.1} (51%) rename examples/SPIN/spinmin/{log.30Mar20.spin.bfo_min.g++.4 => log.14Apr20.spin.bfo_min.g++.4} (52%) rename examples/SPIN/spinmin/{log.30Mar20.spin.bfo_min_cg.g++.1 => log.14Apr20.spin.bfo_min_cg.g++.1} (64%) rename examples/SPIN/spinmin/{log.30Mar20.spin.bfo_min_cg.g++.4 => log.14Apr20.spin.bfo_min_cg.g++.4} (64%) rename examples/SPIN/spinmin/{log.30Mar20.spin.bfo_min_lbfgs.g++.1 => log.14Apr20.spin.bfo_min_lbfgs.g++.1} (67%) rename examples/SPIN/spinmin/{log.30Mar20.spin.bfo_min_lbfgs.g++.4 => log.14Apr20.spin.bfo_min_lbfgs.g++.4} (67%) rename examples/SPIN/spinmin/{log.30Mar20.spin.iron_min.g++.1 => log.14Apr20.spin.iron_min.g++.1} (73%) rename examples/SPIN/spinmin/{log.30Mar20.spin.iron_min.g++.4 => log.14Apr20.spin.iron_min.g++.4} (73%) diff --git a/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 b/examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.1 similarity index 65% rename from examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 rename to examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.1 index f80e8d93fd..c5ad4e70ac 100644 --- a/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 +++ b/examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # layer sc iron atoms (in the [001] plane) in bismuth oxide units metal @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00285411 secs + create_atoms CPU = 0.00263691 secs # setting mass, mag. moments, and interactions for bfo @@ -82,31 +84,31 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng - 0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967 - 50 0.01 0.0098309931 -2.0051482 -2.0051482 0 -2.0051482 - 100 0.02 0.0095903925 -3.2508773 -3.2508773 0 -3.2508773 - 150 0.03 0.0093489139 -4.4890121 -4.4890121 0 -4.4890121 - 200 0.04 0.0091051407 -5.7205892 -5.7205892 0 -5.7205892 - 250 0.05 0.0088575394 -6.9463058 -6.9463058 0 -6.9463058 - 300 0.06 0.0086053184 -8.166564 -8.166564 0 -8.166564 - 350 0.07 0.0083490959 -9.3816392 -9.3816392 0 -9.3816392 - 400 0.08 0.0080907742 -10.591802 -10.591802 0 -10.591802 - 450 0.09 0.0078327124 -11.797322 -11.797322 0 -11.797322 - 500 0.1 0.0075768488 -12.998416 -12.998416 0 -12.998416 -Loop time of 13.6445 on 1 procs for 500 steps with 5780 atoms - -Performance: 0.633 ns/day, 37.901 hours/ns, 36.645 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads + 0 0 0.010071723 -0.69133656 -0.69133656 0 -0.69133656 + 50 0.01 0.0098309931 -1.3200811 -1.3200811 0 -1.3200811 + 100 0.02 0.0095903925 -1.9446727 -1.9446727 0 -1.9446727 + 150 0.03 0.0093489139 -2.5653446 -2.5653446 0 -2.5653446 + 200 0.04 0.0091051407 -3.1824298 -3.1824298 0 -3.1824298 + 250 0.05 0.0088575394 -3.7962506 -3.7962506 0 -3.7962506 + 300 0.06 0.0086053184 -4.4070501 -4.4070501 0 -4.4070501 + 350 0.07 0.0083490959 -5.0149813 -5.0149813 0 -5.0149813 + 400 0.08 0.0080907742 -5.6201417 -5.6201417 0 -5.6201417 + 450 0.09 0.0078327124 -6.222622 -6.222622 0 -6.222622 + 500 0.1 0.0075768488 -6.8225497 -6.8225497 0 -6.8225497 +Loop time of 12.9141 on 1 procs for 500 steps with 5780 atoms + +Performance: 0.669 ns/day, 35.873 hours/ns, 38.717 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.7965 | 3.7965 | 3.7965 | 0.0 | 27.82 +Pair | 3.1844 | 3.1844 | 3.1844 | 0.0 | 24.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 0.09 -Output | 0.049061 | 0.049061 | 0.049061 | 0.0 | 0.36 -Modify | 9.7741 | 9.7741 | 9.7741 | 0.0 | 71.63 -Other | | 0.01323 | | | 0.10 +Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 0.10 +Output | 0.048014 | 0.048014 | 0.048014 | 0.0 | 0.37 +Modify | 9.6569 | 9.6569 | 9.6569 | 0.0 | 74.78 +Other | | 0.01233 | | | 0.10 Nlocal: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -124,4 +126,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:13 +Total wall time: 0:00:12 diff --git a/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 b/examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.4 similarity index 65% rename from examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 rename to examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.4 index d66ddd50d0..655bbaef8e 100644 --- a/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 +++ b/examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # layer sc iron atoms (in the [001] plane) in bismuth oxide units metal @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00101209 secs + create_atoms CPU = 0.000847816 secs # setting mass, mag. moments, and interactions for bfo @@ -82,31 +84,31 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng - 0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967 - 50 0.01 0.009830993 -2.0051482 -2.0051482 0 -2.0051482 - 100 0.02 0.0095903924 -3.2508773 -3.2508773 0 -3.2508773 - 150 0.03 0.0093489138 -4.4890121 -4.4890121 0 -4.4890121 - 200 0.04 0.0091051405 -5.7205892 -5.7205892 0 -5.7205892 - 250 0.05 0.0088575392 -6.9463058 -6.9463058 0 -6.9463058 - 300 0.06 0.0086053183 -8.166564 -8.166564 0 -8.166564 - 350 0.07 0.0083490958 -9.3816392 -9.3816392 0 -9.3816392 - 400 0.08 0.008090774 -10.591802 -10.591802 0 -10.591802 - 450 0.09 0.0078327123 -11.797322 -11.797322 0 -11.797322 - 500 0.1 0.0075768487 -12.998416 -12.998416 0 -12.998416 -Loop time of 3.88882 on 4 procs for 500 steps with 5780 atoms - -Performance: 2.222 ns/day, 10.802 hours/ns, 128.574 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads + 0 0 0.010071723 -0.69133656 -0.69133656 0 -0.69133656 + 50 0.01 0.009830993 -1.3200811 -1.3200811 0 -1.3200811 + 100 0.02 0.0095903924 -1.9446727 -1.9446727 0 -1.9446727 + 150 0.03 0.0093489138 -2.5653446 -2.5653446 0 -2.5653446 + 200 0.04 0.0091051405 -3.1824298 -3.1824298 0 -3.1824298 + 250 0.05 0.0088575392 -3.7962506 -3.7962506 0 -3.7962506 + 300 0.06 0.0086053183 -4.4070501 -4.4070501 0 -4.4070501 + 350 0.07 0.0083490958 -5.0149813 -5.0149813 0 -5.0149813 + 400 0.08 0.008090774 -5.6201417 -5.6201417 0 -5.6201417 + 450 0.09 0.0078327123 -6.222622 -6.222622 0 -6.222622 + 500 0.1 0.0075768487 -6.8225497 -6.8225497 0 -6.8225497 +Loop time of 3.92182 on 4 procs for 500 steps with 5780 atoms + +Performance: 2.203 ns/day, 10.894 hours/ns, 127.492 timesteps/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.94501 | 0.96064 | 0.98328 | 1.7 | 24.70 +Pair | 0.80837 | 0.82745 | 0.8485 | 1.6 | 21.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.025942 | 0.051198 | 0.068365 | 7.9 | 1.32 -Output | 0.01292 | 0.012939 | 0.012979 | 0.0 | 0.33 -Modify | 2.8601 | 2.8619 | 2.8649 | 0.1 | 73.59 -Other | | 0.002178 | | | 0.06 +Comm | 0.045699 | 0.067487 | 0.090503 | 6.1 | 1.72 +Output | 0.01387 | 0.0139 | 0.01394 | 0.0 | 0.35 +Modify | 3.0065 | 3.0105 | 3.0138 | 0.2 | 76.76 +Other | | 0.002516 | | | 0.06 Nlocal: 1445 ave 1445 max 1445 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 b/examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.1 similarity index 66% rename from examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 rename to examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.1 index 15cf17fba2..f233c5e9ea 100644 --- a/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 +++ b/examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.1 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # fcc cobalt in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000594854 secs + create_atoms CPU = 0.00057292 secs # setting mass, mag. moments, and interactions for fcc cobalt @@ -85,53 +89,53 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng - 0 0 0 0 1 -2379.0634 -188.09051 100.00543 -2372.6129 - 50 0.005 0 0 1 -2378.7466 -188.09048 95.094679 -2372.6129 - 100 0.01 0 0 1 -2377.8748 -188.09007 81.578321 -2372.6129 - 150 0.015 0 0 1 -2376.6637 -188.08848 62.802727 -2372.6129 - 200 0.02 0 0 1 -2375.4091 -188.08487 43.35108 -2372.6129 - 250 0.025 0 0 1 -2374.4028 -188.07877 27.749821 -2372.6129 - 300 0.03 0 0 1 -2373.8481 -188.07054 19.149389 -2372.6129 - 350 0.035 0 0 1 -2373.8032 -188.06135 18.453387 -2372.6129 - 400 0.04 0 0 1 -2374.177 -188.053 24.249423 -2372.6129 - 450 0.045 0 0 1 -2374.7768 -188.04742 33.548008 -2372.6129 - 500 0.05 0 0 1 -2375.3847 -188.04604 42.973172 -2372.6129 - 550 0.055 0 0 1 -2375.8317 -188.04935 49.902539 -2372.6129 - 600 0.06 0 0 1 -2376.0422 -188.0567 53.166772 -2372.6129 - 650 0.065 0 0 1 -2376.0414 -188.06642 53.153416 -2372.6129 - 700 0.07 0 0 1 -2375.9268 -188.07628 51.377187 -2372.6129 - 750 0.075 0 0 1 -2375.8203 -188.08415 49.725449 -2372.6129 - 800 0.08 0 0 1 -2375.8163 -188.08857 49.663576 -2372.6129 - 850 0.085 0 0 1 -2375.9464 -188.0891 51.681567 -2372.6129 - 900 0.09 0 0 1 -2376.1712 -188.08636 55.166554 -2372.6129 - 950 0.095 0 0 1 -2376.4003 -188.08174 58.718232 -2372.6129 - 1000 0.1 0 0 1 -2376.5317 -188.0769 60.75567 -2372.6129 -Loop time of 4.59877 on 1 procs for 1000 steps with 500 atoms - -Performance: 1.879 ns/day, 12.774 hours/ns, 217.449 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads + 0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175 + 50 0.005 0 0 1 -2284.7512 -94.095025 95.095146 -2278.6175 + 100 0.01 0 0 1 -2283.8798 -94.094815 81.584879 -2278.6175 + 150 0.015 0 0 1 -2282.6701 -94.09401 62.831647 -2278.6175 + 200 0.02 0 0 1 -2281.4185 -94.092175 43.426664 -2278.6174 + 250 0.025 0 0 1 -2280.4165 -94.089084 27.892653 -2278.6174 + 300 0.03 0 0 1 -2279.8662 -94.084906 19.36049 -2278.6174 + 350 0.035 0 0 1 -2279.8238 -94.080244 18.702888 -2278.6174 + 400 0.04 0 0 1 -2280.1962 -94.076013 24.47725 -2278.6174 + 450 0.045 0 0 1 -2280.7898 -94.073181 33.678697 -2278.6175 + 500 0.05 0 0 1 -2281.3871 -94.072475 42.940446 -2278.6175 + 550 0.055 0 0 1 -2281.8215 -94.074138 49.675032 -2278.6175 + 600 0.06 0 0 1 -2282.0209 -94.077829 52.765336 -2278.6175 + 650 0.065 0 0 1 -2282.0136 -94.082703 52.652501 -2278.6175 + 700 0.07 0 0 1 -2281.8997 -94.087644 50.88749 -2278.6174 + 750 0.075 0 0 1 -2281.8013 -94.091583 49.361723 -2278.6174 + 800 0.08 0 0 1 -2281.8108 -94.093792 49.508108 -2278.6174 + 850 0.085 0 0 1 -2281.9558 -94.094064 51.756992 -2278.6174 + 900 0.09 0 0 1 -2282.1927 -94.092723 55.428834 -2278.6175 + 950 0.095 0 0 1 -2282.4277 -94.090469 59.072774 -2278.6175 + 1000 0.1 0 0 1 -2282.5578 -94.088121 61.090565 -2278.6175 +Loop time of 4.4001 on 1 procs for 1000 steps with 500 atoms + +Performance: 1.964 ns/day, 12.222 hours/ns, 227.268 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2974 | 2.2974 | 2.2974 | 0.0 | 49.96 -Neigh | 0.011754 | 0.011754 | 0.011754 | 0.0 | 0.26 -Comm | 0.034065 | 0.034065 | 0.034065 | 0.0 | 0.74 -Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 -Modify | 2.2502 | 2.2502 | 2.2502 | 0.0 | 48.93 -Other | | 0.005026 | | | 0.11 +Pair | 2.0815 | 2.0815 | 2.0815 | 0.0 | 47.31 +Neigh | 0.011835 | 0.011835 | 0.011835 | 0.0 | 0.27 +Comm | 0.033331 | 0.033331 | 0.033331 | 0.0 | 0.76 +Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.01 +Modify | 2.2677 | 2.2677 | 2.2677 | 0.0 | 51.54 +Other | | 0.005309 | | | 0.12 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 24065 ave 24065 max 24065 min +Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 48130 ave 48130 max 48130 min +FullNghs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 48130 -Ave neighs/atom = 96.26 +Total # of neighbors = 48176 +Ave neighs/atom = 96.352 Neighbor list builds = 6 Dangerous builds = 0 diff --git a/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 b/examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.4 similarity index 55% rename from examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 rename to examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.4 index d1df7975d9..3cbcd94268 100644 --- a/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 +++ b/examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.4 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # fcc cobalt in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000725985 secs + create_atoms CPU = 0.000688791 secs # setting mass, mag. moments, and interactions for fcc cobalt @@ -85,53 +89,53 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 5.664 | 5.664 | 5.664 Mbytes Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng - 0 0 0 0 1 -2379.0634 -188.09051 100.00543 -2372.6129 - 50 0.005 0 0 1 -2378.7518 -188.09036 95.174807 -2372.6129 - 100 0.01 0 0 1 -2377.8926 -188.08965 81.854304 -2372.6129 - 150 0.015 0 0 1 -2376.6939 -188.0877 63.270938 -2372.6129 - 200 0.02 0 0 1 -2375.4424 -188.08381 43.867262 -2372.6129 - 250 0.025 0 0 1 -2374.4238 -188.07767 28.075261 -2372.6129 - 300 0.03 0 0 1 -2373.8414 -188.06966 19.046222 -2372.6129 - 350 0.035 0 0 1 -2373.7604 -188.06096 17.79071 -2372.6129 - 400 0.04 0 0 1 -2374.1016 -188.05326 23.079994 -2372.6129 - 450 0.045 0 0 1 -2374.6852 -188.04831 32.127316 -2372.6129 - 500 0.05 0 0 1 -2375.3032 -188.04737 41.709644 -2372.6129 - 550 0.055 0 0 1 -2375.7894 -188.05082 49.246292 -2372.6129 - 600 0.06 0 0 1 -2376.0615 -188.05795 53.465535 -2372.6129 - 650 0.065 0 0 1 -2376.1297 -188.06713 54.522857 -2372.6129 - 700 0.07 0 0 1 -2376.0725 -188.07626 53.635521 -2372.6129 - 750 0.075 0 0 1 -2375.994 -188.08332 52.419678 -2372.6129 - 800 0.08 0 0 1 -2375.9783 -188.08696 52.176558 -2372.6129 - 850 0.085 0 0 1 -2376.056 -188.0868 53.380592 -2372.6129 - 900 0.09 0 0 1 -2376.196 -188.08348 55.551378 -2372.6129 - 950 0.095 0 0 1 -2376.3243 -188.07838 57.540047 -2372.6129 - 1000 0.1 0 0 1 -2376.3597 -188.07314 58.088674 -2372.6129 -Loop time of 2.55931 on 4 procs for 1000 steps with 500 atoms - -Performance: 3.376 ns/day, 7.109 hours/ns, 390.730 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads + 0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175 + 50 0.005 0 0 1 -2284.7564 -94.094967 95.176149 -2278.6175 + 100 0.01 0 0 1 -2283.8977 -94.094606 81.863661 -2278.6175 + 150 0.015 0 0 1 -2282.7006 -94.09362 63.303924 -2278.6175 + 200 0.02 0 0 1 -2281.452 -94.091648 43.94572 -2278.6174 + 250 0.025 0 0 1 -2280.4374 -94.08853 28.216468 -2278.6174 + 300 0.03 0 0 1 -2279.859 -94.084466 19.248729 -2278.6174 + 350 0.035 0 0 1 -2279.78 -94.080048 18.024631 -2278.6174 + 400 0.04 0 0 1 -2280.1196 -94.076134 23.288369 -2278.6174 + 450 0.045 0 0 1 -2280.697 -94.073612 32.240137 -2278.6175 + 500 0.05 0 0 1 -2281.305 -94.073124 41.666374 -2278.6175 + 550 0.055 0 0 1 -2281.7792 -94.074853 49.019175 -2278.6175 + 600 0.06 0 0 1 -2282.0409 -94.078438 53.075365 -2278.6175 + 650 0.065 0 0 1 -2282.1031 -94.083056 54.040647 -2278.6175 + 700 0.07 0 0 1 -2282.0468 -94.087642 53.167271 -2278.6175 + 750 0.075 0 0 1 -2281.9765 -94.09119 52.076935 -2278.6174 + 800 0.08 0 0 1 -2281.9742 -94.093023 52.041607 -2278.6174 + 850 0.085 0 0 1 -2282.0669 -94.09296 53.478909 -2278.6174 + 900 0.09 0 0 1 -2282.2193 -94.091331 55.842481 -2278.6175 + 950 0.095 0 0 1 -2282.354 -94.088827 57.930866 -2278.6175 + 1000 0.1 0 0 1 -2282.3885 -94.086262 58.464579 -2278.6175 +Loop time of 2.75 on 4 procs for 1000 steps with 500 atoms + +Performance: 3.142 ns/day, 7.639 hours/ns, 363.637 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.62562 | 0.64212 | 0.65317 | 1.3 | 25.09 -Neigh | 0.0027432 | 0.0030247 | 0.0032065 | 0.3 | 0.12 -Comm | 0.097173 | 0.10838 | 0.12453 | 3.3 | 4.23 -Output | 0.00040555 | 0.00043625 | 0.00050712 | 0.0 | 0.02 -Modify | 1.8009 | 1.8033 | 1.8049 | 0.1 | 70.46 -Other | | 0.002061 | | | 0.08 - -Nlocal: 125 ave 133 max 116 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 1099 ave 1108 max 1091 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Neighs: 6032.5 ave 6417 max 5489 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -FullNghs: 12065 ave 13062 max 10970 min -Histogram: 1 0 0 0 0 2 0 0 0 1 - -Total # of neighbors = 48260 -Ave neighs/atom = 96.52 +Pair | 0.57529 | 0.60652 | 0.63664 | 3.2 | 22.06 +Neigh | 0.0026889 | 0.0029447 | 0.0030761 | 0.3 | 0.11 +Comm | 0.10943 | 0.14471 | 0.17847 | 7.5 | 5.26 +Output | 0.00045419 | 0.00050056 | 0.00060511 | 0.0 | 0.02 +Modify | 1.9865 | 1.9926 | 1.998 | 0.3 | 72.46 +Other | | 0.002738 | | | 0.10 + +Nlocal: 125 ave 132 max 116 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 1099 ave 1108 max 1092 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 6033 ave 6372 max 5495 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +FullNghs: 12066 ave 12964 max 10977 min +Histogram: 1 0 0 0 0 1 1 0 0 1 + +Total # of neighbors = 48264 +Ave neighs/atom = 96.528 Neighbor list builds = 6 Dangerous builds = 0 diff --git a/examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.1 new file mode 100644 index 0000000000..b26892f6e9 --- /dev/null +++ b/examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# hcp cobalt in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.00121403 secs + +# setting mass, mag. moments, and interactions for hcp cobalt + +mass 1 58.93 + +set group all spin/random 31 1.72 + 500 settings made for spin/random +#set group all spin 1.72 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 +#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 +fix 3 all nve/spin lattice moving + +timestep 0.0001 + + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp press etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 4 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.902 | 7.902 | 7.902 Mbytes +Step Time v_magnorm PotEng v_emag Temp Press TotEng + 0 0 0.076558814 -2197.5536 -2.5536882 100.00543 -552.75983 -2191.1032 + 50 0.005 0.079437931 -2197.3113 -2.6177795 96.18776 -337.75504 -2191.1071 + 100 0.01 0.079575823 -2196.5768 -2.7375927 84.740309 571.91195 -2191.1109 + 150 0.015 0.078526145 -2195.4996 -2.8719243 67.984081 1845.185 -2191.1146 + 200 0.02 0.077001318 -2194.3502 -3.019723 50.107518 3008.9709 -2191.1182 + 250 0.025 0.077628454 -2193.403 -3.1832392 35.364524 4018.0217 -2191.122 + 300 0.03 0.077407462 -2192.8618 -3.3557644 26.910583 4535.9542 -2191.126 + 350 0.035 0.078090775 -2192.8052 -3.5305639 25.971561 4733.0322 -2191.13 + 400 0.04 0.078594494 -2193.135 -3.6772939 31.026665 4309.2088 -2191.1338 + 450 0.045 0.079898162 -2193.6965 -3.8044501 39.672566 3591.9593 -2191.1376 + 500 0.05 0.079885039 -2194.3293 -3.9435795 49.423774 2698.4519 -2191.1414 + 550 0.055 0.077196547 -2194.8554 -4.0868278 57.523322 1934.2444 -2191.1451 + 600 0.06 0.075430904 -2195.1797 -4.2355252 62.494025 1597.2543 -2191.1488 + 650 0.065 0.076510964 -2195.2854 -4.3752086 64.080496 1656.2312 -2191.1522 + 700 0.07 0.07649426 -2195.2723 -4.5226349 63.825926 1521.7541 -2191.1555 + 750 0.075 0.076254777 -2195.2746 -4.6937954 63.804162 1505.1323 -2191.1592 + 800 0.08 0.074211447 -2195.3567 -4.8567561 65.022623 1203.5409 -2191.1627 + 850 0.085 0.072034236 -2195.5531 -5.0007443 68.003461 900.03381 -2191.1668 + 900 0.09 0.071097702 -2195.8563 -5.1391578 72.641879 548.08834 -2191.1709 + 950 0.095 0.072642434 -2196.2007 -5.2853353 77.926596 194.45928 -2191.1743 + 1000 0.1 0.07306537 -2196.46 -5.4169261 81.891897 -404.70871 -2191.1779 +Loop time of 4.78824 on 1 procs for 1000 steps with 500 atoms + +Performance: 1.804 ns/day, 13.301 hours/ns, 208.845 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.3284 | 2.3284 | 2.3284 | 0.0 | 48.63 +Neigh | 0.01273 | 0.01273 | 0.01273 | 0.0 | 0.27 +Comm | 0.042432 | 0.042432 | 0.042432 | 0.0 | 0.89 +Output | 0.0083201 | 0.0083201 | 0.0083201 | 0.0 | 0.17 +Modify | 2.3895 | 2.3895 | 2.3895 | 0.0 | 49.90 +Other | | 0.006823 | | | 0.14 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2444 ave 2444 max 2444 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 27036 ave 27036 max 27036 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 54072 ave 54072 max 54072 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 54072 +Ave neighs/atom = 108.144 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.4 b/examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.4 new file mode 100644 index 0000000000..ad8bf1807f --- /dev/null +++ b/examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# hcp cobalt in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000710964 secs + +# setting mass, mag. moments, and interactions for hcp cobalt + +mass 1 58.93 + +set group all spin/random 31 1.72 + 500 settings made for spin/random +#set group all spin 1.72 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 +#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 +fix 3 all nve/spin lattice moving + +timestep 0.0001 + + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp press etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 4 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.814 | 7.814 | 7.815 Mbytes +Step Time v_magnorm PotEng v_emag Temp Press TotEng + 0 0 0.076558814 -2197.5536 -2.5536882 100.00543 -552.75983 -2191.1032 + 50 0.005 0.079452711 -2197.3115 -2.6266704 96.190558 -328.47868 -2191.1071 + 100 0.01 0.079678568 -2196.5823 -2.7759025 84.826338 585.21827 -2191.1109 + 150 0.015 0.078665787 -2195.5034 -2.9426881 68.043637 1872.5465 -2191.1146 + 200 0.02 0.076875906 -2194.3466 -3.1163511 50.052941 2986.3962 -2191.1181 + 250 0.025 0.076865073 -2193.3857 -3.2792912 35.095608 4003.4846 -2191.122 + 300 0.03 0.07675751 -2192.8611 -3.4452905 26.902302 4561.1429 -2191.1259 + 350 0.035 0.077351833 -2192.8579 -3.6193072 26.792986 4523.2641 -2191.1297 + 400 0.04 0.077672952 -2193.275 -3.7845654 33.199609 4108.3226 -2191.1336 + 450 0.045 0.077553541 -2193.9028 -3.9247064 42.874729 3267.3626 -2191.1373 + 500 0.05 0.076992612 -2194.5433 -4.0593738 52.743363 2317.5276 -2191.1413 + 550 0.055 0.074971927 -2195.0364 -4.1961092 60.332059 1620.5766 -2191.145 + 600 0.06 0.072652113 -2195.3154 -4.3458839 64.600641 1265.4418 -2191.1486 + 650 0.065 0.071405665 -2195.392 -4.5049778 65.734457 1221.4637 -2191.1521 + 700 0.07 0.072030336 -2195.337 -4.6535106 64.831697 1224.9583 -2191.1553 + 750 0.075 0.072468553 -2195.2702 -4.7829549 63.746912 1220.2392 -2191.1585 + 800 0.08 0.071546019 -2195.3271 -4.9161885 64.581676 1134.3858 -2191.1616 + 850 0.085 0.071414723 -2195.5618 -5.0652271 68.168922 864.52044 -2191.1648 + 900 0.09 0.073428472 -2195.9219 -5.219789 73.702937 556.14868 -2191.168 + 950 0.095 0.0745891 -2196.3065 -5.3782699 79.616238 -64.458151 -2191.1711 + 1000 0.1 0.074027925 -2196.6049 -5.5446493 84.189424 -640.80166 -2191.1746 +Loop time of 2.86028 on 4 procs for 1000 steps with 500 atoms + +Performance: 3.021 ns/day, 7.945 hours/ns, 349.616 timesteps/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.6266 | 0.66621 | 0.68577 | 3.0 | 23.29 +Neigh | 0.0030921 | 0.0031813 | 0.0032392 | 0.1 | 0.11 +Comm | 0.1184 | 0.14023 | 0.18062 | 6.6 | 4.90 +Output | 0.0031779 | 0.0032207 | 0.0033176 | 0.1 | 0.11 +Modify | 2.0432 | 2.0445 | 2.0467 | 0.1 | 71.48 +Other | | 0.002987 | | | 0.10 + +Nlocal: 125 ave 128 max 121 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 1324 ave 1331 max 1318 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 6756.5 ave 6978 max 6543 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +FullNghs: 13513 ave 13915 max 13042 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 54052 +Ave neighs/atom = 108.104 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 deleted file mode 100644 index 3f5cb0e893..0000000000 --- a/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 +++ /dev/null @@ -1,138 +0,0 @@ -LAMMPS (18 Feb 2020) -# hcp cobalt in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice hcp 2.5071 -Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.00117397 secs - -# setting mass, mag. moments, and interactions for hcp cobalt - -mass 1 58.93 - -set group all spin/random 31 1.72 - 500 settings made for spin/random -#set group all spin 1.72 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 -#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice moving - -timestep 0.0001 - - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp press etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.59954 - ghost atom cutoff = 6.59954 - binsize = 3.29977, bins = 4 7 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.902 | 7.902 | 7.902 Mbytes -Step Time v_magnorm PotEng v_emag Temp Press TotEng - 0 0 0.076558814 -2198.4528 -3.4528061 100.00543 -552.75983 -2192.0023 - 50 0.005 0.07943794 -2198.3999 -3.7088205 98.515758 -366.66997 -2192.0455 - 100 0.01 0.079575155 -2197.9291 -4.1226604 91.922189 477.47884 -2192 - 150 0.015 0.078542395 -2197.1155 -4.619238 80.067885 1716.7288 -2191.951 - 200 0.02 0.077023506 -2196.2933 -5.2897727 65.92849 2936.6679 -2192.0409 - 250 0.025 0.077700923 -2195.5361 -5.9414484 53.573594 4112.0948 -2192.0805 - 300 0.03 0.07774657 -2195.1335 -6.6197723 46.804933 4886.8537 -2192.1145 - 350 0.035 0.078774554 -2195.0914 -7.1946157 47.394499 5379.4752 -2192.0345 - 400 0.04 0.079370667 -2195.4714 -7.7623965 53.642366 5233.2923 -2192.0114 - 450 0.045 0.080429623 -2196.099 -8.2844109 63.475259 4737.1962 -2192.0048 - 500 0.05 0.079683852 -2196.9706 -8.9272785 75.634862 3939.1654 -2192.0921 - 550 0.055 0.077382015 -2197.7492 -9.5343926 87.113531 3264.2402 -2192.1303 - 600 0.06 0.076847472 -2198.2648 -10.06509 96.047078 3054.8173 -2192.0697 - 650 0.065 0.078802112 -2198.4893 -10.530134 100.97465 3136.6247 -2191.9764 - 700 0.07 0.081063717 -2198.6285 -11.059855 102.79546 3140.6445 -2191.9981 - 750 0.075 0.082220669 -2198.6954 -11.523126 103.98355 3256.6914 -2191.9883 - 800 0.08 0.08358463 -2198.9161 -12.013687 106.41036 3159.088 -2192.0525 - 850 0.085 0.084281202 -2199.3713 -12.539376 112.52518 2845.2477 -2192.1133 - 900 0.09 0.085232982 -2200.0109 -13.07512 122.49544 2421.3371 -2192.1099 - 950 0.095 0.085821533 -2200.763 -13.665795 133.25612 1811.7336 -2192.1678 - 1000 0.1 0.087720262 -2201.3249 -14.148781 142.02569 1381.4755 -2192.1641 -Loop time of 5.11405 on 1 procs for 1000 steps with 500 atoms - -Performance: 1.689 ns/day, 14.206 hours/ns, 195.540 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.6184 | 2.6184 | 2.6184 | 0.0 | 51.20 -Neigh | 0.017383 | 0.017383 | 0.017383 | 0.0 | 0.34 -Comm | 0.041471 | 0.041471 | 0.041471 | 0.0 | 0.81 -Output | 0.0079777 | 0.0079777 | 0.0079777 | 0.0 | 0.16 -Modify | 2.4222 | 2.4222 | 2.4222 | 0.0 | 47.36 -Other | | 0.006614 | | | 0.13 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2440 ave 2440 max 2440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 27405 ave 27405 max 27405 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 54810 ave 54810 max 54810 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 54810 -Ave neighs/atom = 109.62 -Neighbor list builds = 8 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:05 diff --git a/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4 b/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4 deleted file mode 100644 index 541a5215ab..0000000000 --- a/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4 +++ /dev/null @@ -1,138 +0,0 @@ -LAMMPS (18 Feb 2020) -# hcp cobalt in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice hcp 2.5071 -Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000776052 secs - -# setting mass, mag. moments, and interactions for hcp cobalt - -mass 1 58.93 - -set group all spin/random 31 1.72 - 500 settings made for spin/random -#set group all spin 1.72 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 -#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice moving - -timestep 0.0001 - - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp press etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.59954 - ghost atom cutoff = 6.59954 - binsize = 3.29977, bins = 4 7 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.814 | 7.814 | 7.815 Mbytes -Step Time v_magnorm PotEng v_emag Temp Press TotEng - 0 0 0.076558814 -2198.4528 -3.4528061 100.00543 -552.75983 -2192.0023 - 50 0.005 0.079452723 -2198.4072 -3.7248898 98.653871 -355.6344 -2192.0439 - 100 0.01 0.079678361 -2197.9666 -4.1954903 92.537038 501.20706 -2191.9979 - 150 0.015 0.078687908 -2197.1706 -4.7537644 80.964751 1772.0425 -2191.9483 - 200 0.02 0.076916898 -2196.3559 -5.4825199 66.80147 2968.8218 -2192.0472 - 250 0.025 0.076907901 -2195.5231 -6.0861726 53.985569 4164.2625 -2192.0409 - 300 0.03 0.077038948 -2195.071 -6.6943145 47.311565 4988.4746 -2192.0194 - 350 0.035 0.077979283 -2195.1414 -7.3218915 48.534273 5254.6456 -2192.0109 - 400 0.04 0.07796524 -2195.6001 -7.8825889 56.349464 5048.2463 -2191.9655 - 450 0.045 0.077261728 -2196.3704 -8.4695209 67.704551 4408.9497 -2192.0035 - 500 0.05 0.076909669 -2197.2119 -9.052699 80.062881 3672.8649 -2192.0478 - 550 0.055 0.076415935 -2197.9172 -9.6112977 90.952566 3157.7887 -2192.0507 - 600 0.06 0.075747974 -2198.3462 -10.124141 98.466889 3034.2314 -2191.9951 - 650 0.065 0.075037422 -2198.7367 -10.841596 103.22412 2930.0194 -2192.0787 - 700 0.07 0.073914153 -2198.9398 -11.537889 106.34918 3093.1625 -2192.0802 - 750 0.075 0.072420939 -2199.0757 -12.200264 108.80364 3202.7901 -2192.0578 - 800 0.08 0.071916376 -2199.4019 -12.931771 112.92157 3057.8306 -2192.1184 - 850 0.085 0.071169869 -2199.8591 -13.584472 120.32048 2903.2418 -2192.0983 - 900 0.09 0.06872929 -2200.6078 -14.339881 130.25988 2313.3788 -2192.2059 - 950 0.095 0.066974892 -2201.3479 -14.990231 141.56669 1806.6278 -2192.2168 - 1000 0.1 0.066224007 -2201.9613 -15.563509 152.12084 1504.6623 -2192.1494 -Loop time of 2.93458 on 4 procs for 1000 steps with 500 atoms - -Performance: 2.944 ns/day, 8.152 hours/ns, 340.765 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.70936 | 0.73135 | 0.74613 | 1.6 | 24.92 -Neigh | 0.0040097 | 0.0042623 | 0.0043731 | 0.2 | 0.15 -Comm | 0.10633 | 0.12265 | 0.14235 | 3.7 | 4.18 -Output | 0.0031571 | 0.0031891 | 0.0032747 | 0.1 | 0.11 -Modify | 2.067 | 2.0704 | 2.0733 | 0.2 | 70.55 -Other | | 0.00272 | | | 0.09 - -Nlocal: 125 ave 129 max 122 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Nghost: 1322.5 ave 1330 max 1315 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 6854.5 ave 7053 max 6684 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -FullNghs: 13709 ave 14212 max 13335 min -Histogram: 2 0 0 0 0 0 1 0 0 1 - -Total # of neighbors = 54836 -Ave neighs/atom = 109.672 -Neighbor list builds = 8 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.1 b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.1 similarity index 75% rename from examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.1 rename to examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.1 index 824ce6fc64..db58eec01d 100644 --- a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.1 +++ b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.1 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00202107 secs + create_atoms CPU = 0.00106382 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,23 +92,23 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 13.4 | 13.4 | 13.4 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 2.1474527e-35 -768.37511 -15560.055 -15515.394 - 50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 1.3769384e-08 -768.35793 -15558.423 -15515.394 - 100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 2.0077771e-08 -768.30868 -15553.81 -15515.394 -Loop time of 7.77893 on 1 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 1.0737264e-35 -384.18755 -15175.868 -15131.207 + 50 0.005 -1 -2.7725069e-10 -2.182903e-10 1 6.8851185e-09 -384.17896 -15174.244 -15131.207 + 100 0.01 -1 -2.0990209e-09 -1.7332235e-09 1 1.0040825e-08 -384.15433 -15169.655 -15131.207 +Loop time of 7.47017 on 1 procs for 100 steps with 3456 atoms -Performance: 0.111 ns/day, 216.081 hours/ns, 12.855 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.116 ns/day, 207.505 hours/ns, 13.387 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.5657 | 3.5657 | 3.5657 | 0.0 | 45.84 +Pair | 3.1998 | 3.1998 | 3.1998 | 0.0 | 42.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013513 | 0.013513 | 0.013513 | 0.0 | 0.17 -Output | 0.0059838 | 0.0059838 | 0.0059838 | 0.0 | 0.08 -Modify | 4.1897 | 4.1897 | 4.1897 | 0.0 | 53.86 -Other | | 0.003969 | | | 0.05 +Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 0.20 +Output | 0.006531 | 0.006531 | 0.006531 | 0.0 | 0.09 +Modify | 4.2443 | 4.2443 | 4.2443 | 0.0 | 56.82 +Other | | 0.004467 | | | 0.06 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.4 b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.4 similarity index 75% rename from examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.4 rename to examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.4 index 858504d4f1..a014aae3cd 100644 --- a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.4 +++ b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.4 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00133705 secs + create_atoms CPU = 0.00132084 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,23 +92,23 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 9.217 | 9.217 | 9.217 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 2.1474527e-35 -768.37511 -15560.055 -15515.394 - 50 0.005 -1 9.6204015e-11 -3.3767807e-10 1 1.338105e-08 -768.35767 -15558.438 -15515.394 - 100 0.01 -1 7.8881609e-10 -2.7017321e-09 1 1.9622256e-08 -768.30769 -15553.868 -15515.394 -Loop time of 2.28536 on 4 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 1.0737264e-35 -384.18755 -15175.868 -15131.207 + 50 0.005 -1 9.6205501e-11 -3.3769045e-10 1 6.6909444e-09 -384.17884 -15174.259 -15131.207 + 100 0.01 -1 7.8887025e-10 -2.7021386e-09 1 9.8130686e-09 -384.15383 -15169.712 -15131.207 +Loop time of 2.27865 on 4 procs for 100 steps with 3456 atoms -Performance: 0.378 ns/day, 63.482 hours/ns, 43.757 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.379 ns/day, 63.296 hours/ns, 43.886 timesteps/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.92255 | 0.92511 | 0.92921 | 0.3 | 40.48 +Pair | 0.80959 | 0.8184 | 0.82996 | 0.9 | 35.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.022256 | 0.026523 | 0.029107 | 1.7 | 1.16 -Output | 0.0018489 | 0.0018537 | 0.0018642 | 0.0 | 0.08 -Modify | 1.3298 | 1.3301 | 1.3303 | 0.0 | 58.20 -Other | | 0.001781 | | | 0.08 +Comm | 0.035061 | 0.046857 | 0.055443 | 3.9 | 2.06 +Output | 0.0018592 | 0.0018642 | 0.0018783 | 0.0 | 0.08 +Modify | 1.4085 | 1.4095 | 1.41 | 0.1 | 61.86 +Other | | 0.002023 | | | 0.09 Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.1 b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.1 similarity index 74% rename from examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.1 rename to examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.1 index 8be05871aa..f6c015bb20 100644 --- a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.1 +++ b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.1 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00196004 secs + create_atoms CPU = 0.00187302 secs # setting mass, mag. moments, and interactions for bcc iron @@ -69,8 +73,8 @@ run 100 EwaldDipoleSpin initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:332) G vector (1/distance) = 0.324623 - estimated absolute RMS force accuracy = 7.95231e-79 - estimated relative force accuracy = 5.52258e-80 + estimated absolute RMS force accuracy = 1.69788e-59 + estimated relative force accuracy = 1.17911e-60 KSpace vectors: actual max1d max3d = 2084 10 4630 kxmax kymax kzmax = 10 10 10 Neighbor list info ... @@ -97,24 +101,24 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 30.07 | 30.07 | 30.07 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 5.1745772e-37 -767.88567 -15559.577 -15514.916 - 50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 1.06962e-09 -767.86847 -15557.945 -15514.916 - 100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 4.6535258e-09 -767.81917 -15553.332 -15514.916 -Loop time of 25.018 on 1 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 2.5872886e-37 -383.94283 -15175.635 -15130.974 + 50 0.005 -1 4.3660908e-09 -2.1918693e-09 1 5.3484784e-10 -383.93423 -15174.011 -15130.974 + 100 0.01 -1 9.9854743e-09 -4.282369e-09 1 2.3273467e-09 -383.90957 -15169.421 -15130.974 +Loop time of 24.8682 on 1 procs for 100 steps with 3456 atoms -Performance: 0.035 ns/day, 694.944 hours/ns, 3.997 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.035 ns/day, 690.783 hours/ns, 4.021 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.8287 | 4.8287 | 4.8287 | 0.0 | 19.30 -Kspace | 10.312 | 10.312 | 10.312 | 0.0 | 41.22 +Pair | 4.6097 | 4.6097 | 4.6097 | 0.0 | 18.54 +Kspace | 10.303 | 10.303 | 10.303 | 0.0 | 41.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 0.06 -Output | 0.0060771 | 0.0060771 | 0.0060771 | 0.0 | 0.02 -Modify | 9.8533 | 9.8533 | 9.8533 | 0.0 | 39.38 -Other | | 0.004097 | | | 0.02 +Comm | 0.015258 | 0.015258 | 0.015258 | 0.0 | 0.06 +Output | 0.006583 | 0.006583 | 0.006583 | 0.0 | 0.03 +Modify | 9.9285 | 9.9285 | 9.9285 | 0.0 | 39.92 +Other | | 0.004751 | | | 0.02 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.4 b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.4 similarity index 73% rename from examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.4 rename to examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.4 index 391f68e5ce..b70221f603 100644 --- a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.4 +++ b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.4 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.000954151 secs + create_atoms CPU = 0.000773907 secs # setting mass, mag. moments, and interactions for bcc iron @@ -69,8 +73,8 @@ run 100 EwaldDipoleSpin initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:332) G vector (1/distance) = 0.324623 - estimated absolute RMS force accuracy = 0 - estimated relative force accuracy = 0 + estimated absolute RMS force accuracy = 2.94041e-64 + estimated relative force accuracy = 2.042e-65 KSpace vectors: actual max1d max3d = 2084 10 4630 kxmax kymax kzmax = 10 10 10 Neighbor list info ... @@ -97,24 +101,24 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 7.0215129e-37 -767.88567 -15559.577 -15514.916 - 50 0.005 -1 4.3196063e-09 -2.1966927e-09 1 1.0343915e-09 -767.86822 -15557.96 -15514.916 - 100 0.01 -1 9.7636593e-09 -4.3236953e-09 1 4.4886362e-09 -767.81819 -15553.39 -15514.916 -Loop time of 6.6465 on 4 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 3.5107565e-37 -383.94283 -15175.635 -15130.974 + 50 0.005 -1 4.3196054e-09 -2.1966927e-09 1 5.1723249e-10 -383.93411 -15174.026 -15130.974 + 100 0.01 -1 9.7636345e-09 -4.3236965e-09 1 2.2448849e-09 -383.90908 -15169.479 -15130.974 +Loop time of 7.03264 on 4 procs for 100 steps with 3456 atoms -Performance: 0.130 ns/day, 184.625 hours/ns, 15.046 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.123 ns/day, 195.351 hours/ns, 14.219 timesteps/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2385 | 1.252 | 1.279 | 1.4 | 18.84 -Kspace | 2.5335 | 2.5456 | 2.5582 | 0.6 | 38.30 +Pair | 1.1743 | 1.207 | 1.2416 | 2.2 | 17.16 +Kspace | 2.6173 | 2.6542 | 2.7273 | 2.7 | 37.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.026179 | 0.042528 | 0.054258 | 5.0 | 0.64 -Output | 0.0018868 | 0.001893 | 0.0019078 | 0.0 | 0.03 -Modify | 2.801 | 2.8024 | 2.8039 | 0.1 | 42.16 -Other | | 0.002123 | | | 0.03 +Comm | 0.042837 | 0.11362 | 0.1882 | 16.9 | 1.62 +Output | 0.0018778 | 0.0018882 | 0.0019088 | 0.0 | 0.03 +Modify | 3.0484 | 3.0535 | 3.0606 | 0.3 | 43.42 +Other | | 0.002387 | | | 0.03 Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -132,4 +136,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:06 +Total wall time: 0:00:07 diff --git a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.1 b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.1 similarity index 77% rename from examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.1 rename to examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.1 index 0e70fe617a..3b2c36b40c 100644 --- a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.1 +++ b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.1 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00161791 secs + create_atoms CPU = 0.00192595 secs # setting mass, mag. moments, and interactions for bcc iron @@ -99,24 +103,24 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 7.5993542e-37 -767.89759 -15559.59 -15514.929 - 50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 1.0281024e-09 -767.88039 -15557.958 -15514.929 - 100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 4.0389855e-09 -767.83109 -15553.345 -15514.929 -Loop time of 15.3675 on 1 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 3.7996771e-37 -383.94879 -15175.641 -15130.98 + 50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1408909e-10 -383.94019 -15174.017 -15130.98 + 100 0.01 -1 7.3585736e-09 -3.8640869e-09 1 2.0200831e-09 -383.91553 -15169.428 -15130.98 +Loop time of 15.1465 on 1 procs for 100 steps with 3456 atoms -Performance: 0.056 ns/day, 426.874 hours/ns, 6.507 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.057 ns/day, 420.737 hours/ns, 6.602 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.8225 | 4.8225 | 4.8225 | 0.0 | 31.38 -Kspace | 0.67714 | 0.67714 | 0.67714 | 0.0 | 4.41 +Pair | 4.6008 | 4.6008 | 4.6008 | 0.0 | 30.38 +Kspace | 0.65995 | 0.65995 | 0.65995 | 0.0 | 4.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 0.09 -Output | 0.006103 | 0.006103 | 0.006103 | 0.0 | 0.04 -Modify | 9.8438 | 9.8438 | 9.8438 | 0.0 | 64.06 -Other | | 0.004046 | | | 0.03 +Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 0.10 +Output | 0.0065951 | 0.0065951 | 0.0065951 | 0.0 | 0.04 +Modify | 9.8589 | 9.8589 | 9.8589 | 0.0 | 65.09 +Other | | 0.005332 | | | 0.04 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.4 b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.4 similarity index 76% rename from examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.4 rename to examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.4 index 6569b5784d..1c3394dfbf 100644 --- a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.4 +++ b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.4 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.000971079 secs + create_atoms CPU = 0.0007658 secs # setting mass, mag. moments, and interactions for bcc iron @@ -99,24 +103,24 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 4.6346382e-37 -767.89759 -15559.59 -15514.929 - 50 0.005 -1 3.6593054e-09 -1.9379563e-09 1 9.9494035e-10 -767.88014 -15557.972 -15514.929 - 100 0.01 -1 7.3731919e-09 -3.8151563e-09 1 3.9088598e-09 -767.8301 -15553.402 -15514.929 -Loop time of 4.2664 on 4 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 2.3173191e-37 -383.94879 -15175.641 -15130.98 + 50 0.005 -1 3.6593053e-09 -1.9379563e-09 1 4.9750695e-10 -383.94007 -15174.032 -15130.98 + 100 0.01 -1 7.3731899e-09 -3.8151552e-09 1 1.9550037e-09 -383.91504 -15169.485 -15130.98 +Loop time of 4.3717 on 4 procs for 100 steps with 3456 atoms -Performance: 0.203 ns/day, 118.511 hours/ns, 23.439 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.198 ns/day, 121.436 hours/ns, 22.874 timesteps/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2363 | 1.2472 | 1.2582 | 0.7 | 29.23 -Kspace | 0.21574 | 0.2267 | 0.23779 | 1.6 | 5.31 +Pair | 1.1624 | 1.1869 | 1.2125 | 1.8 | 27.15 +Kspace | 0.24468 | 0.26758 | 0.29157 | 3.6 | 6.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.024395 | 0.024487 | 0.024633 | 0.1 | 0.57 -Output | 0.0018759 | 0.0018809 | 0.001894 | 0.0 | 0.04 -Modify | 2.7639 | 2.7641 | 2.7643 | 0.0 | 64.79 -Other | | 0.00197 | | | 0.05 +Comm | 0.027149 | 0.030758 | 0.033902 | 1.7 | 0.70 +Output | 0.0030079 | 0.0030248 | 0.0030622 | 0.0 | 0.07 +Modify | 2.8782 | 2.8806 | 2.8837 | 0.1 | 65.89 +Other | | 0.002793 | | | 0.06 Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/iron/log.14Apr20.spin.iron.g++.1 b/examples/SPIN/iron/log.14Apr20.spin.iron.g++.1 new file mode 100644 index 0000000000..0f3257bc05 --- /dev/null +++ b/examples/SPIN/iron/log.14Apr20.spin.iron.g++.1 @@ -0,0 +1,141 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.00103498 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 + +set group all spin/random 31 2.2 + 250 settings made for spin/random +# set group all spin 2.2 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes +Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng + 0 0 0.076456975 4554.5462 100.00358 -0.42895634 3.2186929 -1070.429 394.43342 -1067.2103 + 50 0.005 0.076456974 4671.3033 96.520068 -0.43128393 3.1065733 -1070.3169 707.2166 -1067.2103 + 100 0.01 0.076456983 4793.2674 86.525198 -0.43550567 2.7848806 -1069.9952 1456.8628 -1067.2103 + 150 0.015 0.076456973 4894.1924 71.664875 -0.44035101 2.3065896 -1069.5169 2510.4447 -1067.2103 + 200 0.02 0.076456944 4859.9379 54.610496 -0.44591875 1.7576812 -1068.968 3686.7124 -1067.2103 + 250 0.025 0.076456953 4636.3427 38.560198 -0.45258831 1.2410899 -1068.4514 4757.3215 -1067.2103 + 300 0.03 0.076457027 4333.5734 26.459387 -0.45961266 0.85161592 -1068.0619 5505.1963 -1067.2103 + 350 0.035 0.076457102 4124.1453 20.205123 -0.46569388 0.65031758 -1067.8606 5768.9329 -1067.2103 + 400 0.04 0.076457116 4064.6843 20.142986 -0.47038245 0.64831763 -1067.8586 5521.4162 -1067.2103 + 450 0.045 0.076457072 4076.2576 25.084719 -0.4741092 0.80737114 -1068.0176 4890.8714 -1067.2103 + 500 0.05 0.076457001 4105.5788 32.863873 -0.47765283 1.0577493 -1068.268 4093.2603 -1067.2103 + 550 0.055 0.076456962 4109.0613 41.126745 -0.48188168 1.3236962 -1068.534 3337.5111 -1067.2103 + 600 0.06 0.076456996 3993.3891 47.996188 -0.48790867 1.5447946 -1068.7551 2767.4353 -1067.2103 + 650 0.065 0.076457077 3776.2342 52.386407 -0.49621451 1.6860972 -1068.8964 2458.9058 -1067.2103 + 700 0.07 0.076457137 3586.7963 54.031337 -0.50582777 1.7390405 -1068.9493 2397.5333 -1067.2103 + 750 0.075 0.076457135 3535.1994 53.389736 -0.51542639 1.7183901 -1068.9287 2514.1889 -1067.2103 + 800 0.08 0.076457118 3585.6546 51.428399 -0.52423597 1.6552629 -1068.8655 2732.6669 -1067.2103 + 850 0.085 0.076457118 3634.4891 49.293001 -0.53165471 1.5865335 -1068.7968 2977.6259 -1067.2103 + 900 0.09 0.076457126 3660.3333 47.999274 -0.53780479 1.5448939 -1068.7552 3176.4112 -1067.2103 + 950 0.095 0.076457129 3671.3259 48.180409 -0.54376787 1.5507239 -1068.761 3283.2242 -1067.2103 + 1000 0.1 0.076457139 3628.6038 49.917341 -0.55029097 1.6066284 -1068.8169 3283.2361 -1067.2103 +Loop time of 1.66624 on 1 procs for 1000 steps with 250 atoms + +Performance: 5.185 ns/day, 4.628 hours/ns, 600.152 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.73884 | 0.73884 | 0.73884 | 0.0 | 44.34 +Neigh | 0.0045731 | 0.0045731 | 0.0045731 | 0.0 | 0.27 +Comm | 0.023681 | 0.023681 | 0.023681 | 0.0 | 1.42 +Output | 0.0042441 | 0.0042441 | 0.0042441 | 0.0 | 0.25 +Modify | 0.89131 | 0.89131 | 0.89131 | 0.0 | 53.49 +Other | | 0.003589 | | | 0.22 + +Nlocal: 250 ave 250 max 250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1407 ave 1407 max 1407 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7868 ave 7868 max 7868 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15736 ave 15736 max 15736 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15736 +Ave neighs/atom = 62.944 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 diff --git a/examples/SPIN/iron/log.14Apr20.spin.iron.g++.4 b/examples/SPIN/iron/log.14Apr20.spin.iron.g++.4 new file mode 100644 index 0000000000..1cfa74559b --- /dev/null +++ b/examples/SPIN/iron/log.14Apr20.spin.iron.g++.4 @@ -0,0 +1,141 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.000688791 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 + +set group all spin/random 31 2.2 + 250 settings made for spin/random +# set group all spin 2.2 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes +Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng + 0 0 0.076456975 4554.5462 100.00358 -0.42895634 3.2186929 -1070.429 394.43342 -1067.2103 + 50 0.005 0.076456995 4714.366 96.279315 -0.42705836 3.0988245 -1070.3091 714.16563 -1067.2103 + 100 0.01 0.076457028 4844.7708 86.007787 -0.43034795 2.7682274 -1069.9785 1479.8537 -1067.2103 + 150 0.015 0.076457073 4938.5943 70.888778 -0.43554708 2.2816103 -1069.4919 2538.6386 -1067.2103 + 200 0.02 0.076457107 4910.2627 53.612031 -0.44069391 1.7255448 -1068.9358 3702.0713 -1067.2103 + 250 0.025 0.07645713 4705.3075 37.374184 -0.44525189 1.2029171 -1068.4132 4749.8323 -1067.2103 + 300 0.03 0.076457162 4418.4389 25.117093 -0.44873668 0.80841314 -1068.0187 5473.2266 -1067.2103 + 350 0.035 0.07645722 4233.0963 18.792985 -0.45135838 0.60486682 -1067.8151 5710.4039 -1067.2103 + 400 0.04 0.07645726 4204.002 18.876267 -0.4546575 0.60754729 -1067.8178 5437.712 -1067.2103 + 450 0.045 0.076457242 4221.8277 24.290539 -0.45989731 0.78180986 -1067.9921 4788.1384 -1067.2103 + 500 0.05 0.076457208 4226.337 32.849365 -0.46668115 1.0572823 -1068.2676 3961.2587 -1067.2103 + 550 0.055 0.076457211 4195.1414 42.028524 -0.47379263 1.3527207 -1068.563 3159.4718 -1067.2103 + 600 0.06 0.076457222 4043.6401 49.722783 -0.48155951 1.6003664 -1068.8106 2554.4057 -1067.2103 + 650 0.065 0.07645721 3784.8692 54.624328 -0.49066003 1.7581264 -1068.9684 2266.0816 -1067.2103 + 700 0.07 0.076457187 3576.7472 56.274292 -0.49932577 1.8112318 -1069.0215 2298.3908 -1067.2103 + 750 0.075 0.07645717 3531.6724 55.083486 -0.50591093 1.7729047 -1068.9832 2557.6667 -1067.2103 + 800 0.08 0.076457176 3593.0894 52.172747 -0.51103604 1.6792204 -1068.8895 2933.0411 -1067.2103 + 850 0.085 0.076457206 3688.4988 48.957423 -0.51573858 1.5757327 -1068.786 3313.8291 -1067.2103 + 900 0.09 0.076457231 3788.943 46.719714 -0.52043742 1.5037103 -1068.714 3600.8734 -1067.2103 + 950 0.095 0.076457251 3854.0552 46.272425 -0.52460019 1.4893139 -1068.6996 3718.2987 -1067.2103 + 1000 0.1 0.076457302 3859.0984 47.806309 -0.52719778 1.5386831 -1068.749 3641.2287 -1067.2103 +Loop time of 1.55258 on 4 procs for 1000 steps with 250 atoms + +Performance: 5.565 ns/day, 4.313 hours/ns, 644.089 timesteps/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.2109 | 0.21798 | 0.22568 | 1.1 | 14.04 +Neigh | 0.0011308 | 0.0011812 | 0.0012279 | 0.1 | 0.08 +Comm | 0.074407 | 0.082247 | 0.090297 | 2.0 | 5.30 +Output | 0.0019011 | 0.0019355 | 0.0020187 | 0.1 | 0.12 +Modify | 1.2468 | 1.2477 | 1.249 | 0.1 | 80.36 +Other | | 0.001532 | | | 0.10 + +Nlocal: 62.5 ave 66 max 60 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 846.25 ave 861 max 831 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 1962.25 ave 2091 max 1866 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +FullNghs: 3924.5 ave 4138 max 3771 min +Histogram: 1 1 0 0 0 1 0 0 0 1 + +Total # of neighbors = 15698 +Ave neighs/atom = 62.792 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 diff --git a/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.1 b/examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.1 similarity index 65% rename from examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.1 rename to examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.1 index d3389fed5a..5d07f1b71a 100644 --- a/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.1 +++ b/examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.1 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.000488997 secs + create_atoms CPU = 0.000530005 secs # setting mass, mag. moments, and interactions for bcc iron @@ -81,53 +85,53 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364 - 50 0.005 -1 0 0 1 0 -55.581417 -1125.4672 -1122.364 - 100 0.01 -1 0 0 1 0 -55.577759 -1125.1389 -1122.364 - 150 0.015 -1 0 0 1 0 -55.57219 -1124.6538 -1122.364 - 200 0.02 -1 0 0 1 0 -55.565438 -1124.099 -1122.364 - 250 0.025 -1 0 0 1 0 -55.558379 -1123.5779 -1122.364 - 300 0.03 -1 0 0 1 0 -55.551886 -1123.1862 -1122.364 - 350 0.035 -1 0 0 1 0 -55.546675 -1122.9858 -1122.364 - 400 0.04 -1 0 0 1 0 -55.543187 -1122.9869 -1122.364 - 450 0.045 -1 0 0 1 0 -55.54154 -1123.1498 -1122.364 - 500 0.05 -1 0 0 1 0 -55.541574 -1123.4037 -1122.364 - 550 0.055 -1 0 0 1 0 -55.542941 -1123.672 -1122.364 - 600 0.06 -1 0 0 1 0 -55.545209 -1123.8931 -1122.364 - 650 0.065 -1 0 0 1 0 -55.547951 -1124.0315 -1122.364 - 700 0.07 -1 0 0 1 0 -55.550801 -1124.0798 -1122.364 - 750 0.075 -1 0 0 1 0 -55.553483 -1124.0546 -1122.364 - 800 0.08 -1 0 0 1 0 -55.555816 -1123.9877 -1122.364 - 850 0.085 -1 0 0 1 0 -55.557706 -1123.916 -1122.364 - 900 0.09 -1 0 0 1 0 -55.55913 -1123.8714 -1122.364 - 950 0.095 -1 0 0 1 0 -55.560111 -1123.8726 -1122.364 - 1000 0.1 -1 0 0 1 0 -55.560705 -1123.9215 -1122.364 -Loop time of 1.70785 on 1 procs for 1000 steps with 250 atoms - -Performance: 5.059 ns/day, 4.744 hours/ns, 585.533 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads + 0 0 -1 0 0 1 0 -27.791345 -1097.7914 -1094.5727 + 50 0.005 -1 0 0 1 0 -27.790708 -1097.6764 -1094.5727 + 100 0.01 -1 0 0 1 0 -27.788879 -1097.3499 -1094.5727 + 150 0.015 -1 0 0 1 0 -27.78609 -1096.8672 -1094.5727 + 200 0.02 -1 0 0 1 0 -27.782705 -1096.3147 -1094.5727 + 250 0.025 -1 0 0 1 0 -27.779157 -1095.7952 -1094.5727 + 300 0.03 -1 0 0 1 0 -27.775883 -1095.4038 -1094.5727 + 350 0.035 -1 0 0 1 0 -27.773241 -1095.2023 -1094.5727 + 400 0.04 -1 0 0 1 0 -27.771451 -1095.201 -1094.5727 + 450 0.045 -1 0 0 1 0 -27.770578 -1095.3608 -1094.5727 + 500 0.05 -1 0 0 1 0 -27.770546 -1095.6113 -1094.5727 + 550 0.055 -1 0 0 1 0 -27.771185 -1095.8764 -1094.5727 + 600 0.06 -1 0 0 1 0 -27.772282 -1096.0948 -1094.5727 + 650 0.065 -1 0 0 1 0 -27.773629 -1096.2313 -1094.5727 + 700 0.07 -1 0 0 1 0 -27.775042 -1096.2787 -1094.5727 + 750 0.075 -1 0 0 1 0 -27.776384 -1096.2534 -1094.5727 + 800 0.08 -1 0 0 1 0 -27.777564 -1096.1872 -1094.5727 + 850 0.085 -1 0 0 1 0 -27.778533 -1096.117 -1094.5727 + 900 0.09 -1 0 0 1 0 -27.779276 -1096.0741 -1094.5727 + 950 0.095 -1 0 0 1 0 -27.779802 -1096.0771 -1094.5727 + 1000 0.1 -1 0 0 1 0 -27.780134 -1096.1278 -1094.5727 +Loop time of 1.70062 on 1 procs for 1000 steps with 250 atoms + +Performance: 5.080 ns/day, 4.724 hours/ns, 588.019 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.78812 | 0.78812 | 0.78812 | 0.0 | 46.15 -Neigh | 0.0046611 | 0.0046611 | 0.0046611 | 0.0 | 0.27 -Comm | 0.022918 | 0.022918 | 0.022918 | 0.0 | 1.34 -Output | 0.0034437 | 0.0034437 | 0.0034437 | 0.0 | 0.20 -Modify | 0.88529 | 0.88529 | 0.88529 | 0.0 | 51.84 -Other | | 0.003416 | | | 0.20 +Pair | 0.72617 | 0.72617 | 0.72617 | 0.0 | 42.70 +Neigh | 0.0045958 | 0.0045958 | 0.0045958 | 0.0 | 0.27 +Comm | 0.023132 | 0.023132 | 0.023132 | 0.0 | 1.36 +Output | 0.0035856 | 0.0035856 | 0.0035856 | 0.0 | 0.21 +Modify | 0.93966 | 0.93966 | 0.93966 | 0.0 | 55.25 +Other | | 0.003483 | | | 0.20 Nlocal: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1415 ave 1415 max 1415 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7873 ave 7873 max 7873 min +Neighs: 7872 ave 7872 max 7872 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15746 ave 15746 max 15746 min +FullNghs: 15744 ave 15744 max 15744 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 15746 -Ave neighs/atom = 62.984 +Total # of neighbors = 15744 +Ave neighs/atom = 62.976 Neighbor list builds = 6 Dangerous builds = 0 # min_style spin diff --git a/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.4 b/examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.4 similarity index 65% rename from examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.4 rename to examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.4 index 1363c81387..d1d0868e2f 100644 --- a/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.4 +++ b/examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.4 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.00102901 secs + create_atoms CPU = 0.00071311 secs # setting mass, mag. moments, and interactions for bcc iron @@ -81,53 +85,53 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364 - 50 0.005 -1 0 0 1 0 -55.581457 -1125.4635 -1122.364 - 100 0.01 -1 0 0 1 0 -55.577922 -1125.1262 -1122.364 - 150 0.015 -1 0 0 1 0 -55.572562 -1124.6305 -1122.364 - 200 0.02 -1 0 0 1 0 -55.566098 -1124.067 -1122.364 - 250 0.025 -1 0 0 1 0 -55.559384 -1123.5412 -1122.364 - 300 0.03 -1 0 0 1 0 -55.553261 -1123.1491 -1122.364 - 350 0.035 -1 0 0 1 0 -55.548413 -1122.9526 -1122.364 - 400 0.04 -1 0 0 1 0 -55.545248 -1122.9623 -1122.364 - 450 0.045 -1 0 0 1 0 -55.54387 -1123.1395 -1122.364 - 500 0.05 -1 0 0 1 0 -55.544101 -1123.4126 -1122.364 - 550 0.055 -1 0 0 1 0 -55.54558 -1123.7021 -1122.364 - 600 0.06 -1 0 0 1 0 -55.547857 -1123.9414 -1122.364 - 650 0.065 -1 0 0 1 0 -55.550495 -1124.0897 -1122.364 - 700 0.07 -1 0 0 1 0 -55.553127 -1124.136 -1122.364 - 750 0.075 -1 0 0 1 0 -55.555497 -1124.0961 -1122.364 - 800 0.08 -1 0 0 1 0 -55.557466 -1124.0053 -1122.364 - 850 0.085 -1 0 0 1 0 -55.559001 -1123.9069 -1122.364 - 900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364 - 950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364 - 1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364 -Loop time of 1.49196 on 4 procs for 1000 steps with 250 atoms - -Performance: 5.791 ns/day, 4.144 hours/ns, 670.259 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads + 0 0 -1 0 0 1 0 -27.791345 -1097.7914 -1094.5727 + 50 0.005 -1 0 0 1 0 -27.790728 -1097.6727 -1094.5727 + 100 0.01 -1 0 0 1 0 -27.78896 -1097.3371 -1094.5727 + 150 0.015 -1 0 0 1 0 -27.786276 -1096.8437 -1094.5727 + 200 0.02 -1 0 0 1 0 -27.783035 -1096.2824 -1094.5727 + 250 0.025 -1 0 0 1 0 -27.779661 -1095.758 -1094.5727 + 300 0.03 -1 0 0 1 0 -27.776574 -1095.3661 -1094.5727 + 350 0.035 -1 0 0 1 0 -27.774114 -1095.1684 -1094.5727 + 400 0.04 -1 0 0 1 0 -27.772489 -1095.1758 -1094.5727 + 450 0.045 -1 0 0 1 0 -27.771753 -1095.3498 -1094.5727 + 500 0.05 -1 0 0 1 0 -27.771823 -1095.6196 -1094.5727 + 550 0.055 -1 0 0 1 0 -27.772521 -1095.9061 -1094.5727 + 600 0.06 -1 0 0 1 0 -27.773627 -1096.1431 -1094.5727 + 650 0.065 -1 0 0 1 0 -27.774925 -1096.2899 -1094.5727 + 700 0.07 -1 0 0 1 0 -27.776234 -1096.3356 -1094.5727 + 750 0.075 -1 0 0 1 0 -27.777423 -1096.2961 -1094.5727 + 800 0.08 -1 0 0 1 0 -27.778424 -1096.2063 -1094.5727 + 850 0.085 -1 0 0 1 0 -27.779215 -1096.1093 -1094.5727 + 900 0.09 -1 0 0 1 0 -27.779817 -1096.0443 -1094.5727 + 950 0.095 -1 0 0 1 0 -27.780271 -1096.0363 -1094.5727 + 1000 0.1 -1 0 0 1 0 -27.780622 -1096.0914 -1094.5727 +Loop time of 1.54663 on 4 procs for 1000 steps with 250 atoms + +Performance: 5.586 ns/day, 4.296 hours/ns, 646.566 timesteps/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.22188 | 0.23022 | 0.23629 | 1.2 | 15.43 -Neigh | 0.0011537 | 0.0012084 | 0.0012586 | 0.1 | 0.08 -Comm | 0.068881 | 0.074134 | 0.083032 | 2.1 | 4.97 -Output | 0.0014582 | 0.001489 | 0.0015554 | 0.1 | 0.10 -Modify | 1.1825 | 1.1835 | 1.1845 | 0.1 | 79.33 -Other | | 0.001403 | | | 0.09 +Pair | 0.2086 | 0.21716 | 0.22473 | 1.2 | 14.04 +Neigh | 0.0011575 | 0.0011975 | 0.001235 | 0.1 | 0.08 +Comm | 0.070766 | 0.080324 | 0.088558 | 2.3 | 5.19 +Output | 0.0016837 | 0.0017157 | 0.0017838 | 0.1 | 0.11 +Modify | 1.2424 | 1.2446 | 1.2467 | 0.1 | 80.47 +Other | | 0.001639 | | | 0.11 Nlocal: 62.5 ave 66 max 60 min Histogram: 1 1 0 0 0 1 0 0 0 1 Nghost: 848.25 ave 861 max 834 min Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 1962.75 ave 2087 max 1870 min +Neighs: 1962.25 ave 2085 max 1870 min Histogram: 1 1 0 0 0 0 1 0 0 1 -FullNghs: 3925.5 ave 4138 max 3776 min +FullNghs: 3924.5 ave 4136 max 3776 min Histogram: 1 1 0 0 0 1 0 0 0 1 -Total # of neighbors = 15702 -Ave neighs/atom = 62.808 +Total # of neighbors = 15698 +Ave neighs/atom = 62.792 Neighbor list builds = 6 Dangerous builds = 0 # min_style spin diff --git a/examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 b/examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 deleted file mode 100644 index 40d2dcab23..0000000000 --- a/examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 +++ /dev/null @@ -1,137 +0,0 @@ -LAMMPS (18 Feb 2020) -# bcc iron in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice bcc 2.8665 -Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 250 atoms - create_atoms CPU = 0.000427961 secs - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 - -set group all spin/random 31 2.2 - 250 settings made for spin/random -# set group all spin 2.2 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 3.5 -pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe -pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.77337 - ghost atom cutoff = 5.77337 - binsize = 2.88668, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes -Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng - 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392 - 50 0.005 0.076456974 9316.7659 96.663685 -0.86504718 3.1111957 -1070.7504 709.50826 -1067.6392 - 100 0.01 0.076456983 9488.3743 86.965803 -0.88035771 2.7990619 -1070.4383 1466.6938 -1067.6392 - 150 0.015 0.076456973 9589.0566 72.421197 -0.8996913 2.3309324 -1069.9702 2534.3867 -1067.6392 - 200 0.02 0.076456944 9415.3095 55.633188 -0.921682 1.7905973 -1069.4298 3732.183 -1067.6392 - 250 0.025 0.076456953 8878.9394 39.802206 -0.94649004 1.2810649 -1068.9203 4831.5559 -1067.6392 - 300 0.03 0.076457027 8203.3388 27.882295 -0.97253854 0.8974133 -1068.5366 5612.0928 -1067.6392 - 350 0.035 0.076457103 7720.309 21.776538 -0.99708692 0.70089477 -1068.3401 5906.3057 -1067.6392 - 400 0.04 0.076457117 7531.0683 21.857102 -1.0190244 0.70348778 -1068.3427 5682.0053 -1067.6392 - 450 0.045 0.076457072 7479.8073 26.959407 -1.0389343 0.86770942 -1068.5069 5066.5077 -1067.6392 - 500 0.05 0.076457001 7461.6683 34.92521 -1.0582008 1.124095 -1068.7633 4279.2424 -1067.6392 - 550 0.055 0.076456962 7396.1112 43.405912 -1.0785156 1.397053 -1069.0363 3533.4153 -1067.6392 - 600 0.06 0.076456997 7121.894 50.544844 -1.102048 1.626825 -1069.2661 2975.8479 -1067.6392 - 650 0.065 0.076457079 6683.4805 55.261218 -1.1296588 1.7786252 -1069.4179 2683.3023 -1067.6392 - 700 0.07 0.076457136 6313.6896 57.25083 -1.1595102 1.8426624 -1069.4819 2640.5967 -1067.6392 - 750 0.075 0.076457132 6199.0363 56.934336 -1.1893875 1.8324758 -1069.4717 2778.3261 -1067.6392 - 800 0.08 0.076457116 6265.997 55.266343 -1.2181223 1.7787901 -1069.418 3020.1175 -1067.6392 - 850 0.085 0.076457116 6326.5886 53.376453 -1.2443326 1.7179626 -1069.3572 3287.9042 -1067.6392 - 900 0.09 0.076457121 6336.1261 52.279557 -1.2676425 1.6826581 -1069.3219 3504.7334 -1067.6392 - 950 0.095 0.076457122 6288.4204 52.667743 -1.2902335 1.6951522 -1069.3344 3622.1382 -1067.6392 - 1000 0.1 0.076457135 6122.1622 54.684094 -1.314147 1.76005 -1069.3993 3625.2935 -1067.6392 -Loop time of 1.6842 on 1 procs for 1000 steps with 250 atoms - -Performance: 5.130 ns/day, 4.678 hours/ns, 593.753 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.78195 | 0.78195 | 0.78195 | 0.0 | 46.43 -Neigh | 0.004627 | 0.004627 | 0.004627 | 0.0 | 0.27 -Comm | 0.022943 | 0.022943 | 0.022943 | 0.0 | 1.36 -Output | 0.0038755 | 0.0038755 | 0.0038755 | 0.0 | 0.23 -Modify | 0.86736 | 0.86736 | 0.86736 | 0.0 | 51.50 -Other | | 0.003444 | | | 0.20 - -Nlocal: 250 ave 250 max 250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1399 ave 1399 max 1399 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7855 ave 7855 max 7855 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15710 ave 15710 max 15710 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15710 -Ave neighs/atom = 62.84 -Neighbor list builds = 6 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/SPIN/iron/log.30Mar20.spin.iron.g++.4 b/examples/SPIN/iron/log.30Mar20.spin.iron.g++.4 deleted file mode 100644 index 57c9282f07..0000000000 --- a/examples/SPIN/iron/log.30Mar20.spin.iron.g++.4 +++ /dev/null @@ -1,137 +0,0 @@ -LAMMPS (18 Feb 2020) -# bcc iron in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice bcc 2.8665 -Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 250 atoms - create_atoms CPU = 0.000764847 secs - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 - -set group all spin/random 31 2.2 - 250 settings made for spin/random -# set group all spin 2.2 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 3.5 -pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe -pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.77337 - ghost atom cutoff = 5.77337 - binsize = 2.88668, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes -Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng - 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392 - 50 0.005 0.076456995 9402.4007 96.298333 -0.85659448 3.0994366 -1070.7387 714.37866 -1067.6392 - 100 0.01 0.076457028 9589.1846 86.330828 -0.87003341 2.7786247 -1070.4179 1484.2951 -1067.6392 - 150 0.015 0.076457074 9673.9268 71.603402 -0.89006992 2.3046111 -1069.9438 2551.9258 -1067.6392 - 200 0.02 0.076457106 9509.1148 54.648817 -0.91124541 1.7589146 -1069.3981 3731.1494 -1067.6392 - 250 0.025 0.076457128 9004.27 38.599515 -0.93187522 1.2423553 -1068.8816 4804.619 -1067.6392 - 300 0.03 0.076457157 8353.4371 26.383018 -0.95082226 0.8491579 -1068.4884 5563.3287 -1067.6392 - 350 0.035 0.076457207 7911.1316 20.01039 -0.96826468 0.64404992 -1068.2833 5839.6479 -1067.6392 - 400 0.04 0.076457243 7775.9492 20.097682 -0.98706373 0.64685949 -1068.2861 5601.1255 -1067.6392 - 450 0.045 0.076457231 7737.1225 25.687511 -1.0095684 0.82677249 -1068.466 4974.0031 -1067.6392 - 500 0.05 0.076457204 7676.9809 34.604697 -1.0349855 1.113779 -1068.753 4157.1837 -1067.6392 - 550 0.055 0.076457196 7550.2809 44.251809 -1.0609123 1.4242788 -1069.0635 3357.1 -1067.6392 - 600 0.06 0.076457188 7209.7657 52.475202 -1.0880854 1.6889551 -1069.3282 2752.0424 -1067.6392 - 650 0.065 0.07645718 6691.1787 57.926479 -1.1179657 1.8644087 -1069.5036 2467.7403 -1067.6392 - 700 0.07 0.076457185 6276.4003 60.030548 -1.1469999 1.9321298 -1069.5714 2510.1752 -1067.6392 - 750 0.075 0.07645719 6149.9253 59.122504 -1.1721939 1.9029037 -1069.5421 2788.7489 -1067.6392 - 800 0.08 0.076457195 6207.0587 56.349146 -1.1949365 1.813641 -1069.4529 3192.5158 -1067.6392 - 850 0.085 0.076457199 6328.4635 53.154464 -1.2164642 1.7108177 -1069.35 3602.931 -1067.6392 - 900 0.09 0.076457199 6456.2716 50.837416 -1.2366018 1.6362417 -1069.2755 3917.0758 -1067.6392 - 950 0.095 0.076457222 6495.1064 50.234549 -1.2539657 1.6168379 -1069.2561 4059.9275 -1067.6392 - 1000 0.1 0.076457266 6416.775 51.592727 -1.2671834 1.6605519 -1069.2998 4001.4995 -1067.6392 -Loop time of 1.51216 on 4 procs for 1000 steps with 250 atoms - -Performance: 5.714 ns/day, 4.200 hours/ns, 661.306 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.22741 | 0.23312 | 0.23928 | 1.1 | 15.42 -Neigh | 0.001168 | 0.0012105 | 0.001256 | 0.1 | 0.08 -Comm | 0.071545 | 0.076662 | 0.081663 | 1.8 | 5.07 -Output | 0.0016665 | 0.0017048 | 0.0017688 | 0.1 | 0.11 -Modify | 1.1968 | 1.198 | 1.1988 | 0.1 | 79.23 -Other | | 0.001447 | | | 0.10 - -Nlocal: 62.5 ave 66 max 60 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -Nghost: 844 ave 857 max 829 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Neighs: 1962.5 ave 2096 max 1855 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -FullNghs: 3925 ave 4139 max 3766 min -Histogram: 1 0 0 2 0 0 0 0 0 1 - -Total # of neighbors = 15700 -Ave neighs/atom = 62.8 -Neighbor list builds = 6 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.1 b/examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.1 new file mode 100644 index 0000000000..e4bcd538c8 --- /dev/null +++ b/examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.1 @@ -0,0 +1,141 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# fcc nickel in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.00111699 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes +Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng + 0 0 0.028733803 -2224.7591 0.20498788 100.03408 -4775.0671 -2218.3068 + 50 0.005 0.028733807 -2224.6271 0.093798492 97.987469 -10540.61 -2218.3068 + 100 0.01 0.028733815 -2224.1217 -0.12620081 90.153107 8107.9288 -2218.3068 + 150 0.015 0.028733823 -2223.2984 -0.433762 77.388213 2482.6323 -2218.3068 + 200 0.02 0.028733827 -2222.3037 -0.80329408 61.9663 1426.722 -2218.3068 + 250 0.025 0.028733825 -2221.3495 -1.21118 47.173828 1010.1027 -2218.3068 + 300 0.03 0.028733813 -2220.6532 -1.6389575 36.378126 789.93596 -2218.3068 + 350 0.035 0.028733795 -2220.3656 -2.0724228 31.919862 648.39236 -2218.3068 + 400 0.04 0.028733778 -2220.5225 -2.498882 34.352305 545.8856 -2218.3068 + 450 0.045 0.02873377 -2221.0414 -2.9067963 42.396008 468.97305 -2218.3068 + 500 0.05 0.02873377 -2221.7614 -3.2881407 53.559839 411.03247 -2218.3068 + 550 0.055 0.028733775 -2222.5025 -3.6391769 65.048917 366.0991 -2218.3068 + 600 0.06 0.028733784 -2223.1215 -3.9612604 74.645803 330.37583 -2218.3068 + 650 0.065 0.028733794 -2223.5495 -4.2623843 81.281536 303.0489 -2218.3068 + 700 0.07 0.028733802 -2223.795 -4.5550161 85.087649 283.0897 -2218.3068 + 750 0.075 0.028733805 -2223.9222 -4.8523832 87.059996 267.48601 -2218.3068 + 800 0.08 0.028733804 -2224.0176 -5.1656984 88.538724 253.94215 -2218.3068 + 850 0.085 0.028733799 -2224.1506 -5.4981915 90.600346 242.22988 -2218.3068 + 900 0.09 0.028733794 -2224.3425 -5.8400709 93.576582 232.32115 -2218.3068 + 950 0.095 0.028733796 -2224.5674 -6.1746129 97.063173 222.64192 -2218.3068 + 1000 0.1 0.028733805 -2224.7832 -6.4920444 100.40752 212.7708 -2218.3068 +Loop time of 4.1438 on 1 procs for 1000 steps with 500 atoms + +Performance: 2.085 ns/day, 11.511 hours/ns, 241.324 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.8846 | 1.8846 | 1.8846 | 0.0 | 45.48 +Neigh | 0.012244 | 0.012244 | 0.012244 | 0.0 | 0.30 +Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 0.81 +Output | 0.014202 | 0.014202 | 0.014202 | 0.0 | 0.34 +Modify | 2.1938 | 2.1938 | 2.1938 | 0.0 | 52.94 +Other | | 0.005526 | | | 0.13 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19500 ave 19500 max 19500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 39000 ave 39000 max 39000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 39000 +Ave neighs/atom = 78 +Neighbor list builds = 7 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.4 b/examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.4 new file mode 100644 index 0000000000..2ef20e4789 --- /dev/null +++ b/examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.4 @@ -0,0 +1,141 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# fcc nickel in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000680923 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes +Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng + 0 0 0.028733803 -2224.7591 0.20498788 100.03408 -4775.0671 -2218.3068 + 50 0.005 0.028733805 -2224.5402 0.18523081 96.640497 -5356.0839 -2218.3068 + 100 0.01 0.028733812 -2223.9764 0.042321266 87.900506 -24443.229 -2218.3068 + 150 0.015 0.028733818 -2223.1275 -0.20362758 74.73931 5409.1535 -2218.3068 + 200 0.02 0.028733826 -2222.1368 -0.52607498 59.379029 2258.3662 -2218.3068 + 250 0.025 0.028733831 -2221.2102 -0.90147712 45.013713 1422.5963 -2218.3068 + 300 0.03 0.028733827 -2220.558 -1.3121131 34.902868 1037.9833 -2218.3068 + 350 0.035 0.028733817 -2220.3198 -1.7411113 31.20948 805.99534 -2218.3068 + 400 0.04 0.028733807 -2220.5162 -2.1695831 34.253525 646.07984 -2218.3068 + 450 0.045 0.028733802 -2221.0547 -2.581156 42.602248 532.25918 -2218.3068 + 500 0.05 0.028733805 -2221.7784 -2.9684862 53.822318 451.09419 -2218.3068 + 550 0.055 0.028733814 -2222.5255 -3.3338614 65.405638 392.41628 -2218.3068 + 600 0.06 0.028733822 -2223.1693 -3.6823124 75.38674 349.28401 -2218.3068 + 650 0.065 0.028733828 -2223.6339 -4.0182131 82.590109 317.40382 -2218.3068 + 700 0.07 0.028733827 -2223.907 -4.3515619 86.82355 294.41794 -2218.3068 + 750 0.075 0.028733822 -2224.0293 -4.6966825 88.720045 278.64174 -2218.3068 + 800 0.08 0.02873382 -2224.064 -5.0589353 89.257884 267.43696 -2218.3068 + 850 0.085 0.028733824 -2224.0702 -5.4291065 89.354006 257.51219 -2218.3068 + 900 0.09 0.028733833 -2224.0977 -5.7927329 89.780835 246.96548 -2218.3068 + 950 0.095 0.028733835 -2224.1852 -6.1414644 91.136895 236.30442 -2218.3068 + 1000 0.1 0.028733828 -2224.3442 -6.472877 93.602509 227.18362 -2218.3068 +Loop time of 2.57923 on 4 procs for 1000 steps with 500 atoms + +Performance: 3.350 ns/day, 7.165 hours/ns, 387.713 timesteps/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.52633 | 0.53745 | 0.55615 | 1.6 | 20.84 +Neigh | 0.0030599 | 0.0031699 | 0.0032969 | 0.2 | 0.12 +Comm | 0.10599 | 0.1261 | 0.13713 | 3.4 | 4.89 +Output | 0.0051079 | 0.0051572 | 0.0052865 | 0.1 | 0.20 +Modify | 1.9032 | 1.9052 | 1.9065 | 0.1 | 73.87 +Other | | 0.002202 | | | 0.09 + +Nlocal: 125 ave 138 max 115 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 1099 ave 1109 max 1086 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 4875 ave 5336 max 4525 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +FullNghs: 9750 ave 10764 max 8970 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 39000 +Ave neighs/atom = 78 +Neighbor list builds = 7 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.1 b/examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.1 new file mode 100644 index 0000000000..a9c6dc1ea4 --- /dev/null +++ b/examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# fcc nickel in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000916958 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes +Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng + 0 0 0.028733803 -2224.7478 0.21626519 100.03408 -4301.853 -2218.2955 + 50 0.005 0.028732018 -2224.6158 0.10507552 97.987527 -8506.178 -2218.2955 + 100 0.01 0.028730353 -2224.1105 -0.11492231 90.153208 9821.9545 -2218.2955 + 150 0.015 0.028729179 -2223.2871 -0.42247044 77.388252 2612.6762 -2218.2955 + 200 0.02 0.028730623 -2222.2924 -0.79199024 61.966499 1465.6684 -2218.2955 + 250 0.025 0.02873338 -2221.3383 -1.199896 47.175023 1028.0909 -2218.2955 + 300 0.03 0.028732667 -2220.6421 -1.6277461 36.381371 800.14526 -2218.2955 + 350 0.035 0.028726646 -2220.3547 -2.0613125 31.92537 654.96081 -2218.2955 + 400 0.04 0.028719587 -2220.5116 -2.4878332 34.358607 550.47697 -2218.2955 + 450 0.045 0.028713837 -2221.0303 -2.8957078 42.400515 472.35844 -2218.2955 + 500 0.05 0.028707813 -2221.7502 -3.2769128 53.560569 413.68656 -2218.2955 + 550 0.055 0.028706758 -2222.4909 -3.627757 65.045564 368.28172 -2218.2955 + 600 0.06 0.02871485 -2223.1098 -3.9496387 74.639348 332.20637 -2218.2955 + 650 0.065 0.028726143 -2223.5376 -4.2505578 81.273271 304.61479 -2218.2954 + 700 0.07 0.028732341 -2223.7831 -4.5429323 85.078158 284.47251 -2218.2954 + 750 0.075 0.028732637 -2223.9102 -4.8399235 87.049135 268.76484 -2218.2954 + 800 0.08 0.028731303 -2224.0055 -5.1527352 88.526667 255.14878 -2218.2954 + 850 0.085 0.028728379 -2224.1384 -5.4846326 90.587963 243.32753 -2218.2954 + 900 0.09 0.028721628 -2224.3304 -5.8258679 93.565089 233.2995 -2218.2954 + 950 0.095 0.028715574 -2224.5555 -6.1597678 97.054035 223.54492 -2218.2954 + 1000 0.1 0.02871582 -2224.7714 -6.4766454 100.40218 213.59853 -2218.2954 +Loop time of 4.15073 on 1 procs for 1000 steps with 500 atoms + +Performance: 2.082 ns/day, 11.530 hours/ns, 240.921 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.8514 | 1.8514 | 1.8514 | 0.0 | 44.60 +Neigh | 0.012244 | 0.012244 | 0.012244 | 0.0 | 0.29 +Comm | 0.032971 | 0.032971 | 0.032971 | 0.0 | 0.79 +Output | 0.027815 | 0.027815 | 0.027815 | 0.0 | 0.67 +Modify | 2.2209 | 2.2209 | 2.2209 | 0.0 | 53.51 +Other | | 0.005408 | | | 0.13 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19500 ave 19500 max 19500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 39000 ave 39000 max 39000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 39000 +Ave neighs/atom = 78 +Neighbor list builds = 7 +Dangerous builds = 0 + + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.4 b/examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.4 new file mode 100644 index 0000000000..9a25cb1fb3 --- /dev/null +++ b/examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# fcc nickel in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000750065 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes +Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng + 0 0 0.028733803 -2224.7478 0.21626519 100.03408 -4301.853 -2218.2955 + 50 0.005 0.028732084 -2224.5289 0.19650376 96.640616 -4777.5312 -2218.2955 + 100 0.01 0.028730714 -2223.9652 0.053583455 87.900827 -16071.152 -2218.2955 + 150 0.015 0.028730068 -2223.1163 -0.19237362 74.739735 6053.4731 -2218.2955 + 200 0.02 0.028732658 -2222.1255 -0.5148243 59.37938 2354.2236 -2218.2955 + 250 0.025 0.028736824 -2221.1989 -0.89021871 45.013765 1456.8539 -2218.2955 + 300 0.03 0.028734673 -2220.5467 -1.3008412 34.902634 1054.9996 -2218.2955 + 350 0.035 0.028726346 -2220.3085 -1.7298348 31.209321 816.00699 -2218.2955 + 400 0.04 0.028721022 -2220.5048 -2.1583012 34.253626 652.5234 -2218.2955 + 450 0.045 0.028722238 -2221.0433 -2.5698412 42.602344 536.67287 -2218.2955 + 500 0.05 0.02872462 -2221.767 -2.9571093 53.822165 454.37668 -2218.2955 + 550 0.055 0.02872545 -2222.5141 -3.3223962 65.405129 395.00593 -2218.2955 + 600 0.06 0.02873171 -2223.1579 -3.6706939 75.385253 351.37664 -2218.2955 + 650 0.065 0.028744439 -2223.6223 -4.0063211 82.586428 319.12437 -2218.2954 + 700 0.07 0.028756808 -2223.8952 -4.3392538 86.816357 295.88017 -2218.2954 + 750 0.075 0.028765368 -2224.0172 -4.6838051 88.708218 279.91792 -2218.2954 + 800 0.08 0.028773583 -2224.0515 -5.0453234 89.24056 268.55561 -2218.2954 + 850 0.085 0.028781239 -2224.0574 -5.4146399 89.331407 258.50935 -2218.2954 + 900 0.09 0.028787568 -2224.0847 -5.7774277 89.755159 247.86416 -2218.2954 + 950 0.095 0.028794703 -2224.1722 -6.1254539 91.111184 237.12719 -2218.2954 + 1000 0.1 0.028801253 -2224.3313 -6.4562841 93.577969 227.97114 -2218.2954 +Loop time of 2.49458 on 4 procs for 1000 steps with 500 atoms + +Performance: 3.464 ns/day, 6.929 hours/ns, 400.868 timesteps/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.52895 | 0.53652 | 0.54117 | 0.6 | 21.51 +Neigh | 0.003077 | 0.0032379 | 0.003371 | 0.2 | 0.13 +Comm | 0.11315 | 0.1193 | 0.12956 | 1.8 | 4.78 +Output | 0.0093312 | 0.0093816 | 0.0094745 | 0.1 | 0.38 +Modify | 1.8206 | 1.8239 | 1.8254 | 0.1 | 73.11 +Other | | 0.00229 | | | 0.09 + +Nlocal: 125 ave 138 max 115 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 1099 ave 1109 max 1086 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 4875 ave 5337 max 4528 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +FullNghs: 9750 ave 10764 max 8970 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 39000 +Ave neighs/atom = 78 +Neighbor list builds = 7 +Dangerous builds = 0 + + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1 b/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1 deleted file mode 100644 index 66e5bee461..0000000000 --- a/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1 +++ /dev/null @@ -1,137 +0,0 @@ -LAMMPS (18 Feb 2020) -# fcc nickel in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice fcc 3.524 -Lattice spacing in x,y,z = 3.524 3.524 3.524 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.00049305 secs - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.69 - -set group all spin/random 31 0.63 - 500 settings made for spin/random -#set group all spin 0.63 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Ni99.eam.alloy Ni -pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.90375 - ghost atom cutoff = 5.90375 - binsize = 2.95187, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes -Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng - 0 0 0.028733803 -2224.5541 0.40997576 100.03408 -9550.1342 -2218.1018 - 50 0.005 0.028733807 -2224.6473 0.070491717 101.47879 -56307.038 -2218.1018 - 100 0.01 0.028733815 -2224.6635 -0.70937134 101.7311 5851.6355 -2218.1018 - 150 0.015 0.028733823 -2224.5281 -1.853981 99.63039 2395.8677 -2218.1018 - 200 0.02 0.028733828 -2224.2197 -3.2679239 94.850105 1482.3486 -2218.1018 - 250 0.025 0.028733824 -2223.8066 -4.863967 88.444584 1100.7396 -2218.1018 - 300 0.03 0.028733807 -2223.4353 -6.5763457 82.689581 899.56642 -2218.1018 - 350 0.035 0.028733783 -2223.2689 -8.3489158 80.108798 768.64457 -2218.1018 - 400 0.04 0.028733763 -2223.4151 -10.120216 82.374947 670.03091 -2218.1018 - 450 0.045 0.028733755 -2223.8949 -11.828932 89.814597 593.77931 -2218.1018 - 500 0.05 0.028733762 -2224.6419 -13.423712 101.39613 535.03371 -2218.1018 - 550 0.055 0.028733783 -2225.5242 -14.866724 115.07399 489.92024 -2218.1018 - 600 0.06 0.028733801 -2226.3952 -16.135279 128.57849 458.66654 -2218.1018 - 650 0.065 0.028733804 -2227.1464 -17.222838 140.22402 440.11437 -2218.1018 - 700 0.07 0.028733795 -2227.752 -18.154813 149.61295 425.91356 -2218.1018 - 750 0.075 0.028733781 -2228.2659 -18.996903 157.5814 412.82654 -2218.1018 - 800 0.08 0.028733768 -2228.7393 -19.804249 164.92075 407.77954 -2218.1018 - 850 0.085 0.028733752 -2229.1748 -20.579151 171.67278 406.84726 -2218.1018 - 900 0.09 0.028733728 -2229.5618 -21.294277 177.67238 399.69633 -2218.1018 - 950 0.095 0.028733715 -2229.9224 -21.943945 183.2621 389.92281 -2218.1018 - 1000 0.1 0.02873374 -2230.292 -22.551277 188.99284 383.19592 -2218.1018 -Loop time of 4.28976 on 1 procs for 1000 steps with 500 atoms - -Performance: 2.014 ns/day, 11.916 hours/ns, 233.113 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.0329 | 2.0329 | 2.0329 | 0.0 | 47.39 -Neigh | 0.016131 | 0.016131 | 0.016131 | 0.0 | 0.38 -Comm | 0.032732 | 0.032732 | 0.032732 | 0.0 | 0.76 -Output | 0.0141 | 0.0141 | 0.0141 | 0.0 | 0.33 -Modify | 2.1889 | 2.1889 | 2.1889 | 0.0 | 51.03 -Other | | 0.005065 | | | 0.12 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1956 ave 1956 max 1956 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 19504 ave 19504 max 19504 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 39008 ave 39008 max 39008 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 39008 -Ave neighs/atom = 78.016 -Neighbor list builds = 9 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:04 diff --git a/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4 b/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4 deleted file mode 100644 index 4c25816b7a..0000000000 --- a/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4 +++ /dev/null @@ -1,137 +0,0 @@ -LAMMPS (18 Feb 2020) -# fcc nickel in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice fcc 3.524 -Lattice spacing in x,y,z = 3.524 3.524 3.524 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000828981 secs - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.69 - -set group all spin/random 31 0.63 - 500 settings made for spin/random -#set group all spin 0.63 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Ni99.eam.alloy Ni -pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.90375 - ghost atom cutoff = 5.90375 - binsize = 2.95187, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes -Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng - 0 0 0.028733803 -2224.5541 0.40997576 100.03408 -9550.1342 -2218.1018 - 50 0.005 0.028733805 -2224.4707 0.25324083 98.741633 -15727.749 -2218.1018 - 100 0.01 0.028733812 -2224.3632 -0.37320751 97.073875 11244.373 -2218.1018 - 150 0.015 0.028733819 -2224.1696 -1.3971549 94.073447 3250.0517 -2218.1018 - 200 0.02 0.028733825 -2223.8695 -2.7238372 89.419944 1838.752 -2218.1018 - 250 0.025 0.028733829 -2223.5247 -4.2684428 84.07494 1304.3675 -2218.1018 - 300 0.03 0.028733824 -2223.266 -5.9636712 80.06368 1025.7815 -2218.1018 - 350 0.035 0.02873381 -2223.221 -7.7386326 79.366702 844.49729 -2218.1018 - 400 0.04 0.028733802 -2223.4588 -9.5148059 83.052751 715.20758 -2218.1018 - 450 0.045 0.028733806 -2223.9896 -11.234935 91.282747 621.75552 -2218.1018 - 500 0.05 0.02873381 -2224.7775 -12.875184 103.49836 550.04479 -2218.1018 - 550 0.055 0.028733808 -2225.7236 -14.413473 118.16526 495.70417 -2218.1018 - 600 0.06 0.028733803 -2226.67 -15.812466 132.83837 461.35805 -2218.1018 - 650 0.065 0.028733808 -2227.4809 -17.061311 145.41049 444.38951 -2218.1018 - 700 0.07 0.028733818 -2228.0887 -18.181903 154.83414 438.85866 -2218.1018 - 750 0.075 0.028733823 -2228.4598 -19.176259 160.58645 436.90462 -2218.1018 - 800 0.08 0.028733825 -2228.6173 -20.035157 163.02829 429.73193 -2218.1018 - 850 0.085 0.028733825 -2228.707 -20.806548 164.4197 419.73763 -2218.1018 - 900 0.09 0.028733829 -2228.9287 -21.571419 167.8571 411.59699 -2218.1018 - 950 0.095 0.028733825 -2229.39 -22.365879 175.00875 402.66175 -2218.1018 - 1000 0.1 0.028733821 -2230.014 -23.133464 184.68305 391.05824 -2218.1018 -Loop time of 2.4967 on 4 procs for 1000 steps with 500 atoms - -Performance: 3.461 ns/day, 6.935 hours/ns, 400.528 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.56602 | 0.57191 | 0.57641 | 0.5 | 22.91 -Neigh | 0.0040138 | 0.0041498 | 0.0043001 | 0.2 | 0.17 -Comm | 0.10294 | 0.10725 | 0.11458 | 1.5 | 4.30 -Output | 0.0047452 | 0.0047795 | 0.0048621 | 0.1 | 0.19 -Modify | 1.8049 | 1.8066 | 1.8079 | 0.1 | 72.36 -Other | | 0.002003 | | | 0.08 - -Nlocal: 125 ave 139 max 112 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 1099 ave 1112 max 1085 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -Neighs: 4876 ave 5386 max 4426 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -FullNghs: 9752 ave 10845 max 8737 min -Histogram: 1 0 1 0 0 0 1 0 0 1 - -Total # of neighbors = 39008 -Ave neighs/atom = 78.016 -Neighbor list builds = 9 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1 b/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1 deleted file mode 100644 index 8032896b31..0000000000 --- a/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1 +++ /dev/null @@ -1,138 +0,0 @@ -LAMMPS (18 Feb 2020) -# fcc nickel in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice fcc 3.524 -Lattice spacing in x,y,z = 3.524 3.524 3.524 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.00045085 secs - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.69 - -set group all spin/random 31 0.63 - 500 settings made for spin/random -#set group all spin 0.63 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Ni99.eam.alloy Ni -pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.90375 - ghost atom cutoff = 5.90375 - binsize = 2.95187, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes -Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng - 0 0 0.028733803 -2224.5428 0.42125307 100.03408 -8603.706 -2218.0905 - 50 0.005 0.028732021 -2224.6359 0.081895124 101.47887 -34407.888 -2218.0904 - 100 0.01 0.0287304 -2224.6517 -0.69755414 101.73105 6238.4535 -2218.09 - 150 0.015 0.028729403 -2224.5158 -1.8417372 99.629794 2452.7607 -2218.0896 - 200 0.02 0.028731067 -2224.2073 -3.2554838 94.849715 1501.8625 -2218.0895 - 250 0.025 0.028732765 -2223.7944 -4.851641 88.447019 1110.3291 -2218.0895 - 300 0.03 0.028728169 -2223.4237 -6.5643692 82.697813 905.2202 -2218.0896 - 350 0.035 0.02871707 -2223.2576 -8.3372672 80.122838 772.40218 -2218.0896 - 400 0.04 0.028706605 -2223.4037 -10.108553 82.389555 672.72236 -2218.0895 - 450 0.045 0.028701727 -2223.883 -11.816999 89.823176 595.82956 -2218.0894 - 500 0.05 0.028706691 -2224.6296 -13.411565 101.39804 536.65866 -2218.0894 - 550 0.055 0.028714065 -2225.5117 -14.854639 115.07511 491.25787 -2218.0893 - 600 0.06 0.028713691 -2226.3826 -16.123209 128.58093 459.82107 -2218.089 - 650 0.065 0.028713232 -2227.1333 -17.210742 140.22137 441.15183 -2218.089 - 700 0.07 0.02871245 -2227.7384 -18.142557 149.60156 426.80154 -2218.0889 - 750 0.075 0.028712431 -2228.2524 -18.984934 157.56849 413.61924 -2218.0891 - 800 0.08 0.02872489 -2228.7266 -19.793136 164.91833 408.49483 -2218.0892 - 850 0.085 0.028733709 -2229.1638 -20.569819 171.69348 407.47868 -2218.0894 - 900 0.09 0.028737031 -2229.5524 -21.287104 177.71981 400.24086 -2218.0894 - 950 0.095 0.028743446 -2229.9131 -21.938194 183.31613 390.46773 -2218.089 - 1000 0.1 0.028751809 -2230.2806 -22.545689 189.01672 383.80802 -2218.0888 -Loop time of 4.46096 on 1 procs for 1000 steps with 500 atoms - -Performance: 1.937 ns/day, 12.392 hours/ns, 224.167 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.0813 | 2.0813 | 2.0813 | 0.0 | 46.65 -Neigh | 0.016021 | 0.016021 | 0.016021 | 0.0 | 0.36 -Comm | 0.03261 | 0.03261 | 0.03261 | 0.0 | 0.73 -Output | 0.02771 | 0.02771 | 0.02771 | 0.0 | 0.62 -Modify | 2.2983 | 2.2983 | 2.2983 | 0.0 | 51.52 -Other | | 0.005103 | | | 0.11 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1956 ave 1956 max 1956 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 19504 ave 19504 max 19504 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 39008 ave 39008 max 39008 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 39008 -Ave neighs/atom = 78.016 -Neighbor list builds = 9 -Dangerous builds = 0 - - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:04 diff --git a/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4 b/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4 deleted file mode 100644 index 988fc04869..0000000000 --- a/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4 +++ /dev/null @@ -1,138 +0,0 @@ -LAMMPS (18 Feb 2020) -# fcc nickel in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice fcc 3.524 -Lattice spacing in x,y,z = 3.524 3.524 3.524 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000782013 secs - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.69 - -set group all spin/random 31 0.63 - 500 settings made for spin/random -#set group all spin 0.63 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Ni99.eam.alloy Ni -pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.90375 - ghost atom cutoff = 5.90375 - binsize = 2.95187, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes -Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng - 0 0 0.028733803 -2224.5428 0.42125307 100.03408 -8603.706 -2218.0905 - 50 0.005 0.028732088 -2224.4593 0.26463371 98.74184 -13360.862 -2218.0904 - 100 0.01 0.02873076 -2224.3514 -0.36143851 97.074246 12749.405 -2218.09 - 150 0.015 0.028730298 -2224.1575 -1.3850362 94.073558 3353.8731 -2218.0897 - 200 0.02 0.028733079 -2223.8571 -2.7114965 89.419616 1868.0661 -2218.0895 - 250 0.025 0.028735725 -2223.5121 -4.2558913 84.074249 1317.4563 -2218.0893 - 300 0.03 0.028728939 -2223.2534 -5.9510826 80.063263 1033.1632 -2218.0893 - 350 0.035 0.028716731 -2223.2086 -7.7261895 79.36782 849.1925 -2218.0893 - 400 0.04 0.02871114 -2223.4464 -9.5023795 83.055773 718.36408 -2218.0893 - 450 0.045 0.02870879 -2223.9772 -11.222456 91.28713 624.04151 -2218.0891 - 500 0.05 0.028708873 -2224.7652 -12.862835 103.50343 551.85983 -2218.0892 - 550 0.055 0.028710315 -2225.7112 -14.401137 118.16778 497.19527 -2218.0893 - 600 0.06 0.028707016 -2226.6569 -15.799412 132.83264 462.57721 -2218.089 - 650 0.065 0.028706727 -2227.4667 -17.047289 145.39247 445.40608 -2218.0888 - 700 0.07 0.028710482 -2228.0737 -18.167238 154.80131 439.71677 -2218.0889 - 750 0.075 0.028705169 -2228.444 -19.160954 160.53663 437.67621 -2218.0892 - 800 0.08 0.028695336 -2228.6 -20.018327 162.95918 430.42912 -2218.089 - 850 0.085 0.028688393 -2228.6885 -20.787999 164.33238 420.42991 -2218.0889 - 900 0.09 0.028684101 -2228.9098 -21.551488 167.76167 412.29955 -2218.089 - 950 0.095 0.028684705 -2229.3715 -22.344783 174.918 403.31757 -2218.0891 - 1000 0.1 0.028691284 -2229.9963 -23.110976 184.60192 391.677 -2218.0893 -Loop time of 2.47906 on 4 procs for 1000 steps with 500 atoms - -Performance: 3.485 ns/day, 6.886 hours/ns, 403.379 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.56758 | 0.5737 | 0.58816 | 1.1 | 23.14 -Neigh | 0.0040202 | 0.0041578 | 0.0043211 | 0.2 | 0.17 -Comm | 0.095586 | 0.11185 | 0.11853 | 2.8 | 4.51 -Output | 0.0089667 | 0.0089974 | 0.0090702 | 0.0 | 0.36 -Modify | 1.7759 | 1.7783 | 1.7802 | 0.1 | 71.73 -Other | | 0.002029 | | | 0.08 - -Nlocal: 125 ave 139 max 112 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 1099 ave 1112 max 1085 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -Neighs: 4876 ave 5385 max 4427 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -FullNghs: 9752 ave 10845 max 8737 min -Histogram: 1 0 1 0 0 0 1 0 0 1 - -Total # of neighbors = 39008 -Ave neighs/atom = 78.016 -Neighbor list builds = 9 -Dangerous builds = 0 - - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.1 b/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1 similarity index 61% rename from examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.1 rename to examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1 index fa198eff46..4a744700f9 100644 --- a/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.1 +++ b/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal dimension 3 boundary p p p @@ -12,7 +14,7 @@ read_data Norm_randXY_8x8x32.data 1 by 1 by 1 MPI processor grid reading atoms ... 8192 atoms - read_data CPU = 0.0118952 secs + read_data CPU = 0.022048 secs mass 1 58.93 @@ -68,26 +70,26 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 19.99 | 19.99 | 19.99 Mbytes Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 0 0 0.0177864461018737 -37220.5576936917 -1323.65841279979 2548.797549338 0 -37220.5576936917 - 20 0.002 0.0177864377251544 -37220.5994965056 -1323.70032173151 2519.80540924064 0.0394803272360477 -37220.5576959255 - 40 0.004 0.0177864729727686 -37220.717561009 -1323.81992477223 2447.83071191612 0.150986538096776 -37220.5577010151 - 60 0.006 0.0177865119365897 -37220.8942652674 -1324.00293472823 2367.90992140844 0.317876389336898 -37220.5577073311 - 80 0.008 0.0177865171615599 -37221.1075079483 -1324.23190710734 2303.19917875015 0.519276751090729 -37220.5577133816 - 100 0.01 0.0177865063215865 -37221.3356992435 -1324.49029089774 2257.76234547925 0.734797362055872 -37220.5577179524 -Loop time of 14.8107 on 1 procs for 100 steps with 8192 atoms + 0 0 0.0177864461018737 -36558.7284872918 -661.829206399896 1274.398774669 0 -36558.7284872918 + 20 0.002 0.0177864377256184 -36558.7389378387 -661.839683504936 1259.94171978912 0.00986992693139795 -36558.7284878577 + 40 0.004 0.017786472977471 -36558.7684525639 -661.869582914286 1224.05894016152 0.0377451568363827 -36558.7284891299 + 60 0.006 0.0177865119543331 -36558.8126238543 -661.915330492427 1184.24369688088 0.0794631076347515 -36558.728490712 + 80 0.008 0.0177865172048059 -36558.8659242367 -661.972562482488 1152.05459929593 0.129803482511904 -36558.7284922233 + 100 0.01 0.0177865063752424 -36558.9229549739 -662.037138807935 1129.51470280479 0.183667498513087 -36558.7284933644 +Loop time of 14.3276 on 1 procs for 100 steps with 8192 atoms -Performance: 0.058 ns/day, 411.409 hours/ns, 6.752 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.060 ns/day, 397.988 hours/ns, 6.980 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.4899 | 4.4899 | 4.4899 | 0.0 | 30.32 -Neigh | 3.6436 | 3.6436 | 3.6436 | 0.0 | 24.60 -Comm | 0.05441 | 0.05441 | 0.05441 | 0.0 | 0.37 -Output | 2.4368 | 2.4368 | 2.4368 | 0.0 | 16.45 -Modify | 4.1707 | 4.1707 | 4.1707 | 0.0 | 28.16 -Other | | 0.01532 | | | 0.10 +Pair | 4.0409 | 4.0409 | 4.0409 | 0.0 | 28.20 +Neigh | 3.6219 | 3.6219 | 3.6219 | 0.0 | 25.28 +Comm | 0.055327 | 0.055327 | 0.055327 | 0.0 | 0.39 +Output | 2.4259 | 2.4259 | 2.4259 | 0.0 | 16.93 +Modify | 4.1688 | 4.1688 | 4.1688 | 0.0 | 29.10 +Other | | 0.01477 | | | 0.10 Nlocal: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.4 similarity index 61% rename from examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.4 rename to examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.4 index 16be3ba1ab..6ce648abf3 100644 --- a/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.4 +++ b/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal dimension 3 boundary p p p @@ -12,7 +14,7 @@ read_data Norm_randXY_8x8x32.data 1 by 1 by 4 MPI processor grid reading atoms ... 8192 atoms - read_data CPU = 0.0181651 secs + read_data CPU = 0.013634 secs mass 1 58.93 @@ -68,26 +70,26 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 8.961 | 9.047 | 9.29 Mbytes Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 0 0 0.0177864461018739 -37220.5576936996 -1323.65841279979 2548.797549338 0 -37220.5576936996 - 20 0.002 0.0177863936833753 -37220.5994965026 -1323.70032172864 2519.8055385037 0.0394803245313843 -37220.5576959254 - 40 0.004 0.0177864533855652 -37220.7175609833 -1323.8199247464 2447.83102207917 0.150986513868405 -37220.557701015 - 60 0.006 0.0177865576955448 -37220.8942651864 -1324.0029346455 2367.91034677324 0.317876312538184 -37220.5577073314 - 80 0.008 0.0177865881669081 -37221.1075077771 -1324.23190693081 2303.19965736826 0.519276589926842 -37220.557713381 - 100 0.01 0.017786564605084 -37221.335698964 -1324.49029060173 2257.76286027282 0.734797098519806 -37220.557717952 -Loop time of 4.28539 on 4 procs for 100 steps with 8192 atoms + 0 0 0.0177864461018739 -36558.7284872997 -661.829206399894 1274.398774669 0 -36558.7284872997 + 20 0.002 0.0177863981273124 -36558.7389378386 -661.839683504262 1259.94177798388 0.00986992629371963 -36558.7284878582 + 40 0.004 0.0177864622701489 -36558.7684525586 -661.869582908114 1224.05908191331 0.0377451510479599 -36558.7284891308 + 60 0.006 0.0177865625037858 -36558.8126238326 -661.915330472361 1184.24389640891 0.0794630890177406 -36558.72849071 + 80 0.008 0.0177865898045059 -36558.8659241943 -661.972562439245 1152.05483020781 0.129803443061299 -36558.7284922226 + 100 0.01 0.017786565190115 -36558.9229549058 -662.037138735432 1129.51495182843 0.183667434061771 -36558.7284933646 +Loop time of 4.35911 on 4 procs for 100 steps with 8192 atoms -Performance: 0.202 ns/day, 119.039 hours/ns, 23.335 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.198 ns/day, 121.086 hours/ns, 22.940 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.1858 | 1.19 | 1.1928 | 0.2 | 27.77 -Neigh | 0.95854 | 0.96256 | 0.96919 | 0.4 | 22.46 -Comm | 0.037895 | 0.047635 | 0.054238 | 2.8 | 1.11 -Output | 0.61455 | 0.62999 | 0.64348 | 1.4 | 14.70 -Modify | 1.4377 | 1.4509 | 1.4673 | 0.9 | 33.86 -Other | | 0.004326 | | | 0.10 +Pair | 1.0924 | 1.1043 | 1.1117 | 0.7 | 25.33 +Neigh | 0.93575 | 0.94926 | 0.98325 | 2.0 | 21.78 +Comm | 0.044663 | 0.088288 | 0.11128 | 8.7 | 2.03 +Output | 0.64199 | 0.6587 | 0.67226 | 1.4 | 15.11 +Modify | 1.5412 | 1.5535 | 1.5706 | 0.9 | 35.64 +Other | | 0.005046 | | | 0.12 Nlocal: 2048 ave 2061 max 2035 min Histogram: 1 0 0 1 0 0 1 0 0 1 diff --git a/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.1 b/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.1 similarity index 63% rename from examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.1 rename to examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.1 index f53db873ae..652f7da474 100644 --- a/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.1 +++ b/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # start a spin-lattice simulation from a data file units metal atom_style spin @@ -10,13 +12,13 @@ boundary p p p atom_modify map array read_restart restart_hcp_cobalt.equil -WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:752) +WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:736) restoring atom style spin from restart orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 1 by 1 MPI processor grid restoring pair style spin/exchange from restart 500 atoms - read_restart CPU = 0.00177002 secs + read_restart CPU = 0.00179696 secs # setting mass, mag. moments, and interactions @@ -74,26 +76,26 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 1000 0 0.108317262557656 -2205.7648720089 -10.7649197733649 5076.84957372419 0 -2205.7648720089 - 1020 0.002 0.108317318482233 -2205.8021103803 -10.8022550516195 5018.95727168301 0.577304300153637 -2205.76487378396 - 1040 0.004 0.108317415532953 -2205.90771081135 -10.9092708333549 4927.95927843222 2.21443906326453 -2205.76487769286 - 1060 0.006 0.108317473584086 -2206.06738585221 -11.0748008072977 4837.32955198593 4.68991434259399 -2205.76488256723 - 1080 0.008 0.108317450667394 -2206.26307866122 -11.2852665400894 4752.65742551055 7.7237909750654 -2205.76488786887 - 1100 0.01 0.108317381194814 -2206.47496470578 -11.52585602487 4656.83083447122 11.0087303030003 -2205.76489265824 -Loop time of 0.984859 on 1 procs for 100 steps with 500 atoms + 1000 0 0.108317262557656 -2200.38241212222 -5.38245988668244 2538.4247868621 0 -2200.38241212222 + 1020 0.002 0.108317318495042 -2200.39172132133 -5.39179331134703 2513.42968070374 0.144319963844279 -2200.38241256643 + 1040 0.004 0.108317415558744 -2200.41811580407 -5.418541526637 2478.87571728648 0.553516420254567 -2200.38241354532 + 1060 0.006 0.108317473592946 -2200.45801216332 -5.45990062771403 2449.77257658726 1.17203792179707 -2200.38241476526 + 1080 0.008 0.108317450745396 -2200.5068824087 -5.51245983698347 2427.25022669715 1.92968606059505 -2200.3824160902 + 1100 0.01 0.108317381572202 -2200.55976028827 -5.57250071024394 2400.86131889957 2.74946927499959 -2200.38241728649 +Loop time of 0.954493 on 1 procs for 100 steps with 500 atoms -Performance: 0.877 ns/day, 27.357 hours/ns, 101.537 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.905 ns/day, 26.514 hours/ns, 104.768 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.3014 | 0.3014 | 0.3014 | 0.0 | 30.60 -Neigh | 0.26063 | 0.26063 | 0.26063 | 0.0 | 26.46 -Comm | 0.0070357 | 0.0070357 | 0.0070357 | 0.0 | 0.71 -Output | 0.14148 | 0.14148 | 0.14148 | 0.0 | 14.37 -Modify | 0.27309 | 0.27309 | 0.27309 | 0.0 | 27.73 -Other | | 0.001222 | | | 0.12 +Pair | 0.27043 | 0.27043 | 0.27043 | 0.0 | 28.33 +Neigh | 0.26148 | 0.26148 | 0.26148 | 0.0 | 27.40 +Comm | 0.0071123 | 0.0071123 | 0.0071123 | 0.0 | 0.75 +Output | 0.14169 | 0.14169 | 0.14169 | 0.0 | 14.84 +Modify | 0.2726 | 0.2726 | 0.2726 | 0.0 | 28.56 +Other | | 0.001178 | | | 0.12 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.4 b/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.4 similarity index 62% rename from examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.4 rename to examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.4 index 274b58a16b..c22c672f6b 100644 --- a/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.4 +++ b/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # start a spin-lattice simulation from a data file units metal atom_style spin @@ -15,7 +17,7 @@ read_restart restart_hcp_cobalt.equil 1 by 2 by 2 MPI processor grid restoring pair style spin/exchange from restart 500 atoms - read_restart CPU = 0.001544 secs + read_restart CPU = 0.00173593 secs # setting mass, mag. moments, and interactions @@ -73,26 +75,26 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.324 | 7.324 | 7.324 Mbytes Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 1000 0 0.108317262557656 -2205.7648720085 -10.7649197733649 5076.8495737242 0 -2205.7648720085 - 1020 0.002 0.108317316207642 -2205.8021103808 -10.8022550521284 5018.9568156529 0.577304308061779 -2205.76487378396 - 1040 0.004 0.108317347902639 -2205.90771081804 -10.9092708400684 4927.95873059348 2.21443916694928 -2205.76487769286 - 1060 0.006 0.108317342445881 -2206.06738587612 -11.0748008315013 4837.32877526428 4.68991471343994 -2205.76488256723 - 1080 0.008 0.108317320750099 -2206.26307869757 -11.2852665775656 4752.65641838558 7.7237915384778 -2205.76488786888 - 1100 0.01 0.108317284409678 -2206.47496468544 -11.5258560062539 4656.82944752479 11.0087299868288 -2205.76489265829 -Loop time of 0.431045 on 4 procs for 100 steps with 500 atoms + 1000 0 0.108317262557656 -2200.38241212182 -5.38245988668244 2538.4247868621 0 -2200.38241212182 + 1020 0.002 0.108317316216432 -2200.39172132147 -5.39179331147409 2513.42945241007 0.14431996581917 -2200.38241256644 + 1040 0.004 0.108317347939802 -2200.41811580574 -5.41854152831072 2478.87544274124 0.553516446104432 -2200.38241354532 + 1060 0.006 0.108317342440309 -2200.45801216927 -5.45990063373049 2449.77218633122 1.17203801398165 -2200.38241476526 + 1080 0.008 0.108317320345284 -2200.50688241767 -5.51245984623572 2427.2497145488 1.92968619968329 -2200.3824160902 + 1100 0.01 0.10831728372281 -2200.55976028296 -5.57250070536486 2400.86059511731 2.74946919265255 -2200.38241728649 +Loop time of 0.405615 on 4 procs for 100 steps with 500 atoms -Performance: 2.004 ns/day, 11.973 hours/ns, 231.995 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 2.130 ns/day, 11.267 hours/ns, 246.539 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.088207 | 0.088619 | 0.088949 | 0.1 | 20.56 -Neigh | 0.06517 | 0.066388 | 0.068188 | 0.5 | 15.40 -Comm | 0.01411 | 0.015963 | 0.017203 | 0.9 | 3.70 -Output | 0.040537 | 0.042234 | 0.043886 | 0.6 | 9.80 -Modify | 0.21579 | 0.21742 | 0.21891 | 0.2 | 50.44 -Other | | 0.0004218 | | | 0.10 +Pair | 0.075661 | 0.076798 | 0.077343 | 0.2 | 18.93 +Neigh | 0.063154 | 0.064974 | 0.066991 | 0.5 | 16.02 +Comm | 0.012538 | 0.013787 | 0.015151 | 0.8 | 3.40 +Output | 0.039155 | 0.040842 | 0.042502 | 0.6 | 10.07 +Modify | 0.20709 | 0.20883 | 0.21036 | 0.3 | 51.49 +Other | | 0.0003826 | | | 0.09 Nlocal: 125 ave 127 max 122 min Histogram: 1 0 0 0 1 0 0 0 0 2 diff --git a/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.1 b/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.1 similarity index 62% rename from examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.1 rename to examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.1 index fc81b23cac..8ad14c55c0 100644 --- a/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.1 +++ b/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # fcc cobalt in a 3d periodic box units metal @@ -18,7 +20,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.00110984 secs + create_atoms CPU = 0.000952005 secs # setting mass, mag. moments, and interactions for cobalt @@ -72,31 +74,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng - 0 0 0.076558814 1.7982359 1.7982359 0 1.7982359 - 100 0.01 0.077628154 0.73387834 0.73387834 0 0.73387834 - 200 0.02 0.076678996 -0.4048463 -0.4048463 0 -0.4048463 - 300 0.03 0.079174837 -1.3519103 -1.3519103 0 -1.3519103 - 400 0.04 0.085031632 -3.0345702 -3.0345702 0 -3.0345702 - 500 0.05 0.08702747 -4.0853256 -4.0853256 0 -4.0853256 - 600 0.06 0.087066482 -5.259549 -5.259549 0 -5.259549 - 700 0.07 0.089788894 -6.629076 -6.629076 0 -6.629076 - 800 0.08 0.091699611 -8.0574087 -8.0574087 0 -8.0574087 - 900 0.09 0.090038899 -9.2012019 -9.2012019 0 -9.2012019 - 1000 0.1 0.093257309 -10.470452 -10.470452 0 -10.470452 -Loop time of 3.38866 on 1 procs for 1000 steps with 500 atoms - -Performance: 2.550 ns/day, 9.413 hours/ns, 295.102 timesteps/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads + 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794 + 100 0.01 0.077628154 0.36693917 0.36693917 0 0.36693917 + 200 0.02 0.076678996 -0.20242315 -0.20242315 0 -0.20242315 + 300 0.03 0.079174837 -0.67595514 -0.67595514 0 -0.67595514 + 400 0.04 0.085031632 -1.5172851 -1.5172851 0 -1.5172851 + 500 0.05 0.08702747 -2.0426628 -2.0426628 0 -2.0426628 + 600 0.06 0.087066482 -2.6297745 -2.6297745 0 -2.6297745 + 700 0.07 0.089788894 -3.314538 -3.314538 0 -3.314538 + 800 0.08 0.091699611 -4.0287043 -4.0287043 0 -4.0287043 + 900 0.09 0.090038899 -4.600601 -4.600601 0 -4.600601 + 1000 0.1 0.093257309 -5.2352261 -5.2352261 0 -5.2352261 +Loop time of 3.30071 on 1 procs for 1000 steps with 500 atoms + +Performance: 2.618 ns/day, 9.169 hours/ns, 302.965 timesteps/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.46673 | 0.46673 | 0.46673 | 0.0 | 13.77 +Pair | 0.3844 | 0.3844 | 0.3844 | 0.0 | 11.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.019901 | 0.019901 | 0.019901 | 0.0 | 0.59 -Output | 1.3838 | 1.3838 | 1.3838 | 0.0 | 40.84 -Modify | 1.5145 | 1.5145 | 1.5145 | 0.0 | 44.69 -Other | | 0.003689 | | | 0.11 +Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 0.60 +Output | 1.3844 | 1.3844 | 1.3844 | 0.0 | 41.94 +Modify | 1.5084 | 1.5084 | 1.5084 | 0.0 | 45.70 +Other | | 0.00367 | | | 0.11 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.4 b/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.4 similarity index 62% rename from examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.4 rename to examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.4 index 607fd54dfa..c0c1ec130c 100644 --- a/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.4 +++ b/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # fcc cobalt in a 3d periodic box units metal @@ -18,7 +20,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000762224 secs + create_atoms CPU = 0.000663042 secs # setting mass, mag. moments, and interactions for cobalt @@ -72,31 +74,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 6.868 | 6.868 | 6.868 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng - 0 0 0.076558814 1.7982359 1.7982359 0 1.7982359 - 100 0.01 0.078299981 0.88259584 0.88259584 0 0.88259584 - 200 0.02 0.081260508 -0.43484722 -0.43484722 0 -0.43484722 - 300 0.03 0.081195603 -1.7408209 -1.7408209 0 -1.7408209 - 400 0.04 0.087298495 -3.4139038 -3.4139038 0 -3.4139038 - 500 0.05 0.087663924 -4.3766089 -4.3766089 0 -4.3766089 - 600 0.06 0.091713683 -5.8534921 -5.8534921 0 -5.8534921 - 700 0.07 0.093779119 -6.706628 -6.706628 0 -6.706628 - 800 0.08 0.097960611 -7.8688568 -7.8688568 0 -7.8688568 - 900 0.09 0.10193463 -9.5888008 -9.5888008 0 -9.5888008 - 1000 0.1 0.10831726 -10.76492 -10.76492 0 -10.76492 -Loop time of 1.77116 on 4 procs for 1000 steps with 500 atoms - -Performance: 4.878 ns/day, 4.920 hours/ns, 564.603 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads + 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794 + 100 0.01 0.078299981 0.44129792 0.44129792 0 0.44129792 + 200 0.02 0.081260508 -0.21742361 -0.21742361 0 -0.21742361 + 300 0.03 0.081195603 -0.87041046 -0.87041046 0 -0.87041046 + 400 0.04 0.087298495 -1.7069519 -1.7069519 0 -1.7069519 + 500 0.05 0.087663924 -2.1883045 -2.1883045 0 -2.1883045 + 600 0.06 0.091713683 -2.9267461 -2.9267461 0 -2.9267461 + 700 0.07 0.093779119 -3.353314 -3.353314 0 -3.353314 + 800 0.08 0.097960611 -3.9344284 -3.9344284 0 -3.9344284 + 900 0.09 0.10193463 -4.7944004 -4.7944004 0 -4.7944004 + 1000 0.1 0.10831726 -5.3824599 -5.3824599 0 -5.3824599 +Loop time of 1.7839 on 4 procs for 1000 steps with 500 atoms + +Performance: 4.843 ns/day, 4.955 hours/ns, 560.569 timesteps/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.11596 | 0.11824 | 0.12217 | 0.7 | 6.68 +Pair | 0.10068 | 0.10749 | 0.11461 | 1.5 | 6.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.05593 | 0.058951 | 0.062542 | 1.2 | 3.33 -Output | 0.38413 | 0.40227 | 0.41918 | 2.1 | 22.71 -Modify | 1.1736 | 1.1903 | 1.2068 | 1.2 | 67.20 -Other | | 0.001427 | | | 0.08 +Comm | 0.052378 | 0.062171 | 0.07177 | 2.8 | 3.49 +Output | 0.4054 | 0.42334 | 0.44025 | 2.0 | 23.73 +Modify | 1.174 | 1.1893 | 1.2043 | 1.1 | 66.67 +Other | | 0.001558 | | | 0.09 Nlocal: 125 ave 125 max 125 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/read_restart/restart_hcp_cobalt.equil b/examples/SPIN/read_restart/restart_hcp_cobalt.equil index e860fcfb281fa53ae5496a10d87c1ccc092ddea5..d7f92285db0bd7e3b4c36fcdf88d53180f491962 100644 GIT binary patch delta 48 zcmcb6oB8c+<_RJ~j0_OK!@$5`XsO_vShP`X`&$8@#N6D1V1=O6;*!Lok`M*}ORf$g delta 31 hcmaERoB8f-<_RJ~3{b$sz`$T=q2QL9v{7yQTL6hc2wDID diff --git a/examples/SPIN/run_spin_examples.sh b/examples/SPIN/run_spin_examples.sh index b2188503ee..432d70c2ba 100755 --- a/examples/SPIN/run_spin_examples.sh +++ b/examples/SPIN/run_spin_examples.sh @@ -1,6 +1,6 @@ #!/bin/bash -DATE=21Fev20 +DATE=14Apr20 # bfo cd bfo/ diff --git a/examples/SPIN/setforce_spin/log.30Mar20.spin.setforce.g++.1 b/examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.1 similarity index 69% rename from examples/SPIN/setforce_spin/log.30Mar20.spin.setforce.g++.1 rename to examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.1 index 365482cec8..ef5e86b0b3 100644 --- a/examples/SPIN/setforce_spin/log.30Mar20.spin.setforce.g++.1 +++ b/examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal dimension 3 @@ -18,10 +20,10 @@ region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0 region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0 create_atoms 1 region reg1 Created 120 atoms - create_atoms CPU = 0.001055 secs + create_atoms CPU = 0.000992775 secs create_atoms 2 region reg2 Created 80 atoms - create_atoms CPU = 0.000218153 secs + create_atoms CPU = 0.000215054 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,25 +90,25 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 7.215 | 7.215 | 7.215 Mbytes Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng - 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 49.8728401964955 0.251043691626527 0.251043691626527 0.251043691626527 - 100 0.01 0.000616167502203097 0.594467364025194 0.594498630048783 0.00377928879167604 0.0834709010541719 0.0834709010541712 0.0834709010541719 - 200 0.02 0.000498981016106215 0.595175581059792 0.595218717456538 0.00031722996860077 0.0832283413495717 0.0832283413495712 0.0832283413495717 - 300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 2.88909782484355e-05 0.0832377953250733 0.0832377953250725 0.0832377953250733 - 400 0.04 7.98967577397158e-05 0.595395828381057 0.595440657806237 3.01443565415194e-06 0.083244344104517 0.0832443441045165 0.083244344104517 - 500 0.05 2.9121648914103e-05 0.595403174462525 0.595448064489507 3.48660949086791e-07 0.083246108993562 0.0832461089935612 0.083246108993562 - 600 0.06 1.04772320898497e-05 0.595404457003426 0.595449362424563 4.24408428996442e-08 0.0832465159731265 0.0832465159731254 0.0832465159731265 - 700 0.07 3.74634771616422e-06 0.595404627382825 0.595449536940641 5.27704815780927e-09 0.083246603592368 0.0832466035923677 0.083246603592368 - 800 0.08 1.33525617457914e-06 0.595404626884198 0.595449537611055 6.61545013399702e-10 0.0832466213447961 0.0832466213447953 0.0832466213447961 - 900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 8.31880890514288e-11 0.0832466246300996 0.083246624630099 0.0832466246300996 - 1000 0.1 1.68843135202601e-07 0.59540460640039 0.595449517580793 1.04726516235783e-11 0.083246625128602 0.0832466251286012 0.083246625128602 -Loop time of 0.0999272 on 1 procs for 1000 steps with 200 atoms - -100.0% CPU use with 1 MPI tasks x no OpenMP threads + 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 24.9364200982478 0.121881906963737 0.121881906963737 0.121881906963737 + 100 0.01 0.000616167502203097 0.594467364025194 0.594498630048783 0.00188964439583802 0.0371335982020527 0.0371335982020522 0.0371335982020527 + 200 0.02 0.000498981016106215 0.595175581059792 0.595218717456538 0.000158614984300385 0.036877233648055 0.0368772336480544 0.036877233648055 + 300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182375 0.0368548794182369 0.0368548794182375 + 400 0.04 7.98967577397158e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548781 0.0368527556548775 0.0368527556548781 + 500 0.05 2.9121648914103e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239539 0.0368525254239533 0.0368525254239539 + 600 0.06 1.04772320898497e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.0368524982492743 0.0368524982492735 0.0368524982492743 + 700 0.07 3.74634771616422e-06 0.595404627382825 0.595449536940641 2.63852407890463e-09 0.036852494912626 0.0368524949126256 0.036852494912626 + 800 0.08 1.33525617457914e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963445 0.0368524944963439 0.0368524944963445 + 900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440918 0.0368524944440912 0.0368524944440918 + 1000 0.1 1.68843135202601e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.036852494437518 0.0368524944375173 0.036852494437518 +Loop time of 0.093256 on 1 procs for 1000 steps with 200 atoms + +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 0.251043691627 0.0832466251273 0.0832466251286 + 0.121881906964 0.0368524944375 0.0368524944375 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -115,12 +117,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.089765 | 0.089765 | 0.089765 | 0.0 | 89.83 +Pair | 0.08325 | 0.08325 | 0.08325 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.07 -Output | 0.0033209 | 0.0033209 | 0.0033209 | 0.0 | 3.32 -Modify | 0.0024664 | 0.0024664 | 0.0024664 | 0.0 | 2.47 -Other | | 0.004302 | | | 4.30 +Comm | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.06 +Output | 0.0033138 | 0.0033138 | 0.0033138 | 0.0 | 3.55 +Modify | 0.0023961 | 0.0023961 | 0.0023961 | 0.0 | 2.57 +Other | | 0.004236 | | | 4.54 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/setforce_spin/log.30Mar20.spin.setforce.g++.4 b/examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.4 similarity index 69% rename from examples/SPIN/setforce_spin/log.30Mar20.spin.setforce.g++.4 rename to examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.4 index c59fb96bc5..c99bad0b40 100644 --- a/examples/SPIN/setforce_spin/log.30Mar20.spin.setforce.g++.4 +++ b/examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal dimension 3 @@ -18,10 +20,10 @@ region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0 region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0 create_atoms 1 region reg1 Created 120 atoms - create_atoms CPU = 0.000792027 secs + create_atoms CPU = 0.000747204 secs create_atoms 2 region reg2 Created 80 atoms - create_atoms CPU = 0.000160933 secs + create_atoms CPU = 0.000154018 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,25 +90,25 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 7.2 | 7.2 | 7.2 Mbytes Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng - 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 49.8728401964955 0.251043691626527 0.251043691626527 0.251043691626527 - 100 0.01 0.000616167502203098 0.594467364025194 0.594498630048784 0.00377928879167604 0.0834709010541715 0.0834709010541708 0.0834709010541715 - 200 0.02 0.000498981016106215 0.595175581059791 0.595218717456538 0.00031722996860077 0.0832283413495714 0.0832283413495707 0.0832283413495714 - 300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 2.88909782484355e-05 0.0832377953250728 0.0832377953250722 0.0832377953250728 - 400 0.04 7.9896757739716e-05 0.595395828381057 0.595440657806237 3.01443565415194e-06 0.0832443441045167 0.0832443441045159 0.0832443441045167 - 500 0.05 2.91216489141033e-05 0.595403174462525 0.595448064489507 3.48660949086791e-07 0.0832461089935615 0.0832461089935607 0.0832461089935615 - 600 0.06 1.04772320898493e-05 0.595404457003426 0.595449362424563 4.24408428996442e-08 0.0832465159731258 0.0832465159731252 0.0832465159731258 - 700 0.07 3.74634771616408e-06 0.595404627382825 0.59544953694064 5.27704815780927e-09 0.0832466035923679 0.0832466035923672 0.0832466035923679 - 800 0.08 1.33525617457997e-06 0.595404626884198 0.595449537611055 6.61545013399702e-10 0.0832466213447956 0.0832466213447949 0.0832466213447956 - 900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 8.31880890514289e-11 0.0832466246300992 0.0832466246300985 0.0832466246300992 - 1000 0.1 1.68843135202462e-07 0.59540460640039 0.595449517580793 1.04726516235783e-11 0.0832466251286016 0.083246625128601 0.0832466251286016 -Loop time of 0.0425889 on 4 procs for 1000 steps with 200 atoms - -99.8% CPU use with 4 MPI tasks x no OpenMP threads + 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 24.9364200982478 0.121881906963737 0.121881906963737 0.121881906963737 + 100 0.01 0.000616167502203098 0.594467364025194 0.594498630048784 0.00188964439583802 0.0371335982020525 0.037133598202052 0.0371335982020525 + 200 0.02 0.000498981016106215 0.595175581059791 0.595218717456538 0.000158614984300385 0.0368772336480548 0.0368772336480543 0.0368772336480548 + 300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182373 0.0368548794182367 0.0368548794182373 + 400 0.04 7.9896757739716e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548779 0.0368527556548773 0.0368527556548779 + 500 0.05 2.91216489141033e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239537 0.0368525254239531 0.0368525254239537 + 600 0.06 1.04772320898493e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.036852498249274 0.0368524982492735 0.036852498249274 + 700 0.07 3.74634771616408e-06 0.595404627382825 0.59544953694064 2.63852407890464e-09 0.0368524949126259 0.0368524949126254 0.0368524949126259 + 800 0.08 1.33525617457997e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963442 0.0368524944963437 0.0368524944963442 + 900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440915 0.036852494444091 0.0368524944440915 + 1000 0.1 1.68843135202462e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.0368524944375178 0.0368524944375172 0.0368524944375178 +Loop time of 0.041718 on 4 procs for 1000 steps with 200 atoms + +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 0.251043691627 0.0832466251273 0.0832466251286 + 0.121881906964 0.0368524944375 0.0368524944375 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -115,12 +117,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.021537 | 0.022273 | 0.022721 | 0.3 | 52.30 +Pair | 0.020462 | 0.021665 | 0.024967 | 1.3 | 51.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0090227 | 0.010484 | 0.011241 | 0.9 | 24.62 -Output | 0.0012829 | 0.0012937 | 0.001322 | 0.0 | 3.04 -Modify | 0.00059366 | 0.00065958 | 0.00074434 | 0.0 | 1.55 -Other | | 0.007879 | | | 18.50 +Comm | 0.0074174 | 0.010855 | 0.012527 | 2.0 | 26.02 +Output | 0.0012774 | 0.0012916 | 0.0013213 | 0.0 | 3.10 +Modify | 0.00056291 | 0.00068498 | 0.00096655 | 0.0 | 1.64 +Other | | 0.007222 | | | 17.31 Nlocal: 50 ave 50 max 50 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min.g++.1 b/examples/SPIN/spinmin/log.14Apr20.spin.bfo_min.g++.1 similarity index 51% rename from examples/SPIN/spinmin/log.30Mar20.spin.bfo_min.g++.1 rename to examples/SPIN/spinmin/log.14Apr20.spin.bfo_min.g++.1 index 67fa287584..49a5f4dd3f 100644 --- a/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min.g++.1 +++ b/examples/SPIN/spinmin/log.14Apr20.spin.bfo_min.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bfo in a 3d periodic box units metal @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00263715 secs + create_atoms CPU = 0.00207901 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,35 +90,35 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0100717228668283 -0.157514482753577 29662.6138827913 0 -0.157514482753568 - 50 0.005 0.000106105812337003 -128.302297864595 0.20852963611197 0 -128.302297864593 - 100 0.01 7.95347901119144e-06 -131.443802454864 0.0443887208129934 0 -131.443802454864 - 150 0.015 5.63006161138875e-07 -132.290742445363 0.0170945755448696 0 -132.290742445362 - 200 0.02 5.07390677383517e-07 -132.617042381797 0.00722760902397416 0 -132.617042381794 - 250 0.025 3.28458336892231e-07 -132.768391387196 0.00375506323936985 0 -132.768391387196 - 300 0.03 1.93294839202864e-07 -132.855050448035 0.00242748797849198 0 -132.855050448037 - 350 0.035 1.13872157437693e-07 -132.916721243295 0.00190947374340301 0 -132.916721243294 - 400 0.04 6.42075545620808e-08 -132.968673717532 0.00170812947236722 0 -132.968673717531 - 450 0.045 3.44210513403008e-08 -133.016835853948 0.00162581891801001 0 -133.01683585395 - 500 0.05 1.80394981485933e-08 -133.063285618522 0.00157948575061027 0 -133.063285618521 - 550 0.055 9.54697157105863e-09 -133.108546735844 0.00153972043779074 0 -133.108546735848 - 600 0.06 5.22455110720346e-09 -133.152747376224 0.00150588231693256 0 -133.152747376224 - 650 0.065 2.95172977724016e-09 -133.196213916157 0.00149013043325255 0 -133.196213916157 - 700 0.07 1.6727567441294e-09 -133.239664937213 0.00150579785200124 0 -133.239664937215 - 750 0.075 9.17127001723567e-10 -133.284143160988 0.00156098281158252 0 -133.284143160988 - 800 0.08 4.72669535949609e-10 -133.330821565019 0.00165588566880277 0 -133.330821565018 - 850 0.085 2.25696738407094e-10 -133.380744852994 0.00178049276786377 0 -133.380744852991 - 900 0.09 1.0030717061716e-10 -133.434486347662 0.00191080746296935 0 -133.434486347662 - 950 0.095 4.19867626359036e-11 -133.491696918799 0.00200704481090777 0 -133.491696918798 - 1000 0.1 1.64283478182092e-11 -133.550734414677 0.00202324820632667 0 -133.550734414676 -Loop time of 9.33368 on 1 procs for 1000 steps with 5780 atoms - -100.0% CPU use with 1 MPI tasks x no OpenMP threads + 0 0 0.0100717228668283 -0.0819172086358897 14831.3069413956 0 -0.0819172086358848 + 50 0.005 0.000106105812337003 -64.1537237421016 0.104264818055985 0 -64.1537237421011 + 100 0.01 7.95347901119144e-06 -65.7246948990358 0.0221943604064967 0 -65.7246948990356 + 150 0.015 5.63006161138875e-07 -66.1482265152101 0.0085472877724348 0 -66.1482265152089 + 200 0.02 5.07390677383517e-07 -66.3114288519027 0.00361380451198708 0 -66.3114288519012 + 250 0.025 3.28458336892231e-07 -66.3872059963515 0.00187753161968493 0 -66.3872059963511 + 300 0.03 1.93294839202864e-07 -66.430641863042 0.00121374398924599 0 -66.4306418630428 + 350 0.035 1.13872157437693e-07 -66.461568509568 0.000954736871701507 0 -66.4615685095675 + 400 0.04 6.42075545620808e-08 -66.4876195742958 0.000854064736183609 0 -66.4876195742954 + 450 0.045 3.44210513403008e-08 -66.5117616436528 0.000812909459005007 0 -66.5117616436536 + 500 0.05 1.80394981485933e-08 -66.535035988126 0.000789742875305133 0 -66.5350359881254 + 550 0.055 9.54697157105863e-09 -66.5577061696949 0.000769860218895372 0 -66.5577061696963 + 600 0.06 5.22455110720346e-09 -66.5798382239523 0.000752941158466282 0 -66.5798382239526 + 650 0.065 2.95172977724016e-09 -66.6015980978057 0.000745065216626277 0 -66.6015980978057 + 700 0.07 1.6727567441294e-09 -66.6233484071647 0.000752898926000619 0 -66.6233484071653 + 750 0.075 9.17127001723567e-10 -66.6456135037774 0.000780491405791262 0 -66.6456135037769 + 800 0.08 4.72669535949609e-10 -66.6689812966982 0.000827942834401386 0 -66.6689812966976 + 850 0.085 2.25696738407094e-10 -66.6939726229253 0.000890246383931885 0 -66.6939726229243 + 900 0.09 1.0030717061716e-10 -66.7208685437728 0.000955403731484674 0 -66.720868543773 + 950 0.095 4.19867626359036e-11 -66.7494848991559 0.00100352240545389 0 -66.7494848991554 + 1000 0.1 1.64283478182092e-11 -66.778989952382 0.00101162410316333 0 -66.7789899523816 +Loop time of 8.81793 on 1 procs for 1000 steps with 5780 atoms + +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -0.157514482754 -133.549552626 -133.550734415 + -0.0819172086359 -66.778399627 -66.7789899524 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -125,12 +127,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.8542 | 8.8542 | 8.8542 | 0.0 | 94.86 +Pair | 8.3388 | 8.3388 | 8.3388 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 0.25 -Output | 0.31765 | 0.31765 | 0.31765 | 0.0 | 3.40 -Modify | 0.034948 | 0.034948 | 0.034948 | 0.0 | 0.37 -Other | | 0.1033 | | | 1.11 +Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 0.27 +Output | 0.3172 | 0.3172 | 0.3172 | 0.0 | 3.60 +Modify | 0.034405 | 0.034405 | 0.034405 | 0.0 | 0.39 +Other | | 0.1036 | | | 1.17 Nlocal: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -145,4 +147,4 @@ Total # of neighbors = 92480 Ave neighs/atom = 16 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:09 +Total wall time: 0:00:08 diff --git a/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min.g++.4 b/examples/SPIN/spinmin/log.14Apr20.spin.bfo_min.g++.4 similarity index 52% rename from examples/SPIN/spinmin/log.30Mar20.spin.bfo_min.g++.4 rename to examples/SPIN/spinmin/log.14Apr20.spin.bfo_min.g++.4 index 1f4dd6e356..6ffa5eb861 100644 --- a/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min.g++.4 +++ b/examples/SPIN/spinmin/log.14Apr20.spin.bfo_min.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bfo in a 3d periodic box units metal @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00143695 secs + create_atoms CPU = 0.00117207 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,35 +90,35 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0100717228668283 -0.157514482753577 29662.6138827912 0 -0.157514482753586 - 50 0.005 0.000106105812337003 -128.302297864594 0.20852963611197 0 -128.302297864594 - 100 0.01 7.95347901119157e-06 -131.443802454864 0.0443887208129933 0 -131.443802454864 - 150 0.015 5.63006161138918e-07 -132.290742445363 0.0170945755448696 0 -132.290742445363 - 200 0.02 5.07390677383159e-07 -132.617042381796 0.00722760902397417 0 -132.617042381796 - 250 0.025 3.28458336892466e-07 -132.768391387196 0.00375506323936985 0 -132.768391387196 - 300 0.03 1.93294839202718e-07 -132.855050448036 0.00242748797849197 0 -132.855050448035 - 350 0.035 1.1387215743759e-07 -132.916721243294 0.00190947374340302 0 -132.916721243294 - 400 0.04 6.42075545625297e-08 -132.968673717531 0.00170812947236721 0 -132.968673717531 - 450 0.045 3.44210513402635e-08 -133.016835853948 0.00162581891801002 0 -133.016835853949 - 500 0.05 1.80394981487191e-08 -133.063285618522 0.00157948575061026 0 -133.063285618522 - 550 0.055 9.54697157097866e-09 -133.108546735845 0.00153972043779074 0 -133.108546735845 - 600 0.06 5.22455110708009e-09 -133.152747376224 0.00150588231693256 0 -133.152747376224 - 650 0.065 2.95172977729162e-09 -133.196213916157 0.00149013043325256 0 -133.196213916158 - 700 0.07 1.67275674393186e-09 -133.239664937213 0.00150579785200123 0 -133.239664937213 - 750 0.075 9.17127001716818e-10 -133.284143160989 0.00156098281158253 0 -133.284143160988 - 800 0.08 4.72669535990986e-10 -133.330821565019 0.00165588566880277 0 -133.330821565018 - 850 0.085 2.25696738737671e-10 -133.380744852993 0.00178049276786377 0 -133.380744852993 - 900 0.09 1.00307170296094e-10 -133.434486347661 0.00191080746296935 0 -133.434486347661 - 950 0.095 4.19867626693269e-11 -133.4916969188 0.00200704481090778 0 -133.4916969188 - 1000 0.1 1.64283481770759e-11 -133.550734414677 0.00202324820632667 0 -133.550734414677 -Loop time of 2.5017 on 4 procs for 1000 steps with 5780 atoms - -99.9% CPU use with 4 MPI tasks x no OpenMP threads + 0 0 0.0100717228668283 -0.0819172086358889 14831.3069413956 0 -0.0819172086358937 + 50 0.005 0.000106105812337003 -64.1537237421014 0.104264818055985 0 -64.1537237421015 + 100 0.01 7.95347901119157e-06 -65.7246948990355 0.0221943604064966 0 -65.7246948990356 + 150 0.015 5.63006161138918e-07 -66.1482265152097 0.0085472877724348 0 -66.1482265152095 + 200 0.02 5.07390677383159e-07 -66.3114288519023 0.00361380451198709 0 -66.3114288519024 + 250 0.025 3.28458336892466e-07 -66.3872059963513 0.00187753161968492 0 -66.3872059963514 + 300 0.03 1.93294839202718e-07 -66.4306418630421 0.00121374398924599 0 -66.4306418630421 + 350 0.035 1.1387215743759e-07 -66.461568509568 0.00095473687170151 0 -66.4615685095675 + 400 0.04 6.42075545625297e-08 -66.4876195742954 0.000854064736183607 0 -66.4876195742956 + 450 0.045 3.44210513402635e-08 -66.5117616436528 0.000812909459005008 0 -66.5117616436531 + 500 0.05 1.80394981487191e-08 -66.5350359881262 0.000789742875305131 0 -66.5350359881262 + 550 0.055 9.54697157097866e-09 -66.5577061696951 0.000769860218895372 0 -66.5577061696951 + 600 0.06 5.22455110708009e-09 -66.5798382239529 0.000752941158466282 0 -66.5798382239528 + 650 0.065 2.95172977729162e-09 -66.601598097806 0.000745065216626281 0 -66.6015980978062 + 700 0.07 1.67275674393186e-09 -66.6233484071645 0.000752898926000615 0 -66.6233484071643 + 750 0.075 9.17127001716818e-10 -66.6456135037772 0.000780491405791264 0 -66.6456135037769 + 800 0.08 4.72669535990986e-10 -66.6689812966981 0.000827942834401387 0 -66.668981296698 + 850 0.085 2.25696738737671e-10 -66.6939726229253 0.000890246383931887 0 -66.6939726229253 + 900 0.09 1.00307170296094e-10 -66.7208685437728 0.000955403731484673 0 -66.7208685437728 + 950 0.095 4.19867626693269e-11 -66.7494848991562 0.00100352240545389 0 -66.7494848991562 + 1000 0.1 1.64283481770759e-11 -66.7789899523816 0.00101162410316333 0 -66.7789899523818 +Loop time of 2.42884 on 4 procs for 1000 steps with 5780 atoms + +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -0.157514482754 -133.549552626 -133.550734415 + -0.0819172086359 -66.778399627 -66.7789899524 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -125,12 +127,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2676 | 2.2956 | 2.3111 | 1.1 | 91.76 +Pair | 2.1221 | 2.164 | 2.2349 | 2.9 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.066787 | 0.08206 | 0.11001 | 5.9 | 3.28 -Output | 0.085784 | 0.085815 | 0.085896 | 0.0 | 3.43 -Modify | 0.0082495 | 0.0087934 | 0.010231 | 0.9 | 0.35 -Other | | 0.02939 | | | 1.17 +Comm | 0.065814 | 0.13626 | 0.17868 | 11.7 | 5.61 +Output | 0.090046 | 0.090083 | 0.090171 | 0.0 | 3.71 +Modify | 0.0081615 | 0.0083774 | 0.008673 | 0.2 | 0.34 +Other | | 0.03009 | | | 1.24 Nlocal: 1445 ave 1445 max 1445 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_cg.g++.1 b/examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_cg.g++.1 similarity index 64% rename from examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_cg.g++.1 rename to examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_cg.g++.1 index 2e5f184ce0..cef54797eb 100644 --- a/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_cg.g++.1 +++ b/examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_cg.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bfo in a 3d periodic box units metal @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00265002 secs + create_atoms CPU = 0.00267482 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,25 +90,25 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0100717228668283 -0.157514482753577 29662.6138827913 0 -0.157514482753568 - 100 0.01 8.80197005314557e-06 -132.800575336655 0.00453321072433843 0 -132.800575336654 - 200 0.02 6.70903250218956e-06 -133.121000843933 0.00207567256723324 0 -133.121000843933 - 300 0.03 4.5381603452565e-06 -133.464726217611 0.00289666750134901 0 -133.464726217614 - 400 0.04 9.04820921016732e-07 -133.762019235444 0.00136447920297185 0 -133.762019235444 - 500 0.05 1.6866160174916e-06 -133.88833778215 0.00064925251985426 0 -133.888337782148 - 600 0.06 1.78038217785001e-06 -133.951571511609 0.000321461409698896 0 -133.951571511609 - 700 0.07 1.49199057723078e-06 -133.981489428218 0.000147972931351619 0 -133.981489428217 - 800 0.08 1.15173756711067e-06 -133.99509691648 6.67918930412923e-05 0 -133.995096916483 - 900 0.09 8.48526364752965e-07 -134.001205290718 2.98691474716501e-05 0 -134.001205290719 - 1000 0.1 6.10346492876059e-07 -134.00394062735 1.34329761421094e-05 0 -134.003940627348 -Loop time of 9.56002 on 1 procs for 1000 steps with 5780 atoms - -100.0% CPU use with 1 MPI tasks x no OpenMP threads + 0 0 0.0100717228668283 -0.0819172086358897 14831.3069413956 0 -0.0819172086358848 + 100 0.01 8.80197005314557e-06 -66.4031731988352 0.00226660536216922 0 -66.4031731988347 + 200 0.02 6.70903250218956e-06 -66.5635391216766 0.00103783628361662 0 -66.563539121677 + 300 0.03 4.5381603452565e-06 -66.7355384861724 0.00144833375067451 0 -66.7355384861738 + 400 0.04 9.04820921016732e-07 -66.8839217283316 0.000682239601485924 0 -66.8839217283314 + 500 0.05 1.6866160174916e-06 -66.9469610803664 0.00032462625992713 0 -66.946961080365 + 600 0.06 1.78038217785001e-06 -66.9786113403508 0.000160730704849448 0 -66.9786113403509 + 700 0.07 1.49199057723078e-06 -66.9936279438935 7.39864656758093e-05 0 -66.9936279438931 + 800 0.08 1.15173756711067e-06 -67.0004605630263 3.33959465206462e-05 0 -67.0004605630278 + 900 0.09 8.48526364752965e-07 -67.0035249294341 1.49345737358251e-05 0 -67.0035249294347 + 1000 0.1 6.10346492876059e-07 -67.004895757836 6.71648807105468e-06 0 -67.0048957578347 +Loop time of 9.0061 on 1 procs for 1000 steps with 5780 atoms + +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -0.157514482754 -134.00391102 -134.003940627 + -0.0819172086359 -67.0048809251 -67.0048957578 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 2.122e-314 0 @@ -115,12 +117,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.8771 | 8.8771 | 8.8771 | 0.0 | 92.86 +Pair | 8.3237 | 8.3237 | 8.3237 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.023437 | 0.023437 | 0.023437 | 0.0 | 0.25 -Output | 0.32043 | 0.32043 | 0.32043 | 0.0 | 3.35 -Modify | 0.034444 | 0.034444 | 0.034444 | 0.0 | 0.36 -Other | | 0.3046 | | | 3.19 +Comm | 0.023927 | 0.023927 | 0.023927 | 0.0 | 0.27 +Output | 0.31783 | 0.31783 | 0.31783 | 0.0 | 3.53 +Modify | 0.034633 | 0.034633 | 0.034633 | 0.0 | 0.38 +Other | | 0.306 | | | 3.40 Nlocal: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_cg.g++.4 b/examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_cg.g++.4 similarity index 64% rename from examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_cg.g++.4 rename to examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_cg.g++.4 index 087e5072c3..26dd99046b 100644 --- a/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_cg.g++.4 +++ b/examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_cg.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bfo in a 3d periodic box units metal @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00109196 secs + create_atoms CPU = 0.000908136 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,25 +90,25 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0100717228668283 -0.157514482753577 29662.6138827912 0 -0.157514482753586 - 100 0.01 8.80197005315463e-06 -132.800575336655 0.00453321072433844 0 -132.800575336655 - 200 0.02 6.7090325022051e-06 -133.121000843933 0.00207567256723326 0 -133.121000843933 - 300 0.03 4.53816034526952e-06 -133.464726217612 0.00289666750134902 0 -133.464726217612 - 400 0.04 9.04820921046463e-07 -133.762019235443 0.00136447920297183 0 -133.762019235443 - 500 0.05 1.68661601751279e-06 -133.888337782149 0.00064925251985426 0 -133.888337782149 - 600 0.06 1.78038217786708e-06 -133.951571511608 0.000321461409698895 0 -133.951571511608 - 700 0.07 1.4919905772389e-06 -133.981489428217 0.000147972931351615 0 -133.981489428218 - 800 0.08 1.15173756711682e-06 -133.995096916479 6.67918930412913e-05 0 -133.99509691648 - 900 0.09 8.48526364761828e-07 -134.001205290718 2.98691474716502e-05 0 -134.001205290718 - 1000 0.1 6.10346492874848e-07 -134.00394062735 1.34329761421094e-05 0 -134.00394062735 -Loop time of 2.54966 on 4 procs for 1000 steps with 5780 atoms - -99.9% CPU use with 4 MPI tasks x no OpenMP threads + 0 0 0.0100717228668283 -0.0819172086358889 14831.3069413956 0 -0.0819172086358937 + 100 0.01 8.80197005315463e-06 -66.403173198835 0.00226660536216922 0 -66.4031731988351 + 200 0.02 6.7090325022051e-06 -66.563539121677 0.00103783628361663 0 -66.5635391216769 + 300 0.03 4.53816034526952e-06 -66.7355384861727 0.00144833375067451 0 -66.7355384861724 + 400 0.04 9.04820921046463e-07 -66.8839217283311 0.000682239601485917 0 -66.883921728331 + 500 0.05 1.68661601751279e-06 -66.9469610803655 0.00032462625992713 0 -66.9469610803655 + 600 0.06 1.78038217786708e-06 -66.9786113403506 0.000160730704849447 0 -66.9786113403508 + 700 0.07 1.4919905772389e-06 -66.9936279438931 7.39864656758075e-05 0 -66.9936279438932 + 800 0.08 1.15173756711682e-06 -67.0004605630262 3.33959465206457e-05 0 -67.0004605630265 + 900 0.09 8.48526364761828e-07 -67.0035249294341 1.49345737358251e-05 0 -67.0035249294341 + 1000 0.1 6.10346492874848e-07 -67.0048957578355 6.71648807105468e-06 0 -67.0048957578356 +Loop time of 2.40179 on 4 procs for 1000 steps with 5780 atoms + +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -0.157514482754 -134.00391102 -134.003940627 + -0.0819172086359 -67.0048809251 -67.0048957578 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -115,12 +117,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2558 | 2.2844 | 2.3289 | 1.9 | 89.59 +Pair | 2.1174 | 2.1533 | 2.179 | 1.6 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.048988 | 0.093425 | 0.12194 | 9.5 | 3.66 -Output | 0.082843 | 0.083898 | 0.084919 | 0.3 | 3.29 -Modify | 0.0081415 | 0.0082042 | 0.0082667 | 0.1 | 0.32 -Other | | 0.07977 | | | 3.13 +Comm | 0.049849 | 0.075596 | 0.11152 | 8.4 | 3.15 +Output | 0.082974 | 0.084081 | 0.085145 | 0.3 | 3.50 +Modify | 0.0082345 | 0.008339 | 0.008424 | 0.1 | 0.35 +Other | | 0.08043 | | | 3.35 Nlocal: 1445 ave 1445 max 1445 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_lbfgs.g++.1 b/examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_lbfgs.g++.1 similarity index 67% rename from examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_lbfgs.g++.1 rename to examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_lbfgs.g++.1 index e45c886f6d..2d8b319b3c 100644 --- a/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_lbfgs.g++.1 +++ b/examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_lbfgs.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bfo in a 3d periodic box units metal @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 3.96) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 1156 atoms - create_atoms CPU = 0.00190592 secs + create_atoms CPU = 0.00159788 secs # setting mass, mag. moments, and interactions for bcc iron @@ -89,37 +91,36 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 7.748 | 7.748 | 7.748 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0205636053306396 -0.21723077139301 3074.80958674664 0 -0.21723077139301 - 50 0.005 0.000800557938107919 -19.3172378712837 0.587052452031493 0 -19.3172378712837 - 100 0.01 0.000434178067296136 -19.6347095376085 0.273684186181794 0 -19.6347095376086 - 150 0.015 9.48307628510239e-06 -19.7051208100556 0.00167029725424758 0 -19.7051208100558 - 200 0.02 9.40072944704056e-06 -19.7061021549234 1.54466954002072e-05 0 -19.7061021549234 - 250 0.025 5.05117500164935e-07 -19.7061079450706 1.14487564389966e-07 0 -19.7061079450706 - 300 0.03 2.15063977474981e-09 -19.7061079411039 4.19940489046789e-12 0 -19.7061079411039 - 350 0.035 2.68770538011538e-10 -19.7061079387852 4.28062843775746e-14 0 -19.706107938785 - 355 0.0355 3.55891894817714e-11 -19.7061079389004 1.20287624754126e-15 0 -19.7061079389003 -Loop time of 0.409322 on 1 procs for 355 steps with 1156 atoms - -99.0% CPU use with 1 MPI tasks x no OpenMP threads + 0 0 0.0205636053306396 -0.109252321944233 1537.40479337332 0 -0.109252321944233 + 50 0.005 0.000800557938107919 -9.65918446070017 0.293526226015746 0 -9.65918446070018 + 100 0.01 0.000434178067296136 -9.81803976806455 0.136842093090897 0 -9.81803976806459 + 150 0.015 9.48307628510239e-06 -9.85315267460926 0.000835148627123792 0 -9.85315267460932 + 200 0.02 9.40072944704056e-06 -9.85364693487847 7.72334770010361e-06 0 -9.85364693487844 + 250 0.025 5.05117500164935e-07 -9.85364764712935 5.72437821949831e-08 0 -9.85364764712939 + 300 0.03 2.15063977474981e-09 -9.85364764787459 2.09970244523395e-12 0 -9.8536476478746 + 303 0.0303 1.43831710574092e-09 -9.85364764787493 1.70336397715489e-13 0 -9.85364764787493 +Loop time of 0.328641 on 1 procs for 303 steps with 1156 atoms + +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: - Stopping criterion = force tolerance + Stopping criterion = energy tolerance Energy initial, next-to-last, final = - -0.217230771393 -19.7061079389 -19.7061079389 + -0.109252321944 -9.85364764787 -9.85364764787 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 355 355 + Iterations, force evaluations = 303 303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.344 | 0.344 | 0.344 | 0.0 | 84.04 +Pair | 0.27332 | 0.27332 | 0.27332 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.33 -Output | 0.021055 | 0.021055 | 0.021055 | 0.0 | 5.14 -Modify | 0.0024285 | 0.0024285 | 0.0024285 | 0.0 | 0.59 -Other | | 0.04048 | | | 9.89 +Comm | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.34 +Output | 0.018038 | 0.018038 | 0.018038 | 0.0 | 5.49 +Modify | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 0.62 +Other | | 0.03412 | | | 10.38 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_lbfgs.g++.4 b/examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_lbfgs.g++.4 similarity index 67% rename from examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_lbfgs.g++.4 rename to examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_lbfgs.g++.4 index e8d3771e4d..2c26f64b56 100644 --- a/examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_lbfgs.g++.4 +++ b/examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_lbfgs.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bfo in a 3d periodic box units metal @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 3.96) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 1156 atoms - create_atoms CPU = 0.000856876 secs + create_atoms CPU = 0.00098896 secs # setting mass, mag. moments, and interactions for bcc iron @@ -89,36 +91,36 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.619 | 7.619 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0205636053306396 -0.217230771393011 3074.80958674665 0 -0.217230771393012 - 50 0.005 0.00080055793810568 -19.3172378712837 0.587052452031484 0 -19.3172378712837 - 100 0.01 0.000434178089299568 -19.6347095374991 0.273684182125484 0 -19.6347095374991 - 150 0.015 9.48305696976556e-06 -19.7051208101142 0.00167024832242908 0 -19.7051208101142 - 200 0.02 9.48404729540188e-06 -19.7061021677869 1.56791127524357e-05 0 -19.7061021677869 - 250 0.025 2.53129638591035e-07 -19.7061079301131 1.07608919893302e-07 0 -19.706107930113 - 300 0.03 1.70353573452093e-08 -19.7061079351544 1.13074385981283e-10 0 -19.7061079351544 - 345 0.0345 1.54519631528762e-11 -19.7061079391073 1.36581425973311e-15 0 -19.7061079391074 -Loop time of 0.119735 on 4 procs for 345 steps with 1156 atoms - -99.7% CPU use with 4 MPI tasks x no OpenMP threads + 0 0 0.0205636053306396 -0.109252321944234 1537.40479337332 0 -0.109252321944234 + 50 0.005 0.00080055793810568 -9.65918446070018 0.293526226015742 0 -9.65918446070018 + 100 0.01 0.000434178089299568 -9.81803976800935 0.136842091062742 0 -9.81803976800936 + 150 0.015 9.48305696976556e-06 -9.85315267463944 0.000835124161214539 0 -9.85315267463943 + 200 0.02 9.48404729540188e-06 -9.85364693589303 7.83955637621785e-06 0 -9.85364693589302 + 250 0.025 2.53129638591035e-07 -9.85364764689316 5.38044599466511e-08 0 -9.85364764689315 + 300 0.03 1.70353573452093e-08 -9.85364764787448 5.65371929906417e-11 0 -9.85364764787448 + 318 0.0318 1.78606698438076e-09 -9.85364764787558 5.01580212144594e-14 0 -9.85364764787559 +Loop time of 0.107177 on 4 procs for 318 steps with 1156 atoms + +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: - Stopping criterion = force tolerance + Stopping criterion = energy tolerance Energy initial, next-to-last, final = - -0.217230771393 -19.7061079391 -19.7061079391 + -0.109252321944 -9.85364764788 -9.85364764788 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 345 345 + Iterations, force evaluations = 318 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.084716 | 0.088366 | 0.093719 | 1.1 | 73.80 +Pair | 0.074155 | 0.077992 | 0.081876 | 1.2 | 72.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0052106 | 0.010567 | 0.014209 | 3.3 | 8.82 -Output | 0.0051038 | 0.0051106 | 0.0051301 | 0.0 | 4.27 -Modify | 0.00058246 | 0.00063002 | 0.00066781 | 0.0 | 0.53 -Other | | 0.01506 | | | 12.58 +Comm | 0.005573 | 0.0094561 | 0.013285 | 3.4 | 8.82 +Output | 0.005054 | 0.0050632 | 0.0050869 | 0.0 | 4.72 +Modify | 0.00055051 | 0.00058657 | 0.00066018 | 0.0 | 0.55 +Other | | 0.01408 | | | 13.14 Nlocal: 289 ave 289 max 289 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.30Mar20.spin.iron_min.g++.1 b/examples/SPIN/spinmin/log.14Apr20.spin.iron_min.g++.1 similarity index 73% rename from examples/SPIN/spinmin/log.30Mar20.spin.iron_min.g++.1 rename to examples/SPIN/spinmin/log.14Apr20.spin.iron_min.g++.1 index 017af7051c..7fe5920c1c 100644 --- a/examples/SPIN/spinmin/log.30Mar20.spin.iron_min.g++.1 +++ b/examples/SPIN/spinmin/log.14Apr20.spin.iron_min.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box units metal @@ -76,25 +78,25 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 6.848 | 6.848 | 6.848 Mbytes Step Time v_magx v_magz v_magnorm v_tmag TotEng - 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 10097.1215247536 -0.701465876910694 - 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 0.000125111389755694 -50.578744362023 - 200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 6.99564520908124e-06 -50.5787971409244 - 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 7.66190453610032e-06 -50.5788061208586 - 400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 8.57151665416451e-06 -50.5788161053511 - 500 0.05 -0.584511765589529 -0.0647826190376231 1 9.58842973898173e-06 -50.5788272748485 - 600 0.06 -0.584365074206159 -0.0685313536438759 1 1.07248414528367e-05 -50.5788397688161 - 700 0.07 -0.584200963215273 -0.072494846958872 1 1.19945049891844e-05 -50.5788537427261 - 800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 1.34126838398365e-05 -50.5788693699026 - 900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 1.4996298871883e-05 -50.5788868434701 - 1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 1.67640851822444e-05 -50.5789063784909 -Loop time of 0.198638 on 1 procs for 1000 steps with 250 atoms - -99.8% CPU use with 1 MPI tasks x no OpenMP threads + 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.56076237679 -0.354774619362398 + 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778472e-05 -25.2894057771132 + 200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 3.49782260454062e-06 -25.289435991418 + 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 3.83095226805016e-06 -25.2894449433165 + 400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 4.28575832708226e-06 -25.2894549277735 + 500 0.05 -0.584511765589529 -0.0647826190376231 1 4.79421486949086e-06 -25.2894660972709 + 600 0.06 -0.584365074206159 -0.0685313536438759 1 5.36242072641834e-06 -25.2894785912384 + 700 0.07 -0.584200963215273 -0.072494846958872 1 5.99725249459222e-06 -25.2894925651485 + 800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 6.70634191991825e-06 -25.289508192325 + 900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 7.49814943594148e-06 -25.2895256658925 + 1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 8.38204259112222e-06 -25.2895452009133 +Loop time of 0.199799 on 1 procs for 1000 steps with 250 atoms + +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -0.701465876911 -50.5789061722 -50.5789063785 + -0.354774619362 -25.2895449946 -25.2895452009 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -103,12 +105,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.18003 | 0.18003 | 0.18003 | 0.0 | 90.63 +Pair | 0.1795 | 0.1795 | 0.1795 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0052125 | 0.0052125 | 0.0052125 | 0.0 | 2.62 -Output | 0.0067494 | 0.0067494 | 0.0067494 | 0.0 | 3.40 -Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.75 -Other | | 0.005157 | | | 2.60 +Comm | 0.0056038 | 0.0056038 | 0.0056038 | 0.0 | 2.80 +Output | 0.0074773 | 0.0074773 | 0.0074773 | 0.0 | 3.74 +Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.84 +Other | | 0.005533 | | | 2.77 Nlocal: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.30Mar20.spin.iron_min.g++.4 b/examples/SPIN/spinmin/log.14Apr20.spin.iron_min.g++.4 similarity index 73% rename from examples/SPIN/spinmin/log.30Mar20.spin.iron_min.g++.4 rename to examples/SPIN/spinmin/log.14Apr20.spin.iron_min.g++.4 index 2df08f2626..0eb7bd1783 100644 --- a/examples/SPIN/spinmin/log.30Mar20.spin.iron_min.g++.4 +++ b/examples/SPIN/spinmin/log.14Apr20.spin.iron_min.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box units metal @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.00105882 secs + create_atoms CPU = 0.000731945 secs # setting mass, mag. moments, and interactions for bcc iron @@ -76,25 +78,25 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 6.828 | 6.829 | 6.829 Mbytes Step Time v_magx v_magz v_magnorm v_tmag TotEng - 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 10097.1215247536 -0.701465876910695 - 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 0.000125111389755698 -50.5787443620229 - 200 0.02 -0.584864756506845 -0.0547143484057154 0.999999990495506 6.99564520908101e-06 -50.5787971409246 - 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988173 7.66190453609995e-06 -50.5788061208592 - 400 0.04 -0.584642875238891 -0.06123730753627 0.999999999999984 8.57151665416457e-06 -50.5788161053499 - 500 0.05 -0.584511765589526 -0.0647826190376232 0.999999999999999 9.58842973898121e-06 -50.5788272748473 - 600 0.06 -0.584365074206158 -0.0685313536438759 0.999999999999999 1.07248414528365e-05 -50.5788397688148 - 700 0.07 -0.584200963215272 -0.0724948469588718 1 1.19945049891844e-05 -50.5788537427249 - 800 0.08 -0.584017381477007 -0.0766850043611196 1 1.34126838398368e-05 -50.5788693699014 - 900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 1.49962988718831e-05 -50.5788868434688 - 1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 1.67640851822441e-05 -50.5789063784897 -Loop time of 0.0884451 on 4 procs for 1000 steps with 250 atoms - -98.5% CPU use with 4 MPI tasks x no OpenMP threads + 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.5607623768 -0.354774619362399 + 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778489e-05 -25.2894057771132 + 200 0.02 -0.584864756506845 -0.0547143484057154 0.999999990495506 3.49782260454051e-06 -25.2894359914181 + 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988173 3.83095226804998e-06 -25.2894449433168 + 400 0.04 -0.584642875238891 -0.06123730753627 0.999999999999984 4.28575832708228e-06 -25.2894549277729 + 500 0.05 -0.584511765589526 -0.0647826190376232 0.999999999999999 4.79421486949061e-06 -25.2894660972702 + 600 0.06 -0.584365074206158 -0.0685313536438759 0.999999999999999 5.36242072641826e-06 -25.2894785912378 + 700 0.07 -0.584200963215272 -0.0724948469588718 1 5.99725249459218e-06 -25.2894925651479 + 800 0.08 -0.584017381477007 -0.0766850043611196 1 6.7063419199184e-06 -25.2895081923244 + 900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 7.49814943594153e-06 -25.2895256658919 + 1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 8.38204259112203e-06 -25.2895452009127 +Loop time of 0.086317 on 4 procs for 1000 steps with 250 atoms + +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -0.701465876911 -50.5789061722 -50.5789063785 + -0.354774619362 -25.2895449946 -25.2895452009 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -103,12 +105,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.042681 | 0.045882 | 0.051702 | 1.6 | 51.88 +Pair | 0.042744 | 0.045964 | 0.049416 | 1.2 | 53.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.026088 | 0.032027 | 0.034881 | 2.0 | 36.21 -Output | 0.0023928 | 0.0024027 | 0.0024304 | 0.0 | 2.72 -Modify | 0.00047779 | 0.00051093 | 0.00056863 | 0.0 | 0.58 -Other | | 0.007622 | | | 8.62 +Comm | 0.026905 | 0.030113 | 0.033464 | 1.5 | 34.89 +Output | 0.0023746 | 0.0023909 | 0.0024335 | 0.1 | 2.77 +Modify | 0.00052047 | 0.00055218 | 0.00058579 | 0.0 | 0.64 +Other | | 0.007297 | | | 8.45 Nlocal: 62.5 ave 65 max 60 min Histogram: 2 0 0 0 0 0 0 0 0 2 -- GitLab From 0afa9e60f97033b1c9626df0394f02b169228cce Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 14 Apr 2020 17:45:46 -0400 Subject: [PATCH 120/235] Fix installation of lammps.py with CMake In CMake 3.10 the PythonInterp module defined PYTHON_EXECUTABLE. Since CMake 3.12 the Python module defines Python_EXECUTABLE. Since the rest of the code was using PYTHON_EXECUTABLE and expecting it to be defined, no matter which version, in newer versions of CMake this would lead to lammps.py not being installed at all. This commit changes the LAMMPS CMake files to use the newer variable name and sets Python_EXECUTABLE in older versions if needed. --- cmake/CMakeLists.txt | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index e28bab6385..74c146f143 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -599,13 +599,16 @@ install( if(BUILD_SHARED_LIBS) if(CMAKE_VERSION VERSION_LESS 3.12) find_package(PythonInterp) # Deprecated since version 3.12 + if(PYTHONINTERP_FOUND) + set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) + endif() else() find_package(Python COMPONENTS Interpreter) endif() - if (PYTHON_EXECUTABLE) + if (Python_EXECUTABLE) add_custom_target( install-python - ${PYTHON_EXECUTABLE} install.py -v ${LAMMPS_SOURCE_DIR}/version.h + ${Python_EXECUTABLE} install.py -v ${LAMMPS_SOURCE_DIR}/version.h -m ${LAMMPS_PYTHON_DIR}/lammps.py -l ${CMAKE_BINARY_DIR}/liblammps${CMAKE_SHARED_LIBRARY_SUFFIX} WORKING_DIRECTORY ${LAMMPS_PYTHON_DIR} @@ -629,11 +632,14 @@ endif() if(BUILD_SHARED_LIBS OR PKG_PYTHON) if(CMAKE_VERSION VERSION_LESS 3.12) find_package(PythonInterp) # Deprecated since version 3.12 + if(PYTHONINTERP_FOUND) + set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) + endif() else() find_package(Python COMPONENTS Interpreter) endif() - if (PYTHON_EXECUTABLE) - execute_process(COMMAND ${PYTHON_EXECUTABLE} + if (Python_EXECUTABLE) + execute_process(COMMAND ${Python_EXECUTABLE} -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))" OUTPUT_VARIABLE PYTHON_DEFAULT_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE) set(PYTHON_INSTDIR ${PYTHON_DEFAULT_INSTDIR} CACHE PATH "Installation folder for LAMMPS Python module") -- GitLab From 48c136b78430d1976ec4fdc3302b644cf6fdfccf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Apr 2020 21:37:34 -0400 Subject: [PATCH 121/235] fix whitespace issue --- src/KOKKOS/min_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp index 30b362dc51..e5f22411f6 100644 --- a/src/KOKKOS/min_kokkos.cpp +++ b/src/KOKKOS/min_kokkos.cpp @@ -636,7 +636,7 @@ double MinKokkos::fnorm_inf() double MinKokkos::fnorm_max() { - + double local_norm_max = 0.0; { // local variables for lambda capture -- GitLab From b718db385dbc82e2e5d2787b498116e883a032a5 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Tue, 14 Apr 2020 17:36:44 -0500 Subject: [PATCH 122/235] Add support for "internal" kim_match_pairs command --- src/KIM/kim_interactions.cpp | 84 +++++++++++++++++++++++++++++++++++- src/KIM/kim_interactions.h | 2 + 2 files changed, 84 insertions(+), 2 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 7dbe523033..cc891f098f 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -15,6 +15,7 @@ Contributing authors: Axel Kohlmeyer (Temple U), Ryan S. Elliott (UMN) Ellad B. Tadmor (UMN) + Ronald Miller (Carleton U) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -57,8 +58,10 @@ #include "kim_interactions.h" #include +#include #include #include +#include #include "error.h" #include "atom.h" #include "comm.h" @@ -80,6 +83,8 @@ extern "C" { using namespace LAMMPS_NS; +#define MAXLINE 1024 + /* ---------------------------------------------------------------------- */ void KimInteractions::command(int narg, char **arg) @@ -223,8 +228,16 @@ void KimInteractions::do_setup(int narg, char **arg) for (int j=0; j < sim_lines; ++j) { KIM_SimulatorModel_GetSimulatorFieldLine( simulatorModel,sim_model_idx,j,&sim_value); - input->one(sim_value); - } + char strbuf[MAXLINE]; + char * strword; + strcpy(strbuf,sim_value); + strword = strtok(strbuf," \t"); + if (0==strcmp(strword,"kim_match_pairs")) { + kim_match_pairs(sim_value); + } else { + input->one(sim_value); + } + } } } @@ -263,6 +276,73 @@ void KimInteractions::do_setup(int narg, char **arg) /* ---------------------------------------------------------------------- */ +void KimInteractions::kim_match_pairs(char const *const input_line) const +{ + char strbuf[MAXLINE]; + strcpy(strbuf,input_line); + char *cmd, *filename; + cmd = strtok(strbuf," \t"); + filename = strtok(NULL," \t"); + + FILE *fp; + fp = fopen(filename,"r"); + if (fp == NULL) { + error->one(FLERR,"Parameter file not found"); + } + + std::vector species; + for (int i = 0; i < atom->ntypes; ++i) + { + char *str; + str = strtok(NULL," \t"); + if (str == NULL) + error->one(FLERR,"Incorrect args for pair_species_coeff command"); + species.push_back(str); + } + + char line[MAXLINE],*ptr; + int n, eof = 0; + + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + char *species1, *species2, *the_rest; + ptr = line; + species1 = strtok(ptr," \t"); + species2 = strtok(NULL," \t"); + the_rest = strtok(NULL,"\n"); + + for (int type_a = 0; type_a < atom->ntypes; ++type_a) { + for (int type_b = type_a; type_b < atom->ntypes; ++type_b) { + if(((strcmp(species[type_a],species1) == 0) && + (strcmp(species[type_b],species2) == 0)) + || + ((strcmp(species[type_b],species1) == 0) && + (strcmp(species[type_a],species2) == 0)) + ) { + char pair_command[MAXLINE]; + sprintf(pair_command,"pair_coeff %i %i %s",type_a+1,type_b+1, + the_rest); + input->one(pair_command); + } + } + } + } + fclose(fp); +} + +/* ---------------------------------------------------------------------- */ + int KimInteractions::species_to_atomic_no(std::string const species) const { if (species == "H") return 1; diff --git a/src/KIM/kim_interactions.h b/src/KIM/kim_interactions.h index 8172004d53..d22205249f 100644 --- a/src/KIM/kim_interactions.h +++ b/src/KIM/kim_interactions.h @@ -15,6 +15,7 @@ Contributing authors: Axel Kohlmeyer (Temple U), Ryan S. Elliott (UMN) Ellad B. Tadmor (UMN) + Ronald Miller (Carleton U) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -76,6 +77,7 @@ class KimInteractions : protected Pointers { private: void do_setup(int, char **); int species_to_atomic_no(std::string const species) const; + void kim_match_pairs(char const *const input_line) const; void kim_interactions_log_delimiter(std::string const begin_end) const; }; -- GitLab From 8a6664eb4c130505c0cd7505f64d4bf5a9326fb7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Apr 2020 21:55:24 -0400 Subject: [PATCH 123/235] make coulomb part of lj/class2/coul/long/cs consistent with lj/cut/coul/long --- src/CORESHELL/pair_lj_class2_coul_long_cs.cpp | 74 ++++++++----------- src/CORESHELL/pair_lj_cut_coul_long_cs.cpp | 8 +- 2 files changed, 33 insertions(+), 49 deletions(-) diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp index 9fb7ad118e..b99d03799a 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp @@ -12,33 +12,21 @@ ------------------------------------------------------------------------- */ #include "pair_lj_class2_coul_long_cs.h" -#include #include -#include #include "atom.h" -#include "comm.h" #include "force.h" -#include "kspace.h" -#include "update.h" -#include "respa.h" -#include "neighbor.h" #include "neigh_list.h" -#include "neigh_request.h" -#include "math_const.h" -#include "memory.h" -#include "error.h" -#include "utils.h" using namespace LAMMPS_NS; -using namespace MathConst; #define EWALD_F 1.12837917 -#define EWALD_P 0.3275911 -#define A1 0.254829592 -#define A2 -0.284496736 -#define A3 1.421413741 -#define A4 -1.453152027 -#define A5 1.061405429 +#define EWALD_P 9.95473818e-1 +#define B0 -0.1335096380159268 +#define B1 -2.57839507e-1 +#define B2 -1.37203639e-1 +#define B3 -8.88822059e-3 +#define B4 -5.80844129e-3 +#define B5 1.14652755e-1 #define EPSILON 1.0e-20 #define EPS_EWALD 1.0e-6 @@ -49,7 +37,7 @@ using namespace MathConst; PairLJClass2CoulLongCS::PairLJClass2CoulLongCS(LAMMPS *lmp) : PairLJClass2CoulLong(lmp) { ewaldflag = pppmflag = 1; - respa_enable = 1; + respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed writedata = 1; ftable = NULL; } @@ -62,7 +50,7 @@ void PairLJClass2CoulLongCS::compute(int eflag, int vflag) double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; double fraction,table; double rsq,r,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj; - double grij,expm2,prefactor,t,erfc; + double grij,expm2,prefactor,t,erfc,u; double factor_coul,factor_lj; int *ilist,*jlist,*numneigh,**firstneigh; @@ -111,7 +99,6 @@ void PairLJClass2CoulLongCS::compute(int eflag, int vflag) if (rsq < cutsq[itype][jtype]) { rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond; r2inv = 1.0/rsq; - if (rsq < cut_coulsq) { if (!ncoultablebits || rsq <= tabinnersq) { r = sqrt(rsq); @@ -123,7 +110,8 @@ void PairLJClass2CoulLongCS::compute(int eflag, int vflag) grij = g_ewald * (r+EPS_EWALD); expm2 = exp(-grij*grij); t = 1.0 / (1.0 + EWALD_P*grij); - erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + u = 1.0 - t; + erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; prefactor /= (r+EPS_EWALD); forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - (1.0-factor_coul)); // Additionally r2inv needs to be accordingly modified since the later @@ -133,7 +121,8 @@ void PairLJClass2CoulLongCS::compute(int eflag, int vflag) grij = g_ewald * r; expm2 = exp(-grij*grij); t = 1.0 / (1.0 + EWALD_P*grij); - erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + u = 1.0 - t; + erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; prefactor /= r; forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); } @@ -260,8 +249,8 @@ void PairLJClass2CoulLongCS::compute_inner() jtype = type[j]; if (rsq < cut_ljsq[itype][jtype]) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; r6inv = r3inv*r3inv; forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); } else forcelj = 0.0; @@ -352,8 +341,8 @@ void PairLJClass2CoulLongCS::compute_middle() jtype = type[j]; if (rsq < cut_ljsq[itype][jtype]) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; r6inv = r3inv*r3inv; forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); } else forcelj = 0.0; @@ -389,7 +378,7 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag) double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; double fraction,table; double r,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; - double grij,expm2,prefactor,t,erfc; + double grij,expm2,prefactor,t,erfc,u; double rsw; int *ilist,*jlist,*numneigh,**firstneigh; double rsq; @@ -444,7 +433,6 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag) jtype = type[j]; if (rsq < cutsq[itype][jtype]) { - rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond; r2inv = 1.0/rsq; if (rsq < cut_coulsq) { @@ -453,7 +441,8 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag) grij = g_ewald * r; expm2 = exp(-grij*grij); t = 1.0 / (1.0 + EWALD_P*grij); - erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + u = 1. - t; + erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; prefactor = qqrd2e * qtmp*q[j]/r; forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - 1.0); if (rsq > cut_in_off_sq) { @@ -486,9 +475,9 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag) } else forcecoul = 0.0; if (rsq < cut_ljsq[itype][jtype] && rsq > cut_in_off_sq) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); if (rsq < cut_in_on_sq) { rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; @@ -524,9 +513,9 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag) } else ecoul = 0.0; if (rsq < cut_ljsq[itype][jtype]) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - offset[itype][jtype]; evdwl *= factor_lj; @@ -551,13 +540,13 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag) if (rsq <= cut_in_off_sq) { rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); } else if (rsq <= cut_in_on_sq) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); } fpair = (forcecoul + factor_lj*forcelj) * r2inv; @@ -570,4 +559,3 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag) } } - diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp index 7ad544051a..12d9088f26 100644 --- a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp @@ -41,7 +41,7 @@ using namespace LAMMPS_NS; PairLJCutCoulLongCS::PairLJCutCoulLongCS(LAMMPS *lmp) : PairLJCutCoulLong(lmp) { ewaldflag = pppmflag = 1; - respa_enable = 1; + respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed writedata = 1; ftable = NULL; qdist = 0.0; @@ -173,7 +173,6 @@ void PairLJCutCoulLongCS::compute(int eflag, int vflag) } if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; } else ecoul = 0.0; - if (rsq < cut_ljsq[itype][jtype]) { evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - offset[itype][jtype]; @@ -433,7 +432,6 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag) jtype = type[j]; if (rsq < cutsq[itype][jtype]) { - rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond; r2inv = 1.0/rsq; if (rsq < cut_coulsq) { @@ -442,9 +440,8 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag) grij = g_ewald * r; expm2 = exp(-grij*grij); t = 1.0 / (1.0 + EWALD_P*grij); - u = 1. - t; + u = 1. - t; erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; - //erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; prefactor = qqrd2e * qtmp*q[j]/r; forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - 1.0); if (rsq > cut_in_off_sq) { @@ -543,7 +540,6 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag) r6inv = r2inv*r2inv*r2inv; forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); } - fpair = (forcecoul + factor_lj*forcelj) * r2inv; } -- GitLab From e5842e9236af790a1dbde4497dd0d1ef8b2e3c1a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Apr 2020 22:34:07 -0400 Subject: [PATCH 124/235] must handle CORESHELL as ACCEL_PACKAGE because of the dependency tracking --- cmake/CMakeLists.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 36bed2d649..7d2bb586f5 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -121,7 +121,7 @@ set(LAMMPS_LINK_LIBS) set(LAMMPS_DEPS) set(LAMMPS_API_DEFINES) -set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE +set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESODPD USER-CGSDK USER-COLVARS @@ -130,7 +130,7 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS) -set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) +set(ACCEL_PACKAGES CORESHELL USER-OMP KOKKOS OPT USER-INTEL GPU) foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES}) option(PKG_${PKG} "Build ${PKG} Package" OFF) endforeach() -- GitLab From 567147cf784d53a4b59f4ed65ae10efd674f487d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Apr 2020 22:37:39 -0400 Subject: [PATCH 125/235] rename DEFAULT_PACKAGES to STANDARD_PACKAGES and ACCEL_PACKAGES to SUFFIX_PACKAGES for clarity --- cmake/CMakeLists.txt | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 7d2bb586f5..14c18c431b 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -121,7 +121,7 @@ set(LAMMPS_LINK_LIBS) set(LAMMPS_DEPS) set(LAMMPS_API_DEFINES) -set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE +set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESODPD USER-CGSDK USER-COLVARS @@ -130,8 +130,8 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS) -set(ACCEL_PACKAGES CORESHELL USER-OMP KOKKOS OPT USER-INTEL GPU) -foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES}) +set(SUFFIX_PACKAGES CORESHELL USER-OMP KOKKOS OPT USER-INTEL GPU) +foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES}) option(PKG_${PKG} "Build ${PKG} Package" OFF) endforeach() @@ -386,7 +386,7 @@ RegisterStyles(${LAMMPS_SOURCE_DIR}) ############################################## # add sources of enabled packages ############################################ -foreach(PKG ${DEFAULT_PACKAGES}) +foreach(PKG ${STANDARD_PACKAGES}) set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/[^.]*.cpp) @@ -414,7 +414,7 @@ foreach(PKG MPIIO) endforeach() # dedicated check for entire contents of accelerator packages -foreach(PKG ${ACCEL_PACKAGES}) +foreach(PKG ${SUFFIX_PACKAGES}) set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/[^.]*.cpp) @@ -507,7 +507,7 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR}) ###################################### set(temp "#ifndef LMP_INSTALLED_PKGS_H\n#define LMP_INSTALLED_PKGS_H\n") set(temp "${temp}const char * LAMMPS_NS::LAMMPS::installed_packages[] = {\n") -set(temp_PKG_LIST ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES}) +set(temp_PKG_LIST ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES}) list(SORT temp_PKG_LIST) foreach(PKG ${temp_PKG_LIST}) if(PKG_${PKG}) @@ -698,7 +698,7 @@ include(CodeCoverage) ############################################################################### # Print package summary ############################################################################### -foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES}) +foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES}) if(PKG_${PKG}) message(STATUS "Building package: ${PKG}") endif() -- GitLab From 1cee0cf50e583658002c6330ba54d96af5e01592 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Wed, 15 Apr 2020 09:51:36 -0500 Subject: [PATCH 126/235] Changes and Comments in response to Axel's suggestions --- src/KIM/kim_interactions.cpp | 17 ++++++++++++++--- src/KIM/kim_interactions.h | 2 +- 2 files changed, 15 insertions(+), 4 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index cc891f098f..0964ba6531 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -232,8 +232,19 @@ void KimInteractions::do_setup(int narg, char **arg) char * strword; strcpy(strbuf,sim_value); strword = strtok(strbuf," \t"); - if (0==strcmp(strword,"kim_match_pairs")) { - kim_match_pairs(sim_value); + if (0==strcmp(strword,"KIM_MATCH_PAIRS")) { + // Notes regarding the KIM_MATCH_PAIRS command + // * This is an INTERNAL command. + // * It is intended for use only by KIM Simulator Models. + // * It is not possible to use this command outside of the context + // of the kim_interactions command and KIM Simulator Models. + // * The command performs a transformation from symbolic + // string-based atom types to lammps numeric atom types for + // the pair_coeff settings. + // * The command is not documented fully as it is expected to be + // temporary. Eventually it should be replaced by a more + // comprehensive symbolic types support in lammps. + KIM_MATCH_PAIRS(sim_value); } else { input->one(sim_value); } @@ -276,7 +287,7 @@ void KimInteractions::do_setup(int narg, char **arg) /* ---------------------------------------------------------------------- */ -void KimInteractions::kim_match_pairs(char const *const input_line) const +void KimInteractions::KIM_MATCH_PAIRS(char const *const input_line) const { char strbuf[MAXLINE]; strcpy(strbuf,input_line); diff --git a/src/KIM/kim_interactions.h b/src/KIM/kim_interactions.h index d22205249f..f92e58ca48 100644 --- a/src/KIM/kim_interactions.h +++ b/src/KIM/kim_interactions.h @@ -77,7 +77,7 @@ class KimInteractions : protected Pointers { private: void do_setup(int, char **); int species_to_atomic_no(std::string const species) const; - void kim_match_pairs(char const *const input_line) const; + void KIM_MATCH_PAIRS(char const *const input_line) const; void kim_interactions_log_delimiter(std::string const begin_end) const; }; -- GitLab From e94576ecd8f66c8cd693c032ebb6d4e80af267ff Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 15 Apr 2020 11:21:25 -0400 Subject: [PATCH 127/235] update documentation as requested --- doc/src/fix_restrain.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/fix_restrain.rst b/doc/src/fix_restrain.rst index 110b26680d..44f5e7585d 100644 --- a/doc/src/fix_restrain.rst +++ b/doc/src/fix_restrain.rst @@ -17,12 +17,12 @@ Syntax .. parsed-literal:: - *bond* args = atom1 atom2 Kstart Kstop r0start r0stop + *bond* args = atom1 atom2 Kstart Kstop r0start (r0stop) atom1,atom2 = IDs of 2 atoms in bond Kstart,Kstop = restraint coefficients at start/end of run (energy units) r0start = equilibrium bond distance at start of run (distance units) - r0stop = equilibrium bond distance at end of run (distance units). If not - specified it's assumed to be equal to r0start + r0stop = equilibrium bond distance at end of run (optional) (distance units). If not + specified it is assumed to be equal to r0start *lbond* args = atom1 atom2 Kstart Kstop r0start r0stop atom1,atom2 = IDs of 2 atoms in bond Kstart,Kstop = restraint coefficients at start/end of run (energy units) -- GitLab From 0796a7032e4856e276b91923f8bc4422333b66e9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 15 Apr 2020 11:22:48 -0400 Subject: [PATCH 128/235] same doc change for "lbond" option --- doc/src/fix_restrain.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/fix_restrain.rst b/doc/src/fix_restrain.rst index 44f5e7585d..692336bec6 100644 --- a/doc/src/fix_restrain.rst +++ b/doc/src/fix_restrain.rst @@ -23,12 +23,12 @@ Syntax r0start = equilibrium bond distance at start of run (distance units) r0stop = equilibrium bond distance at end of run (optional) (distance units). If not specified it is assumed to be equal to r0start - *lbond* args = atom1 atom2 Kstart Kstop r0start r0stop + *lbond* args = atom1 atom2 Kstart Kstop r0start (r0stop) atom1,atom2 = IDs of 2 atoms in bond Kstart,Kstop = restraint coefficients at start/end of run (energy units) r0start = equilibrium bond distance at start of run (distance units) - r0stop = equilibrium bond distance at end of run (distance units). If not - specified it's assumed to be equal to r0start + r0stop = equilibrium bond distance at end of run (optional) (distance units). If not + specified it is assumed to be equal to r0start *angle* args = atom1 atom2 atom3 Kstart Kstop theta0 atom1,atom2,atom3 = IDs of 3 atoms in angle, atom2 = middle atom Kstart,Kstop = restraint coefficients at start/end of run (energy units) -- GitLab From 529e905816a75d0563f38e2d073ea42fc47cb717 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Wed, 15 Apr 2020 10:29:55 -0500 Subject: [PATCH 129/235] Fixup error message --- src/KIM/kim_interactions.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 0964ba6531..55d89766b5 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -307,7 +307,7 @@ void KimInteractions::KIM_MATCH_PAIRS(char const *const input_line) const char *str; str = strtok(NULL," \t"); if (str == NULL) - error->one(FLERR,"Incorrect args for pair_species_coeff command"); + error->one(FLERR,"Incorrect args for KIM_MATCH_PAIRS command"); species.push_back(str); } -- GitLab From 08d01e6417531cc26ec6f55e1707d307c6b07f3c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 15 Apr 2020 11:31:30 -0400 Subject: [PATCH 130/235] import polymorphic pair style update from Xiaowang Zhou --- doc/src/pair_polymorphic.rst | 328 +- potentials/FeCH_BOP_I.poly | 33617 +++++++++++++++++++++++++++ potentials/FeCH_BOP_II.poly | 33618 ++++++++++++++++++++++++++++ potentials/TlBr_msw.poly | 8014 +++++++ src/MANYBODY/pair_polymorphic.cpp | 127 +- src/MANYBODY/pair_polymorphic.h | 83 +- 6 files changed, 75588 insertions(+), 199 deletions(-) create mode 100644 potentials/FeCH_BOP_I.poly create mode 100644 potentials/FeCH_BOP_II.poly create mode 100644 potentials/TlBr_msw.poly diff --git a/doc/src/pair_polymorphic.rst b/doc/src/pair_polymorphic.rst index c0db3f10a4..15ac466a21 100644 --- a/doc/src/pair_polymorphic.rst +++ b/doc/src/pair_polymorphic.rst @@ -1,4 +1,5 @@ -.. index:: pair_style polymorphic + +

    .. index:: pair_style polymorphic
 
 pair_style polymorphic command
 ==============================
@@ -18,22 +19,27 @@ Examples
 .. code-block:: LAMMPS
 
    pair_style polymorphic
-   pair_coeff * * TlBr_msw.polymorphic Tl Br
-   pair_coeff * * AlCu_eam.polymorphic Al Cu
-   pair_coeff * * GaN_tersoff.polymorphic Ga N
-   pair_coeff * * GaN_sw.polymorphic GaN
+   pair_coeff * * FeCH_BOPI.poly Fe C H
+   pair_coeff * * TlBr_msw.poly Tl Br
+   pair_coeff * * CuTa_eam.poly Cu Ta
+   pair_coeff * * GaN_tersoff.poly Ga N
+   pair_coeff * * GaN_sw.poly GaN
 
 Description
 """""""""""
 
 The *polymorphic* pair style computes a 3-body free-form potential
-(:ref:`Zhou `) for the energy E of a system of atoms as
+(:ref:`Zhou <Zhou3>`) for the energy E of a system of atoms as
 
 .. math::
 
-   E & = \frac{1}{2}\sum_{i=1}^{i=N}\sum_{j=1}^{j=N}\left[\left(1-\delta_{ij}\right)\cdot U_{IJ}\left(r_{ij}\right)-\left(1-\eta_{ij}\right)\cdot F_{IJ}\left(r_{ij}\right)\cdot V_{IJ}\left(r_{ij}\right)\right] \\
-   X_{ij} & = \sum_{k=i_1,k\neq i,j}^{i_N}W_{IK}\left(r_{ik}\right)\cdot G_{JIK}\left(\theta_{jik}\right)\cdot P_{IK}\left(\Delta r_{jik}\right) \\
-   \Delta r_{jik} & = r_{ij}-\xi_{IJ}\cdot r_{ik}
+\begin{eqnarray}\nonumber
+   \left\{\begin{array}{l}
+   E = \frac{1}{2}\sum_{i=1}^{i=N}\sum_{j=1}^{j=N}\left[\left(1-\delta_{ij}\right)\cdot U_{IJ}\left(r_{ij}\right)-\left(1-\eta_{ij}\right)\cdot F_{IJ}\left(X_{ij}\right)\cdot V_{IJ}\left(r_{ij}\right)\right] \\
+   X_{ij} = \sum_{k=i_1,k\neq j}^{i_N}W_{IK}\left(r_{ik}\right)\cdot G_{JIK}\left(\theta_{jik}\right)\cdot P_{JIK}\left(\Delta r_{jik}\right) \\
+   \Delta r_{jik} = r_{ij}-\xi_{IJ}\cdot r_{ik}
+   \end{array}\right.
+\end{eqnarray}
 
 where I, J, K represent species of atoms i, j, and k, :math:`i_1, ...,
 i_N` represents a list of *i*\ 's neighbors, :math:`\delta_{ij}` is a
@@ -42,111 +48,157 @@ Dirac constant (i.e., :math:`\delta_{ij} = 1` when :math:`i = j`, and
 constant that can be set either to :math:`\eta_{ij} = \delta_{ij}` or
 :math:`\eta_{ij} = 1 - \delta_{ij}` depending on the potential type,
 :math:`U_{IJ}(r_{ij})`, :math:`V_{IJ}(r_{ij})`, :math:`W_{IK}(r_{ik})`
-are pair functions, :math:`G_{JIK}(\cos(\theta))` is an angular
-function, :math:`P_{IK}(\Delta r_{jik})` is a function of atomic spacing
+are pair functions, :math:`G_{JIK}(\cos\theta_{jik})` is an angular
+function, :math:`P_{JIK}(\Delta r_{jik})` is a function of atomic spacing
 differential :math:`\Delta r_{jik} = r_{ij} - \xi_{IJ} \cdot r_{ik}`
 with :math:`\xi_{IJ}` being a pair-dependent parameter, and
 :math:`F_{IJ}(X_{ij})` is a function of the local environment variable
 :math:`X_{ij}`. This generic potential is fully defined once the
 constants :math:`\eta_{ij}` and :math:`\xi_{IJ}`, and the six functions
 :math:`U_{IJ}(r_{ij})`, :math:`V_{IJ}(r_{ij})`, :math:`W_{IK}(r_{ik})`,
-:math:`G_{JIK}(\cos(\theta))`, :math:`P_{IK}(\Delta r_{jik})`, and
-:math:`F_{IJ}(X_{ij})` are given. Note that these six functions are all
-one dimensional, and hence can be provided in an analytic or tabular
+:math:`G_{JIK}(\cos\theta_{jik})`, :math:`P_{JIK}(\Delta r_{jik})`, and
+:math:`F_{IJ}(X_{ij})` are given. Here LAMMPS uses a global
+parameter :math:`\eta` to represent :math:`\eta_{ij}`. When
+:math:`\eta = 1`, :math:`\eta_{ij} = 1 - \delta_{ij}`, otherwise
+:math:`\eta_{ij} = \delta_{ij}`. Additionally, :math:`\eta = 3`
+indicates that the function :math:`P_{JIK}(\Delta r)` depends on
+species I, J and K, otherwise :math:`P_{JIK}(\Delta r) = P_{IK}(\Delta r)` 
+only depends on species I and K. Note that these six functions are all
+one dimensional, and hence can be provided in a tabular
 form. This allows users to design different potentials solely based on a
-manipulation of these functions. For instance, the potential reduces to
-Stillinger-Weber potential (:ref:`SW `) if we set
+manipulation of these functions. For instance, the potential reduces a
+Stillinger-Weber potential (:ref:`SW <SW>`) if we set
 
 .. math::
 
+\begin{eqnarray}\nonumber
    \left\{\begin{array}{l}
-   \eta_{ij} = \delta_{ij},\xi_{IJ}=0 \\
-   U_{IJ}\left(r\right)=A_{IJ}\cdot\epsilon_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^q\cdot \left[B_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^{p-q}-1\right]\cdot exp\left(\frac{\sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
-   V_{IJ}\left(r\right)=\sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
-   F_{IJ}\left(X\right)=-X \\
-   P_{IJ}\left(\Delta r\right)=1 \\
-   W_{IJ}\left(r\right)=\sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
-   G_{JIK}\left(\theta\right)=\left(cos\theta+\frac{1}{3}\right)^2
+   \eta_{ij} = \delta_{ij} (\eta = 2~or~\eta = 0),\xi_{IJ}=0 \\
+   U_{IJ}\left(r\right) = A_{IJ}\cdot\epsilon_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^q\cdot \left[B_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^{p-q}-1\right]\cdot exp\left(\frac{\sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
+   V_{IJ}\left(r\right) = \sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
+   F_{IJ}\left(X\right) = -X \\
+   P_{JIK}\left(\Delta r\right) = P_{IK}\left(\Delta r\right) = 1 \\
+   W_{IJ}\left(r\right) = \sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
+   G_{JIK}\left(\theta\right) = \left(cos\theta+\frac{1}{3}\right)^2
    \end{array}\right.
+\end{eqnarray}
 
-The potential reduces to Tersoff types of potential
-(:ref:`Tersoff ` or :ref:`Albe `) if we set
+The potential reduces to a Tersoff potential (:ref:`Tersoff <Tersoff>
+` or :ref:`Albe <poly-Albe>`) if we set
 
 .. math::
 
+\begin{eqnarray}\nonumber
    \left\{\begin{array}{l}
-   \eta_{ij}=\delta_{ij},\xi_{IJ}=1 \\
-   U_{IJ}\left(r\right)=\frac{D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{2S_{IJ}\left(r-r_{e,IJ}\right)}\right]\cdot f_{c,IJ}\left(r\right) \\
-   V_{IJ}\left(r\right)=\frac{S_{IJ}\cdot D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{\frac{2}{S_{IJ}}\left(r-r_{e,IJ}\right)}\right]\cdot f_{c,IJ}\left(r\right) \\
-   F_{IJ}\left(X\right)=\left(1+X\right)^{-\frac{1}{2}} \\
-   P_{IJ}\left(\Delta r\right)=exp\left(2\mu_{IK}\cdot \Delta r\right) \\
-   W_{IJ}\left(r\right)=f_{c,IK}\left(r\right) \\
-   G_{JIK}\left(\theta\right)=\gamma_{IK}\left[1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+cos\theta\right)^2}\right]
+   \eta_{ij} = \delta_{ij} (\eta = 2~or~\eta = 0),\xi_{IJ}=1 \\
+   U_{IJ}\left(r\right) = \frac{D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{2S_{IJ}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \\
+   V_{IJ}\left(r\right) = \frac{S_{IJ}\cdot D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{\frac{2}{S_{IJ}}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \\
+   F_{IJ}\left(X\right) = \left(1+X\right)^{-\frac{1}{2}} \\
+   P_{JIK}\left(\Delta r\right) = P_{IK}\left(\Delta r\right) = exp\left(2\mu_{IK}\cdot \Delta r\right) \\
+   W_{IJ}\left(r\right) = f_{c,IJ}\left(r\right) \\
+   G_{JIK}\left(\theta\right) = \gamma_{IK}\left[1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+cos\theta\right)^2}\right]
    \end{array}\right.
+\end{eqnarray}
+
+where
 
 .. math::
 
-   f_{c,IJ}=\left\{\begin{array}{lr}
-   1, & r\leq r_{s,IJ} \\
-   \frac{1}{2}+\frac{1}{2} cos \left[\frac{\pi \left(r-r_{s,IJ}\right)}{r_{c,IJ}-r_{s,IJ}}\right], & r_{s,IJ}`) type if we set
+The potential reduces to a modified Stillinger-Weber potential (:ref:`Zhou <Zhou3>`) if we set
 
 .. math::
 
+\begin{eqnarray}\nonumber
    \left\{\begin{array}{l}
-   \eta_{ij}=\delta_{ij},\xi_{IJ}=1 \\
-   U_{IJ}\left(r\right)=\left\{\begin{array}{lr}
-   A_{IJ}\cdot exp\left(-\lambda_{1,IJ}\cdot r\right)\cdot f_{c,IJ}\left(r\right), & r\leq r_{s,1,IJ} \\
-   A_{IJ}\cdot exp\left(-\lambda_{1,IJ}\cdot r\right)\cdot f_{c,IJ}\left(r\right)\cdot f_{c,1,IJ}\left(r\right), & r_{s,1,IJ}`) if we set
+The potential becomes embedded atom method (:ref:`Daw <poly-Daw>`) if we set
 
 .. math::
 
+\begin{eqnarray}\nonumber
    \left\{\begin{array}{l}
-   \eta_{ij}=1-\delta_{ij},\xi_{IJ}=0 \\
-   U_{IJ}\left(r\right)=\phi_{IJ}\left(r\right) \\
-   V_{IJ}\left(r\right)=1 \\
-   F_{II}\left(X\right)=-2F_I\left(X\right) \\
-   P_{IJ}\left(\Delta r\right)=1 \\
-   W_{IJ}\left(r\right)=f_{K}\left(r\right) \\
-   G_{JIK}\left(\theta\right)=1
+   \eta_{ij} = 1-\delta_{ij} (\eta = 1),\xi_{IJ}=0 \\
+   U_{IJ}\left(r\right) = \phi_{IJ}\left(r\right) \\
+   V_{IJ}\left(r\right) = 1 \\
+   F_{II}\left(X\right) = -2F_I\left(X\right) \\
+   P_{JIK}\left(\Delta r\right) = P_{IK}\left(\Delta r\right) = 1 \\
+   W_{IJ}\left(r\right) = f_{J}\left(r\right) \\
+   G_{JIK}\left(\theta\right) = 1
    \end{array}\right.
+\end{eqnarray}
 
-In the embedded atom method case, :math:`\phi_{IJ}(r_{ij})` is the pair
+In the embedded atom method case, :math:`\phi_{IJ}(r)` is the pair
 energy, :math:`F_I(X)` is the embedding energy, *X* is the local
-electron density, and :math:`f_K(r)` is the atomic electron density function.
+electron density, and :math:`f_J(r)` is the atomic electron density function.
+
+The potential reduces to another type of Tersoff potential 
+(:ref:`Zhou <Zhou4>`) if we set
+
+.. math::
+
+\begin{eqnarray}\nonumber
+   \left\{\begin{array}{l}
+   \eta_{ij} = \delta_{ij} (\eta = 3),\xi_{IJ}=1 \\
+   U_{IJ}\left(r\right) = \frac{D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{2S_{IJ}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \cdot T_{IJ}\left(r\right)+V_{ZBL,IJ}\left(r\right)\left[1-T_{IJ}\left(r\right)\right] \\
+   V_{IJ}\left(r\right) = \frac{S_{IJ}\cdot D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{\frac{2}{S_{IJ}}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \cdot T_{IJ}\left(r\right) \\
+   F_{IJ}\left(X\right) = \left(1+X\right)^{-\frac{1}{2}} \\
+   P_{JIK}\left(\Delta r\right) = \omega_{JIK} \cdot exp\left(\alpha_{JIK}\cdot \Delta r\right) \\
+   W_{IJ}\left(r\right) = f_{c,IJ}\left(r\right) \\
+   G_{JIK}\left(\theta\right) = \gamma_{JIK}\left[1+\frac{c_{JIK}^2}{d_{JIK}^2}-\frac{c_{JIK}^2}{d_{JIK}^2+\left(h_{JIK}+cos\theta\right)^2}\right] \\
+   T_{IJ}\left(r\right) = \frac{1}{1+exp\left[-b_{f,IJ}\left(r-r_{f,IJ}\right)\right]} \\
+   V_{ZBL,IJ}\left(r\right) = 14.4 \cdot \frac{Z_I \cdot Z_J}{r}\sum_{k=1}^{4}\mu_k \cdot exp\left[-\nu_k \left(Z_I^{0.23}+Z_J^{0.23}\right) r\right]
+   \end{array}\right.
+\end{eqnarray}
+
+where :math:`f_{c,IJ}(r)` is the as defined above. This Tersoff potential
+differs from the one above because the :math:`\P_{JIK}(\Delta r)` function
+is now dependent on all three species I, J, and K. 
 
 If the tabulated functions are created using the parameters of sw,
 tersoff, and eam potentials, the polymorphic pair style will produce
@@ -157,37 +209,36 @@ corresponding tersoff and eam pair styles. However, due to a different
 partition of global properties to atom properties, the polymorphic
 pair style will produce different atom properties (energies and
 stresses) as the sw pair style. This does not mean that polymorphic
-pair style is different from the sw pair style in this case. It just
-means that the definitions of the atom energies and atom stresses are
-different.
+pair style is different from the sw pair style. It just means that the
+definitions of the atom energies and atom stresses are different.
 
-Only a single pair_coeff command is used with the polymorphic style
-which specifies an potential file for all needed elements. These are
-mapped to LAMMPS atom types by specifying N additional arguments after
-the filename in the pair_coeff command, where N is the number of
-LAMMPS atom types:
+Only a single pair_coeff command is used with the polymorphic pair
+style which specifies an potential file for all needed elements.
+These are mapped to LAMMPS atom types by specifying N additional
+arguments after the filename in the pair_coeff command, where N
+is the number of LAMMPS atom types:
 
 * filename
 * N element names = mapping of Tersoff elements to atom types
 
 See the pair_coeff doc page for alternate ways to specify the path for
-the potential file.  Several files for polymorphic potentials are
-included in the potentials directory of the LAMMPS distribution.  They
+the potential file. Several files for polymorphic potentials are
+included in the potentials directory of the LAMMPS distribution. They
 have a "poly" suffix.
 
-As an example, imagine the SiC_tersoff.poly file has tabulated
-functions for Si-C tersoff potential. If your LAMMPS simulation has 4
-atoms types and you want the 1st 3 to be Si, and the 4th to be C, you
+As an example, imagine the GaN_tersoff.poly file has tabulated
+functions for Ga-N tersoff potential. If your LAMMPS simulation has 4
+atoms types and you want the 1st 3 to be Ga, and the 4th to be N, you
 would use the following pair_coeff command:
 
 .. code-block:: LAMMPS
 
-   pair_coeff * * SiC_tersoff.poly Si Si Si C
+   pair_coeff * * GaN_tersoff.poly Ga Ga Ga N
 
 The 1st 2 arguments must be \* \* so as to span all LAMMPS atom
-types. The first three Si arguments map LAMMPS atom types 1,2,3 to the
-Si element in the polymorphic file. The final C argument maps LAMMPS
-atom type 4 to the C element in the polymorphic file. If a mapping
+types. The first three Ga arguments map LAMMPS atom types 1,2,3 to the
+Ga element in the polymorphic file. The final N argument maps LAMMPS
+atom type 4 to the N element in the polymorphic file. If a mapping
 value is specified as NULL, the mapping is not performed. This can be
 used when an polymorphic potential is used as part of the hybrid pair
 style. The NULL values are placeholders for atom types that will be
@@ -203,67 +254,79 @@ and are ignored by LAMMPS. The next line lists two numbers:
    ntypes :math:`\eta`
 
 Here ntypes represent total number of species defined in the potential
-file, and :math:`\eta = 0` or 1. The number ntypes must equal the total
-number of different species defined in the pair_coeff command. When
-:math:`\eta = 1`, :math:\eta_{ij}` defined in the potential functions
-above is set to :math:`1 - \delta_{ij}`, otherwise :math:`\eta_{ij}` is
-set to :math:`\delta_{ij}`. The next ntypes lines each lists two numbers
-and a character string representing atomic number, atomic mass, and name
-of the species of the ntypes elements:
+file, :math:`\eta = 1` reduces to embedded atom method, :math:`\eta = 3`
+assumes three spcies dependent :math:`P_{JIK}(\Delta r)` function, and
+all other :math:`\eta` assumes two species dependent
+:math:`P_{JK}(\Delta r)` function. The number ntypes must equal the total
+number of different species defined in the pair_coeff command. The next
+ntypes lines each lists two numbers and a character string representing
+atomic number, atomic mass, and name of the species of the ntypes elements:
 
 .. parsed-literal::
 
-   atomic_number atomic-mass element (1)
-   atomic_number atomic-mass element (2)
+   atomic-number atomic-mass element-name(1)
+   atomic-number atomic-mass element-name(2)
    ...
-   atomic_number atomic-mass element (ntypes)
+   atomic-number atomic-mass element-name(ntypes)
+
+The next line contains four numbers:
+
+.. parsed-literal::
+
+   nr ntheta nx xmax
+
+Here nr is total number of tabular points for radial functions U, V, W, P,
+ntheta is total number of tabular points for the angular function G, nx is
+total number of tabular points for the function F, xmax is a maximum
+value of the argument of function F. Note that the pair functions
+:math:`U_{IJ}(r)`, :math:`V_{IJ}(r)`, :math:`W_{IJ}(r)` are uniformly
+tabulated between 0 and cutoff distance of the IJ pair,
+:math:`G_{JIK}(\theta)` is uniformly tabulated between -1 and 1,
+:math:`P_{JIK}(\Delta r)` is uniformly tabulated between -rcmax
+and rcmax where rcmax is the maximum cutoff distance of all pairs, and
+:math:`F_{IJ}(X)` is uniformly tabulated between 0 and xmax. Linear
+extrapolation is assumed if actual simulations exceed these ranges. 
 
 The next ntypes\*(ntypes+1)/2 lines contain two numbers:
 
 .. parsed-literal::
 
-   cut :math:`xi` (1)
-   cut :math:`xi` (2)
+   cut :math:`xi`(1)
+   cut :math:`xi`(2)
    ...
-   cut :math:`xi` (ntypes\*(ntypes+1)/2)
+   cut :math:`xi`(ntypes\*(ntypes+1)/2)
 
 Here cut means the cutoff distance of the pair functions, :math:`\xi` is
 the same as defined in the potential functions above. The
 ntypes\*(ntypes+1)/2 lines are related to the pairs according to the
-sequence of first ii (self) pairs, i = 1, 2, ..., ntypes, and then then
+sequence of first ii (self) pairs, i = 1, 2, ..., ntypes, and then
 ij (cross) pairs, i = 1, 2, ..., ntypes-1, and j = i+1, i+2, ..., ntypes
 (i.e., the sequence of the ij pairs follows 11, 22, ..., 12, 13, 14,
 ..., 23, 24, ...).
 
-The final blocks of the potential file are the U, V, W, P, G, and F
+In the final blocks of the potential file, U, V, W, P, G, and F
 functions are listed sequentially. First, U functions are given for
 each of the ntypes\*(ntypes+1)/2 pairs according to the sequence
 described above. For each of the pairs, nr values are listed. Next,
-similar arrays are given for V, W, and P functions. Then G functions
-are given for all the ntypes\*ntypes\*ntypes ijk triplets in a natural
-sequence i from 1 to ntypes, j from 1 to ntypes, and k from 1 to
-ntypes (i.e., ijk = 111, 112, 113, ..., 121, 122, 123 ..., 211, 212,
-...). Each of the ijk functions contains ng values. Finally, the F
-functions are listed for all ntypes\*(ntypes+1)/2 pairs, each
-containing nx values. Either analytic or tabulated functions can be
-specified. Currently, constant, exponential, sine and cosine analytic
-functions are available which are specified with: constant c1 , where
-f(x) = c1 exponential c1 c2 , where f(x) = c1 exp(c2\*x) sine c1 c2 ,
-where f(x) = c1 sin(c2\*x) cos c1 c2 , where f(x) = c1 cos(c2\*x)
-Tabulated functions are specified by spline n x1 x2, where n=number of
-point, (x1,x2)=range and then followed by n values evaluated uniformly
-over these argument ranges.  The valid argument ranges of the
-functions are between 0 <= r <= cut for the U(r), V(r), W(r)
-functions, -cutmax <= delta_r <= cutmax for the P(delta_r) functions,
--1 <= :math:`\cos\theta` <= 1 for the G(:math:`\cos\theta`) functions,
-and 0 <= X <= maxX for the F(X) functions.
+similar arrays are given for V and W functions. If P functions
+depend only on pair species, i.e., :math:`\eta \neq 3`, then P
+functions are also listed the same way the next. If P functions
+depend on three species, i.e., :math:`\eta = 3`, then P functions
+are listed for all the ntypes*ntypes*ntypes IJK triplets in a
+natural sequence I from 1 to ntypes, J from 1 to ntypes, and K from
+1 to ntypes (i.e., IJK = 111, 112, 113, ..., 121, 122, 123 ..., 211,
+212, ...). Next, G functions are listed for all the ntypes*ntypes*ntypes
+IJK triplets similarly. For each of the G functions, ntheta values
+are listed. Finally, F functions are listed for all the
+ntypes*(ntypes+1)/2 pairs in the same sequence as described above.
+For each of the F functions, nx values are listed.
 
 **Mixing, shift, table tail correction, restart**\ :
 
-This pair styles does not support the :doc:`pair_modify `
+This pair styles does not support the :doc:`pair_modify <pair_modify>`
 shift, table, and tail options.
 
-This pair style does not write their information to :doc:`binary restart files `, since it is stored in potential files. Thus, you
+This pair style does not write their information to :doc:`binary restart files <restart>`, since it is stored in potential files. Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
 script that reads a restart file.
 
@@ -277,31 +340,34 @@ input script. If using read_data, atomic masses must be defined in the
 atomic structure data file.
 
 This pair style is part of the MANYBODY package. It is only enabled if
-LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info.
+LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
 
-This pair potential requires the :doc:`newtion ` setting to be
+This pair potential requires the :doc:`newtion <newton>` setting to be
 "on" for pair interactions.
 
 The potential files provided with LAMMPS (see the potentials
-directory) are parameterized for metal :doc:`units `. You can use
+directory) are parameterized for metal :doc:`units <units>`. You can use
 any LAMMPS units, but you would need to create your own potential
 files.
 
 Related commands
 """"""""""""""""
 
-:doc:`pair_coeff `
+:doc:`pair_coeff <pair_coeff>`
 
 ----------
 
 .. _Zhou3:
 
-**(Zhou)** X. W. Zhou, M. E. Foster, R. E. Jones, P. Yang, H. Fan, and
-F. P. Doty, J. Mater. Sci. Res., 4, 15 (2015).
+**(Zhou)** X. W. Zhou, M. E. Foster, R. E. Jones, P. Yang, H. Fan, and F. P. Doty, J. Mater. Sci. Res., 4, 15 (2015).
+
+.. _Zhou4:
+
+**(Zhou)** X. W. Zhou, M. E. Foster, J. A. Ronevich, and C. W. San Marchi, J. Comp. Chem., 41, 1299 (2020).
 
 .. _SW:
 
-**(SW)** F. H. Stillinger-Weber, and T. A. Weber, Phys. Rev. B, 31, 5262 (1985).
+**(SW)** F. H. Stillinger, and T. A. Weber, Phys. Rev. B, 31, 5262 (1985).
 
 .. _Tersoff:
 
@@ -309,8 +375,7 @@ F. P. Doty, J. Mater. Sci. Res., 4, 15 (2015).
 
 .. _poly-Albe:
 
-**(Albe)** K. Albe, K. Nordlund, J. Nord, and A. Kuronen, Phys. Rev. B,
-66, 035205 (2002).
+**(Albe)** K. Albe, K. Nordlund, J. Nord, and A. Kuronen, Phys. Rev. B, 66, 035205 (2002).
 
 .. _Wang3:
 
@@ -319,3 +384,4 @@ F. P. Doty, J. Mater. Sci. Res., 4, 15 (2015).
 .. _poly-Daw:
 
 **(Daw)** M. S. Daw, and M. I. Baskes, Phys. Rev. B, 29, 6443 (1984).
+
    diff --git a/potentials/FeCH_BOP_I.poly b/potentials/FeCH_BOP_I.poly new file mode 100644 index 0000000000..87dea13df5 --- /dev/null +++ b/potentials/FeCH_BOP_I.poly @@ -0,0 +1,33617 @@ +# DATE 2018-12-18 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov CITATION: X. W. Zhou, +# M. E. Foster, J. A. Ronevich, and C. W San Marchi, J. Comp. Chem., 41, 1299 (2020). +# M. Muller, P. Erhart, and K. Albe, J. Phys.: Condens. Matter, 19, 326220 (2007). +# D. W. Brenner, Phys. Rev. B, 42, 9458 (1990). N. Juslin et al, J. Appl. Phys., +# 98, 123520 (2005). P. Kuopanportti et al, Comp. Mater. Sci., 111, 525 (2016). +# K. O. E. Hendriksson, and K. Nordlund, Phys. Rev. B, 79, 144107 (2009). + 3 3 + 26. 5.58500000e+01 Fe + 6. 1.20100000e+01 C + 1. 1.01000000e+00 H + 2000 2000 4000 2.00000000e+02 + 3.35000000e+00 1.00000000e+00 + 2.00000000e+00 1.00000000e+00 + 1.70000000e+00 1.00000000e+00 + 2.70000000e+00 1.00000000e+00 + 2.69660000e+00 1.00000000e+00 + 1.80000000e+00 1.00000000e+00 + 9.05461601e+06 5.36400429e+06 2.63461103e+06 1.72573643e+06 1.27196396e+06 + 1.00021130e+06 8.19451798e+05 6.90674672e+05 5.94375068e+05 5.19717409e+05 + 4.60200739e+05 4.11688423e+05 3.71423001e+05 3.37495720e+05 3.08543417e+05 + 2.83566642e+05 2.61815992e+05 2.42718557e+05 2.25828890e+05 2.10795455e+05 + 1.97337145e+05 1.85226505e+05 1.74277539e+05 1.64336688e+05 1.55276068e+05 + 1.46988336e+05 1.39382733e+05 1.32382007e+05 1.25920006e+05 1.19939754e+05 + 1.14391924e+05 1.09233599e+05 1.04427270e+05 9.99400149e+04 9.57428218e+04 + 9.18100283e+04 8.81188552e+04 8.46490156e+04 8.13823855e+04 7.83027252e+04 + 7.53954428e+04 7.26473922e+04 7.00467000e+04 6.75826165e+04 6.52453872e+04 + 6.30261416e+04 6.09167962e+04 5.89099701e+04 5.69989113e+04 5.51774319e+04 + 5.34398509e+04 5.17809444e+04 5.01959007e+04 4.86802814e+04 4.72299860e+04 + 4.58412213e+04 4.45104728e+04 4.32344809e+04 4.20102176e+04 4.08348673e+04 + 3.97058085e+04 3.86205977e+04 3.75769545e+04 3.65727491e+04 3.56059895e+04 + 3.46748114e+04 3.37774676e+04 3.29123197e+04 3.20778299e+04 3.12725529e+04 + 3.04951300e+04 2.97442821e+04 2.90188046e+04 2.83175618e+04 2.76394824e+04 + 2.69835548e+04 2.63488233e+04 2.57343842e+04 2.51393827e+04 2.45630092e+04 + 2.40044967e+04 2.34631182e+04 2.29381839e+04 2.24290391e+04 2.19350619e+04 + 2.14556614e+04 2.09902755e+04 2.05383695e+04 2.00994344e+04 1.96729855e+04 + 1.92585606e+04 1.88557194e+04 1.84640414e+04 1.80831257e+04 1.77125894e+04 + 1.73520664e+04 1.70012072e+04 1.66596774e+04 1.63271571e+04 1.60033402e+04 + 1.56879336e+04 1.53806565e+04 1.50812401e+04 1.47894263e+04 1.45049679e+04 + 1.42276276e+04 1.39571778e+04 1.36933997e+04 1.34360835e+04 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b/potentials/FeCH_BOP_II.poly new file mode 100644 index 0000000000..ed0b771887 --- /dev/null +++ b/potentials/FeCH_BOP_II.poly @@ -0,0 +1,33618 @@ +# DATE 2018-12-18 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov CITATION: X. W. Zhou, +# M. E. Foster, J. A. Ronevich, and C. W San Marchi, J. Comp. Chem., 41, 1299 (2020). +# M. Muller, P. Erhart, and K. Albe, J. Phys.: Condens. Matter, 19, 326220 (2007). +# D. W. Brenner, Phys. Rev. B, 42, 9458 (1990). N. Juslin et al, J. Appl. Phys., +# 98, 123520 (2005). P. Kuopanportti et al, Comp. Mater. Sci., 111, 525 (2016). +# K. O. E. Hendriksson, C. Bjorkas, and K. Nordlund, J. Phys.: Condens. Matter, +# 25, 445401 (2013). + 3 3 + 26. 5.58500000e+01 Fe + 6. 1.20100000e+01 C + 1. 1.01000000e+00 H + 2000 2000 4000 2.00000000e+02 + 3.35000000e+00 1.00000000e+00 + 2.00000000e+00 1.00000000e+00 + 1.70000000e+00 1.00000000e+00 + 2.80000000e+00 1.00000000e+00 + 2.69660000e+00 1.00000000e+00 + 1.80000000e+00 1.00000000e+00 + 9.05461601e+06 5.36400429e+06 2.63461103e+06 1.72573643e+06 1.27196396e+06 + 1.00021130e+06 8.19451798e+05 6.90674672e+05 5.94375068e+05 5.19717409e+05 + 4.60200739e+05 4.11688423e+05 3.71423001e+05 3.37495720e+05 3.08543417e+05 + 2.83566642e+05 2.61815992e+05 2.42718557e+05 2.25828890e+05 2.10795455e+05 + 1.97337145e+05 1.85226505e+05 1.74277539e+05 1.64336688e+05 1.55276068e+05 + 1.46988336e+05 1.39382733e+05 1.32382007e+05 1.25920006e+05 1.19939754e+05 + 1.14391924e+05 1.09233599e+05 1.04427270e+05 9.99400149e+04 9.57428218e+04 + 9.18100283e+04 8.81188552e+04 8.46490156e+04 8.13823855e+04 7.83027252e+04 + 7.53954428e+04 7.26473922e+04 7.00467000e+04 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b/potentials/TlBr_msw.poly new file mode 100644 index 0000000000..451d72ef3d --- /dev/null +++ b/potentials/TlBr_msw.poly @@ -0,0 +1,8014 @@ +### DATA: 2015-04-30 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Foster, Jones, Yang, Fan, and Doty, J. Mater. Sci. 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-6.66666667e+03 -7.77777778e+03 -8.88888889e+03 -1.00000000e+04 diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp index 8db4d63d4c..7d4eb06d3c 100644 --- a/src/MANYBODY/pair_polymorphic.cpp +++ b/src/MANYBODY/pair_polymorphic.cpp @@ -46,6 +46,7 @@ PairPolymorphic::PairPolymorphic(LAMMPS *lmp) : Pair(lmp) nelements = 0; elements = NULL; + match = NULL; pairParameters = NULL; tripletParameters = NULL; elem2param = NULL; @@ -168,7 +169,7 @@ void PairPolymorphic::compute(int eflag, int vflag) firstneighW1 = new int[neighsize]; } - if (eta) { + if (eta == 1) { iparam_ii = elem2param[itype][itype]; PairParameters & p = pairParameters[iparam_ii]; emb = (p.F)->get_vmax(); @@ -193,7 +194,7 @@ void PairPolymorphic::compute(int eflag, int vflag) PairParameters & p = pairParameters[iparam_ij]; // do not include the neighbor if get_vmax() <= epsilon because the function is near zero - if (eta) { + if (eta == 1) { if (emb > epsilon) { iparam_jj = elem2param[jtype][jtype]; PairParameters & q = pairParameters[iparam_jj]; @@ -255,7 +256,7 @@ void PairPolymorphic::compute(int eflag, int vflag) evdwl,0.0,fpair,delx,dely,delz); } - if (eta) { + if (eta == 1) { if (emb > epsilon) { @@ -356,7 +357,7 @@ void PairPolymorphic::compute(int eflag, int vflag) PairParameters & q = pairParameters[iparam_ik]; (q.W)->value(r2,wfac,1,fpair,0); - (q.P)->value(r1-(p.xi)*r2,pfac,1,fpair,0); + (trip.P)->value(r1-(p.xi)*r2,pfac,1,fpair,0); (trip.G)->value(costheta,gfac,1,fpair,0); zeta_ij += wfac*pfac*gfac; @@ -397,7 +398,7 @@ void PairPolymorphic::compute(int eflag, int vflag) iparam_ik = elem2param[itype][ktype]; PairParameters & q = pairParameters[iparam_ik]; - attractive(&q,&trip,prefactor,r1,r2,delr1,delr2,fi,fj,fk); + attractive(&p,&q,&trip,prefactor,r1,r2,delr1,delr2,fi,fj,fk); f[i][0] += fi[0]; f[i][1] += fi[1]; @@ -586,7 +587,7 @@ void PairPolymorphic::read_file(char *file) error->all(FLERR,"Incorrect number of elements in potential file"); match = new int[nelements]; ptr = strtok(NULL," \t\n\r\f"); // 1st line, 2nd token - eta = (atoi(ptr)>0) ? true:false; + eta = atoi(ptr); // map the elements in the potential file to LAMMPS atom types for (int i = 0; i < nelements; i++) { @@ -654,17 +655,9 @@ void PairPolymorphic::read_file(char *file) p.cut = atof(ptr); p.cutsq = p.cut*p.cut; ptr = strtok(NULL," \t\n\r\f"); // 2nd token - p.xi = (atoi(ptr)>0) ? true:false; + p.xi = atof(ptr); } - // set cutmax to max of all params - cutmax = 0.0; - for (int i = 0; i < npair; i++) { - PairParameters & p = pairParameters[i]; - if (p.cut > cutmax) cutmax = p.cut; - } - cutmaxsq = cutmax*cutmax; - // start reading tabular functions double * singletable = new double[nr]; for (int i = 0; i < npair; i++) { // U @@ -694,14 +687,53 @@ void PairPolymorphic::read_file(char *file) p.W = new tabularFunction(nr,0.0,p.cut); (p.W)->set_values(nr,0.0,p.cut,singletable,epsilon); } - for (int i = 0; i < npair; i++) { // P + + cutmax = 0.0; + for (int i = 0; i < npair; i++) { PairParameters & p = pairParameters[i]; - if (comm->me == 0) { - grab(fp,nr,singletable); + if (p.cut > cutmax) cutmax = p.cut; + } + cutmaxsq = cutmax*cutmax; + + if (eta != 3) { + for (int j = 0; j < nelements; j++) { // P + if (comm->me == 0) { + grab(fp,nr,singletable); + } + MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); + for (int i = 0; i < nelements; i++) { + TripletParameters & p = tripletParameters[i*nelements*nelements+j*nelements+j]; + p.P = new tabularFunction(nr,-cutmax,cutmax); + (p.P)->set_values(nr,-cutmax,cutmax,singletable,epsilon); + } + } + for (int j = 0; j < nelements-1; j++) { // P + for (int k = j+1; k < nelements; k++) { + if (comm->me == 0) { + grab(fp,nr,singletable); + } + MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); + for (int i = 0; i < nelements; i++) { + TripletParameters & p = tripletParameters[i*nelements*nelements+j*nelements+k]; + p.P = new tabularFunction(nr,-cutmax,cutmax); + (p.P)->set_values(nr,-cutmax,cutmax,singletable,epsilon); + TripletParameters & q = tripletParameters[i*nelements*nelements+k*nelements+j]; + q.P = new tabularFunction(nr,-cutmax,cutmax); + (q.P)->set_values(nr,-cutmax,cutmax,singletable,epsilon); + } + } + } + } + if (eta == 3) { + for (int i = 0; i < ntriple; i++) { // P + TripletParameters & p = tripletParameters[i]; + if (comm->me == 0) { + grab(fp,nr,singletable); + } + MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); + p.P = new tabularFunction(nr,-cutmax,cutmax); + (p.P)->set_values(nr,-cutmax,cutmax,singletable,epsilon); } - MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); - p.P = new tabularFunction(nr,-cutmax,cutmax); - (p.P)->set_values(nr,-cutmax,cutmax,singletable,epsilon); } delete[] singletable; singletable = new double[ng]; @@ -730,6 +762,22 @@ void PairPolymorphic::read_file(char *file) fclose(fp); } + // recalculate cutoffs of all params + for (int i = 0; i < npair; i++) { + PairParameters & p = pairParameters[i]; + p.cut = (p.U)->get_xmax(); + if (p.cut < (p.V)->get_xmax()) p.cut = (p.V)->get_xmax(); + if (p.cut < (p.W)->get_xmax()) p.cut = (p.W)->get_xmax(); + p.cutsq = p.cut*p.cut; + } + + // set cutmax to max of all params + cutmax = 0.0; + for (int i = 0; i < npair; i++) { + PairParameters & p = pairParameters[i]; + if (cutmax < p.cut) cutmax = p.cut; + } + cutmaxsq = cutmax*cutmax; } /* ---------------------------------------------------------------------- */ @@ -771,15 +819,16 @@ void PairPolymorphic::setup_params() // for debugging, call write_tables() to check the tabular functions // if (comm->me == 0) { // write_tables(51); -// errorX->all(FLERR,"Test potential tables"); // } +// error->all(FLERR,"Test potential tables"); } /* ---------------------------------------------------------------------- attractive term ------------------------------------------------------------------------- */ -void PairPolymorphic::attractive(PairParameters *p, TripletParameters *trip, +void PairPolymorphic::attractive(PairParameters *p, PairParameters *q, + TripletParameters *trip, double prefactor, double rij, double rik, double *delrij, double *delrik, double *fi, double *fj, double *fk) @@ -793,7 +842,7 @@ void PairPolymorphic::attractive(PairParameters *p, TripletParameters *trip, rikinv = 1.0/rik; vec3_scale(rikinv,delrik,rik_hat); - ters_zetaterm_d(prefactor,rij_hat,rij,rik_hat,rik,fi,fj,fk,p,trip); + ters_zetaterm_d(prefactor,rij_hat,rij,rik_hat,rik,fi,fj,fk,p,q,trip); } /* ---------------------------------------------------------------------- */ @@ -802,46 +851,39 @@ void PairPolymorphic::ters_zetaterm_d(double prefactor, double *rij_hat, double rij, double *rik_hat, double rik, double *dri, double *drj, double *drk, - PairParameters *p, TripletParameters *trip) + PairParameters *p, PairParameters *q, + TripletParameters *trip) { double gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta; double dcosdri[3],dcosdrj[3],dcosdrk[3]; cos_theta = vec3_dot(rij_hat,rik_hat); - (p->W)->value(rik,fc,1,dfc,1); - (p->P)->value(rij-(p->xi)*rik,ex_delr,1,ex_delr_d,1); + (q->W)->value(rik,fc,1,dfc,1); + (trip->P)->value(rij-(p->xi)*rik,ex_delr,1,ex_delr_d,1); (trip->G)->value(cos_theta,gijk,1,gijk_d,1); costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk); // compute the derivative wrt Ri - // dri = -dfc*gijk*ex_delr*rik_hat; - // dri += fc*gijk_d*ex_delr*dcosdri; - // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat); vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri); vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri); - vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,dri,dri); + vec3_scaleadd(fc*gijk*ex_delr_d*(p->xi),rik_hat,dri,dri); vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,dri); vec3_scale(prefactor,dri,dri); // compute the derivative wrt Rj - // drj = fc*gijk_d*ex_delr*dcosdrj; - // drj += fc*gijk*ex_delr_d*rij_hat; vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj); vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,drj); vec3_scale(prefactor,drj,drj); // compute the derivative wrt Rk - // drk = dfc*gijk*ex_delr*rik_hat; - // drk += fc*gijk_d*ex_delr*dcosdrk; - // drk += -fc*gijk*ex_delr_d*rik_hat; vec3_scale(dfc*gijk*ex_delr,rik_hat,drk); vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk); - vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,drk); + vec3_scaleadd(-fc*gijk*ex_delr_d*(p->xi),rik_hat,drk,drk); vec3_scale(prefactor,drk,drk); } @@ -919,26 +961,29 @@ void PairPolymorphic::write_tables(int npts) } for (int i = 0; i < nelements; i++) { for (int j = 0; j < nelements; j++) { + for (int k = 0; k < nelements; k++) { strcpy(line,elements[i]); strcat(line,elements[j]); + strcat(line,elements[k]); strcat(line,"_P"); strcat(line,tag); fp = fopen(line, "w"); - int iparam_ij = elem2param[i][j]; - PairParameters & pair = pairParameters[iparam_ij]; + int iparam_ij = elem3param[i][j][k]; + TripletParameters & pair = tripletParameters[iparam_ij]; xmin = (pair.P)->get_xmin(); xmax = (pair.P)->get_xmax(); double xl = xmax - xmin; xmin = xmin - 0.5*xl; xmax = xmax + 0.5*xl; - for (int k = 0; k < npts; k++) { - x = xmin + (xmax-xmin) * k / (npts-1); + for (int n = 0; n < npts; n++) { + x = xmin + (xmax-xmin) * n / (npts-1); (pair.P)->value(x, pf, 1, pfp, 1); fprintf(fp,"%12.4f %12.4f %12.4f \n",x,pf,pfp); } fclose(fp); } } + } for (int i = 0; i < nelements; i++) { for (int j = 0; j < nelements; j++) { for (int k = 0; k < nelements; k++) { diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h index e7c3cd0d26..744e7b402c 100644 --- a/src/MANYBODY/pair_polymorphic.h +++ b/src/MANYBODY/pair_polymorphic.h @@ -104,32 +104,59 @@ class PairPolymorphic : public Pair { } void set_values(int n, double x1, double x2, double * values, double epsilon) { - int i0; - i0 = n-1; + int shrink = 1; + int ilo,ihi; + double vlo,vhi; + ilo = 0; + ihi = n-1; + for (int i = 0; i < n; i++) { + if (fabs(values[i]) <= epsilon) { + ilo = i; + } else { + break; + } + } + for (int i = n-1; i >= 0; i--) { + if (fabs(values[i]) <= epsilon) { + ihi = i; + } else { + break; + } + } + if (ihi < ilo) ihi = ilo; + vlo = values[ilo]; + vhi = values[ilo]; + for (int i = ilo; i <= ihi; i++) { + if (vlo > values[i]) vlo = values[i]; + if (vhi < values[i]) vhi = values[i]; + } + // shrink (remove near zero points) reduces cutoff radius, and therefore computational cost // do not shrink when x2 < 1.1 (angular function) or x2 > 20.0 (non-radial function) - if (x2 >= 1.1 && x2 <= 20.0) { - for (int i = n-1; i >= 0; i--) { - if (fabs(values[i]) > epsilon) { - i0 = i; - break; - } - } + if (x2 < 1.1 || x2 > 20.0) { + shrink = 0; } // do not shrink when when list is abnormally small - if (i0 < 10/n) { - i0 = n-1; - } else if (i0 < n-1) { - values[i0] = 0.0; - i0 = i0 + 1; - values[i0] = 0.0; + if (ihi - ilo < 50) { + shrink = 0; } - xmin = x1; - xmax = x1 + (x2-x1)/(n -1)*i0; +// shrink if it is a constant + if (vhi - vlo <= epsilon) { +// shrink = 1; + } + + if (shrink == 0) { + ilo = 0; + ihi = n-1; + } + xmin = x1 + (x2-x1)/(n -1)*ilo; + xmax = xmin + (x2-x1)/(n -1)*(ihi-ilo); xmaxsq = xmax*xmax; - n = i0+1; + n = ihi - ilo + 1; resize(n); - memcpy(ys,values,n*sizeof(double)); + for (int i = ilo; i <= ihi; i++) { + ys[i-ilo] = values[i]; + } initialize(); } void value(double x, double &y, int ny, double &y1, int ny1) @@ -228,32 +255,32 @@ class PairPolymorphic : public Pair { struct PairParameters { double cut; double cutsq; - bool xi; // "indicator" + double xi; class tabularFunction * U; class tabularFunction * V; class tabularFunction * W; - class tabularFunction * P; class tabularFunction * F; PairParameters() { cut = 0.0; cutsq = 0.0; - xi = true; + xi = 1.0; U = NULL; V = NULL; W = NULL; - P = NULL; F = NULL; }; }; struct TripletParameters { + class tabularFunction * P; class tabularFunction * G; TripletParameters() { + P = NULL; G = NULL; }; }; double epsilon; - bool eta; // global indicator + int eta; int nx,nr,ng; // table sizes double maxX; @@ -283,11 +310,13 @@ class PairPolymorphic : public Pair { void setup_params(); void write_tables(int); - void attractive(PairParameters *, TripletParameters *, double, double, - double, double *, double *, double *, double *, double *); + void attractive(PairParameters *, PairParameters *, TripletParameters *, + double, double, double, double *, double *, double *, + double *, double *); void ters_zetaterm_d(double, double *, double, double *, double, double *, - double *, double *, PairParameters *, TripletParameters *); + double *, double *, PairParameters *, PairParameters *, + TripletParameters *); void costheta_d(double *, double, double *, double, double *, double *, double *); -- GitLab From 45aa6bd3b831d2c090ed33735593531638fd397c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 15 Apr 2020 14:22:29 -0400 Subject: [PATCH 131/235] add @giacomofiorin as code owner for USER-COLVARS.cmake --- .github/CODEOWNERS | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index a4fc5b7b4f..a2ab1d4407 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -119,6 +119,7 @@ tools/emacs/* @HaoZeke # cmake cmake/* @junghans @rbberger +cmake/Modules/Packages/USER-COLVARS.cmake @junghans @rbberger @giacomofiorin # python python/* @rbberger -- GitLab From adf9602ae3b6f81c4fbf87696a318e128772cd2f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 15 Apr 2020 14:26:37 -0400 Subject: [PATCH 132/235] whitespace fix --- src/KOKKOS/min_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp index 30b362dc51..e5f22411f6 100644 --- a/src/KOKKOS/min_kokkos.cpp +++ b/src/KOKKOS/min_kokkos.cpp @@ -636,7 +636,7 @@ double MinKokkos::fnorm_inf() double MinKokkos::fnorm_max() { - + double local_norm_max = 0.0; { // local variables for lambda capture -- GitLab From c5f6b5c6873795d742d637cf6cd6eabfe8b5fe05 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 15 Apr 2020 14:29:37 -0400 Subject: [PATCH 133/235] one more whitespace fix --- src/fix_restrain.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index a6793a36be..f1032c1bc1 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -382,11 +382,11 @@ void FixRestrain::restrain_lbound(int m) rk = k * dr; // force & energy - + if (dr < 0) { if (r > 0.0) fbond = -2.0*rk/r; else fbond = 0.0; - + elbound += rk*dr; energy += rk*dr; } else { -- GitLab From ca64c461ff03801bce2c5184bae79ca17509db71 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 16 Apr 2020 08:19:50 -0600 Subject: [PATCH 134/235] Remove unnecessary error check in USER-DPD fix rx --- src/USER-DPD/fix_rx.cpp | 4 ---- 1 file changed, 4 deletions(-) diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 46fb17cbfd..6367b32e9d 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -256,10 +256,6 @@ void FixRX::post_constructor() int nUniqueSpecies = 0; bool match; - for (int i = 0; i < modify->nfix; i++) - if (utils::strmatch(modify->fix[i]->style,"^property/atom") == 0) - error->all(FLERR,"fix rx cannot be combined with fix property/atom"); - char **tmpspecies = new char*[maxspecies]; int tmpmaxstrlen = 0; for(int jj=0; jj < maxspecies; jj++) -- GitLab From ba8d043c7e7fc5babed707ae5271cca03fd2ff00 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 16 Apr 2020 09:06:08 -0600 Subject: [PATCH 135/235] Update Kokkos library in LAMMPS to v3.1 --- lib/kokkos/BUILD.md | 39 +- lib/kokkos/CHANGELOG.md | 58 +- lib/kokkos/CMakeLists.txt | 61 +- lib/kokkos/Copyright.txt | 8 +- lib/kokkos/Makefile.kokkos | 193 +- lib/kokkos/Makefile.targets | 24 +- lib/kokkos/README.md | 80 +- lib/kokkos/algorithms/src/Kokkos_Random.hpp | 733 +--- lib/kokkos/algorithms/src/Kokkos_Sort.hpp | 18 +- .../algorithms/unit_tests/CMakeLists.txt | 30 +- lib/kokkos/algorithms/unit_tests/Makefile | 2 +- lib/kokkos/algorithms/unit_tests/TestCuda.cpp | 8 +- lib/kokkos/algorithms/unit_tests/TestHIP.cpp | 83 + .../algorithms/unit_tests/TestOpenMP.cpp | 24 +- .../unit_tests/TestOpenMP_Random.cpp | 77 + .../unit_tests/TestOpenMP_Sort1D.cpp | 65 + .../unit_tests/TestOpenMP_Sort3D.cpp | 65 + .../unit_tests/TestOpenMP_SortDynamicView.cpp | 65 + .../algorithms/unit_tests/TestRandom.hpp | 2 +- lib/kokkos/algorithms/unit_tests/TestSort.hpp | 39 +- lib/kokkos/appveyor.yml | 10 + lib/kokkos/benchmarks/gups/gups-kokkos.cc | 2 +- lib/kokkos/benchmarks/stream/stream-kokkos.cc | 2 +- lib/kokkos/cm_generate_makefile.bash | 339 -- lib/kokkos/cmake/Dependencies.cmake | 1 - lib/kokkos/cmake/KokkosConfigCommon.cmake.in | 3 + lib/kokkos/cmake/KokkosCore_config.h.in | 9 + .../cmake/KokkosTrilinosConfig.cmake.in | 17 + lib/kokkos/cmake/Modules/FindTPLCUDA.cmake | 6 +- lib/kokkos/cmake/Modules/FindTPLPTHREAD.cmake | 21 +- lib/kokkos/cmake/README.md | 11 +- lib/kokkos/cmake/compile_tests/clang_omp.cpp | 2 +- lib/kokkos/cmake/compile_tests/pthread.cpp | 4 + lib/kokkos/cmake/fake_tribits.cmake | 39 +- lib/kokkos/cmake/kokkos_arch.cmake | 224 +- lib/kokkos/cmake/kokkos_check_env.cmake | 12 + lib/kokkos/cmake/kokkos_compiler_id.cmake | 26 +- lib/kokkos/cmake/kokkos_corner_cases.cmake | 28 +- lib/kokkos/cmake/kokkos_enable_devices.cmake | 37 + lib/kokkos/cmake/kokkos_enable_options.cmake | 30 +- lib/kokkos/cmake/kokkos_functions.cmake | 247 +- lib/kokkos/cmake/kokkos_install.cmake | 9 +- lib/kokkos/cmake/kokkos_test_cxx_std.cmake | 15 +- lib/kokkos/cmake/kokkos_tpls.cmake | 4 + lib/kokkos/cmake/kokkos_tribits.cmake | 93 +- lib/kokkos/cmake/msvc.cmake | 11 + lib/kokkos/cmake/tpls/FindTPLCUSPARSE.cmake | 14 +- lib/kokkos/config/test_all_sandia | 55 +- .../performance_tests/CMakeLists.txt | 32 +- lib/kokkos/containers/src/Kokkos_Bitset.hpp | 10 +- lib/kokkos/containers/src/Kokkos_DualView.hpp | 140 +- .../containers/src/Kokkos_DynRankView.hpp | 29 +- .../containers/src/Kokkos_DynamicView.hpp | 24 +- .../containers/src/Kokkos_ErrorReporter.hpp | 2 +- .../containers/src/Kokkos_OffsetView.hpp | 45 +- .../containers/src/Kokkos_ScatterView.hpp | 122 +- .../containers/src/Kokkos_StaticCrsGraph.hpp | 16 +- .../containers/src/Kokkos_UnorderedMap.hpp | 36 +- lib/kokkos/containers/src/Kokkos_Vector.hpp | 4 +- .../src/impl/Kokkos_Bitset_impl.hpp | 3 +- .../impl/Kokkos_StaticCrsGraph_factory.hpp | 16 +- .../src/impl/Kokkos_UnorderedMap_impl.hpp | 31 +- .../containers/unit_tests/CMakeLists.txt | 44 +- lib/kokkos/containers/unit_tests/Makefile | 79 +- .../containers/unit_tests/TestBitset.hpp | 4 +- .../{cuda => }/TestCuda_Category.hpp | 0 .../containers/unit_tests/TestDualView.hpp | 214 +- .../containers/unit_tests/TestDynViewAPI.hpp | 42 +- .../unit_tests/TestDynViewAPI_generic.hpp | 3 + .../unit_tests/TestDynViewAPI_rank12345.hpp | 3 + .../containers/unit_tests/TestDynamicView.hpp | 12 - .../unit_tests/TestErrorReporter.hpp | 14 +- ...ROCm_Category.hpp => TestHIP_Category.hpp} | 8 +- .../unit_tests/{hpx => }/TestHPX_Category.hpp | 0 .../containers/unit_tests/TestOffsetView.hpp | 23 +- .../{openmp => }/TestOpenMP_Category.hpp | 0 .../containers/unit_tests/TestScatterView.hpp | 130 +- .../{serial => }/TestSerial_Category.hpp | 0 .../{threads => }/TestThreads_Category.hpp | 0 .../unit_tests/TestUnorderedMap.hpp | 22 + .../cuda/TestCuda_DynRankViewAPI_rank67.cpp | 47 - .../unit_tests/cuda/TestCuda_ScatterView.cpp | 47 - .../cuda/TestCuda_StaticCrsGraph.cpp | 47 - .../unit_tests/cuda/TestCuda_UnorderedMap.cpp | 47 - .../cuda/TestCuda_ViewCtorPropEmbeddedDim.cpp | 47 - .../hpx/TestHPX_DynRankViewAPI_generic.cpp | 47 - .../hpx/TestHPX_DynRankViewAPI_rank12345.cpp | 47 - .../hpx/TestHPX_DynRankViewAPI_rank67.cpp | 47 - .../unit_tests/hpx/TestHPX_DynamicView.cpp | 47 - .../unit_tests/hpx/TestHPX_ErrorReporter.cpp | 47 - .../unit_tests/hpx/TestHPX_OffsetView.cpp | 47 - .../unit_tests/hpx/TestHPX_ScatterView.cpp | 47 - .../unit_tests/hpx/TestHPX_StaticCrsGraph.cpp | 47 - .../unit_tests/hpx/TestHPX_UnorderedMap.cpp | 47 - 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.../unit_test/cuda/TestCuda_ViewAPI_e.cpp | 1 + .../default/TestDefaultDeviceType_d.cpp | 2 +- .../TestHIPHostPinned_Category.hpp} | 9 +- .../TestHIPHostPinned_SharedAlloc.cpp} | 9 +- .../TestHIPHostPinned_ViewAPI_a.cpp} | 2 +- .../TestHIPHostPinned_ViewAPI_b.cpp} | 2 +- .../TestHIPHostPinned_ViewAPI_c.cpp} | 2 +- .../TestHIPHostPinned_ViewAPI_d.cpp} | 2 +- .../TestHIPHostPinned_ViewAPI_e.cpp} | 2 +- .../hip/TestHIPHostPinned_ViewCopy.cpp} | 5 +- .../hip/TestHIPHostPinned_ViewMapping_a.cpp} | 5 +- .../hip/TestHIPHostPinned_ViewMapping_b.cpp} | 5 +- .../TestHIPHostPinned_ViewMapping_subview.cpp | 46 + ...estHIP_AtomicOperations_complexdouble.cpp} | 2 +- ...TestHIP_AtomicOperations_complexfloat.cpp} | 2 +- .../TestHIP_AtomicOperations_double.cpp} | 2 +- .../TestHIP_AtomicOperations_float.cpp} | 2 +- .../TestHIP_AtomicOperations_int.cpp} | 2 +- .../TestHIP_AtomicOperations_longint.cpp} | 2 +- .../TestHIP_AtomicOperations_longlongint.cpp} | 2 +- 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.../core/unit_test/hip/TestHIP_Reducers_b.cpp | 46 + .../core/unit_test/hip/TestHIP_Reducers_c.cpp | 46 + .../core/unit_test/hip/TestHIP_Reducers_d.cpp | 46 + .../core/unit_test/hip/TestHIP_Reductions.cpp | 47 + .../core/unit_test/hip/TestHIP_Scan.cpp | 47 + .../TestHIP_ScanUnit.cpp} | 106 +- .../TestHIP_SharedAlloc.cpp} | 10 +- .../core/unit_test/hip/TestHIP_Spaces.cpp | 233 ++ .../core/unit_test/hip/TestHIP_SubView_a.cpp | 102 + .../TestHIP_SubView_b.cpp} | 27 +- .../TestHIP_SubView_c01.cpp} | 9 +- .../unit_test/hip/TestHIP_SubView_c02.cpp | 55 + .../unit_test/hip/TestHIP_SubView_c03.cpp | 55 + .../TestHIP_SubView_c04.cpp} | 9 +- .../unit_test/hip/TestHIP_SubView_c05.cpp | 55 + .../unit_test/hip/TestHIP_SubView_c06.cpp | 55 + .../TestHIP_SubView_c07.cpp} | 9 +- .../unit_test/hip/TestHIP_SubView_c08.cpp | 55 + .../unit_test/hip/TestHIP_SubView_c09.cpp | 55 + .../unit_test/hip/TestHIP_SubView_c10.cpp | 54 + .../unit_test/hip/TestHIP_SubView_c11.cpp | 55 + .../unit_test/hip/TestHIP_SubView_c12.cpp | 55 + .../TestHIP_SubView_c13.cpp} | 9 +- .../core/unit_test/hip/TestHIP_ViewAPI_c.cpp | 46 + .../core/unit_test/hip/TestHIP_ViewAPI_d.cpp | 46 + .../unit_test/hip/TestHIP_ViewMapping_a.cpp | 46 + .../unit_test/hip/TestHIP_ViewMapping_b.cpp | 46 + .../hip/TestHIP_ViewMapping_subview.cpp | 46 + .../unit_test/hip/TestHIP_ViewOfClass.cpp | 46 + .../core/unit_test/hip/TestHIP_ViewResize.cpp | 46 + .../core/unit_test/hip/TestHIP_View_64bit.cpp | 46 + .../unit_test/hpx/TestHPX_Concepts.cpp} | 3 +- .../hpx/TestHPX_RangePolicyRequire.cpp} | 2 +- .../unit_test/hpx/TestHPX_TeamScratch.cpp | 2 - .../incremental/Test01_execspace.hpp | 111 + .../incremental/Test02_atomic_host.hpp | 97 + .../Test03a_MemorySpace_malloc.hpp | 80 + .../incremental/Test03b_MemorySpace_free.hpp | 83 + .../Test04_ParallelFor_RangePolicy.hpp | 169 + .../Test05_ParallelReduce_RangePolicy.hpp | 154 + .../Test06_ParallelFor_MDRangePolicy.hpp | 263 ++ .../incremental/Test08_deep_copy.hpp | 207 ++ .../incremental/Test10_HierarchicalBasics.hpp | 101 + .../Test11a_ParallelFor_TeamThreadRange.hpp | 99 + .../Test11b_ParallelFor_TeamVectorRange.hpp | 99 + .../Test11c_ParallelFor_ThreadVectorRange.hpp | 105 + .../incremental/Test12a_ThreadScratch.hpp | 125 + .../incremental/Test12b_TeamScratch.hpp | 113 + .../Test13a_ParallelRed_TeamThreadRange.hpp | 105 + .../Test13b_ParallelRed_TeamVectorRange.hpp} | 93 +- .../Test13c_ParallelRed_ThreadVectorRange.hpp | 112 + .../unit_test/openmp/TestOpenMP_Concepts.cpp} | 3 +- .../unit_test/openmp/TestOpenMP_Other.cpp | 2 +- .../openmp/TestOpenMP_RangePolicyRequire.cpp} | 2 +- .../core/unit_test/openmp/TestOpenMP_Team.cpp | 32 +- .../openmp/TestOpenMP_TeamScratch.cpp | 2 - .../TestOpenMPTarget_Concepts.cpp | 46 + .../openmptarget/TestOpenMPTarget_Crs.cpp | 0 .../TestOpenMPTarget_FunctorAnalysis.cpp | 0 .../TestOpenMPTarget_LocalDeepCopy.cpp | 0 .../TestOpenMPTarget_RangePolicyRequire.cpp | 0 ...TestOpenMPTarget_Reductions_DeviceView.cpp | 0 .../TestOpenMPTarget_SharedAlloc.cpp | 2 +- .../TestOpenMPTarget_SubView_a.cpp | 24 +- .../TestOpenMPTarget_SubView_b.cpp | 4 +- .../TestOpenMPTarget_SubView_c01.cpp | 2 +- .../TestOpenMPTarget_SubView_c02.cpp | 2 +- .../TestOpenMPTarget_SubView_c03.cpp | 2 +- .../TestOpenMPTarget_SubView_c04.cpp | 2 +- .../TestOpenMPTarget_SubView_c05.cpp | 2 +- .../TestOpenMPTarget_SubView_c06.cpp | 2 +- .../TestOpenMPTarget_SubView_c07.cpp | 2 +- .../TestOpenMPTarget_SubView_c08.cpp | 2 +- .../TestOpenMPTarget_SubView_c09.cpp | 2 +- .../TestOpenMPTarget_SubView_c10.cpp | 2 +- .../TestOpenMPTarget_SubView_c11.cpp | 2 +- .../TestOpenMPTarget_SubView_c12.cpp | 2 +- .../TestOpenMPTarget_SubView_c13.cpp | 0 .../openmptarget/TestOpenMPTarget_Team.cpp | 4 +- .../TestOpenMPTarget_TeamReductionScan.cpp | 6 +- .../TestOpenMPTarget_TeamScratch.cpp | 10 +- .../TestOpenMPTarget_TeamTeamSize.cpp | 0 .../TestOpenMPTarget_TeamVectorRange.cpp | 0 .../TestOpenMPTarget_UniqueToken.cpp | 0 ...penMPTarget_ViewLayoutStrideAssignment.cpp | 0 .../TestOpenMPTarget_ViewResize.cpp | 0 .../TestOpenMPTarget_View_64bit.cpp | 0 .../TestOpenMPTarget_WorkGraph.cpp | 0 .../qthreads/TestQthreads_Atomics.cpp | 209 -- .../qthreads/TestQthreads_Complex.cpp | 2 - .../unit_test/qthreads/TestQthreads_Other.cpp | 196 - .../qthreads/TestQthreads_Reductions.cpp | 157 - .../qthreads/TestQthreads_SubView_c05.cpp | 55 - .../qthreads/TestQthreads_SubView_c06.cpp | 55 - .../qthreads/TestQthreads_SubView_c08.cpp | 55 - .../qthreads/TestQthreads_SubView_c09.cpp | 55 - .../qthreads/TestQthreads_SubView_c11.cpp | 55 - .../qthreads/TestQthreads_SubView_c12.cpp | 55 - .../qthreads/TestQthreads_SubView_c13.cpp | 55 - .../qthreads/TestQthreads_SubView_c_all.cpp | 13 - .../unit_test/qthreads/TestQthreads_Team.cpp | 136 - .../qthreads/TestQthreads_ViewAPI_a.cpp | 56 - .../unit_test/serial/TestSerial_Concepts.cpp} | 3 +- .../serial/TestSerial_RangePolicyRequire.cpp} | 2 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deletions(-) create mode 100644 lib/kokkos/algorithms/unit_tests/TestHIP.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestOpenMP_Random.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestOpenMP_Sort1D.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestOpenMP_Sort3D.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestOpenMP_SortDynamicView.cpp create mode 100644 lib/kokkos/appveyor.yml delete mode 100755 lib/kokkos/cm_generate_makefile.bash create mode 100644 lib/kokkos/cmake/KokkosTrilinosConfig.cmake.in create mode 100644 lib/kokkos/cmake/kokkos_check_env.cmake create mode 100644 lib/kokkos/cmake/msvc.cmake rename lib/kokkos/containers/unit_tests/{cuda => }/TestCuda_Category.hpp (100%) rename lib/kokkos/containers/unit_tests/{rocm/TestROCm_Category.hpp => TestHIP_Category.hpp} (93%) rename lib/kokkos/containers/unit_tests/{hpx => }/TestHPX_Category.hpp (100%) rename lib/kokkos/containers/unit_tests/{openmp => }/TestOpenMP_Category.hpp (100%) rename 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lib/kokkos/core/unit_test/config/results/Power8_Qthreads_KokkosCore_config.h delete mode 100644 lib/kokkos/core/unit_test/config/results/Power9_Qthreads_KokkosCore_config.h delete mode 100644 lib/kokkos/core/unit_test/config/results/SKX_Qthreads_KokkosCore_config.h delete mode 100644 lib/kokkos/core/unit_test/config/results/SNB_Qthreads_KokkosCore_config.h delete mode 100644 lib/kokkos/core/unit_test/config/results/WSM_Qthreads_KokkosCore_config.h rename lib/kokkos/{containers/unit_tests/cuda/TestCuda_BitSet.cpp => core/unit_test/cuda/TestCuda_Concepts.cpp} (98%) rename lib/kokkos/{containers/unit_tests/cuda/TestCuda_OffsetView.cpp => core/unit_test/cuda/TestCuda_RangePolicyRequire.cpp} (98%) rename lib/kokkos/core/unit_test/{qthreads/TestQthreads_Category.hpp => hip/TestHIPHostPinned_Category.hpp} (91%) rename lib/kokkos/core/unit_test/{qthreads/TestQthreads_SubView_c10.cpp => hip/TestHIPHostPinned_SharedAlloc.cpp} (91%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_ViewAPI_a.cpp => hip/TestHIPHostPinned_ViewAPI_a.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_ViewAPI_b.cpp => hip/TestHIPHostPinned_ViewAPI_b.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_ViewAPI_c.cpp => hip/TestHIPHostPinned_ViewAPI_c.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_ViewAPI_d.cpp => hip/TestHIPHostPinned_ViewAPI_d.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_ViewAPI_e.cpp => hip/TestHIPHostPinned_ViewAPI_e.cpp} (97%) rename lib/kokkos/{containers/unit_tests/cuda/TestCuda_DynamicView.cpp => core/unit_test/hip/TestHIPHostPinned_ViewCopy.cpp} (96%) rename lib/kokkos/{containers/unit_tests/cuda/TestCuda_DynRankViewAPI_rank12345.cpp => core/unit_test/hip/TestHIPHostPinned_ViewMapping_a.cpp} (96%) rename lib/kokkos/{containers/unit_tests/cuda/TestCuda_DynRankViewAPI_generic.cpp => core/unit_test/hip/TestHIPHostPinned_ViewMapping_b.cpp} (96%) create mode 100644 lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewMapping_subview.cpp rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_AtomicOperations_complexdouble.cpp => hip/TestHIP_AtomicOperations_complexdouble.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_AtomicOperations_complexfloat.cpp => hip/TestHIP_AtomicOperations_complexfloat.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_AtomicOperations_double.cpp => hip/TestHIP_AtomicOperations_double.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_AtomicOperations_float.cpp => hip/TestHIP_AtomicOperations_float.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_AtomicOperations_int.cpp => hip/TestHIP_AtomicOperations_int.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_AtomicOperations_longint.cpp => hip/TestHIP_AtomicOperations_longint.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_AtomicOperations_longlongint.cpp => hip/TestHIP_AtomicOperations_longlongint.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_AtomicOperations_unsignedint.cpp => hip/TestHIP_AtomicOperations_unsignedint.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_AtomicOperations_unsignedlongint.cpp => hip/TestHIP_AtomicOperations_unsignedlongint.cpp} (97%) rename lib/kokkos/{containers/unit_tests/cuda/TestCuda_DualView.cpp => core/unit_test/hip/TestHIP_AtomicViews.cpp} (96%) create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_Atomics.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_Category.hpp rename lib/kokkos/{containers/unit_tests/cuda/TestCuda_Vector.cpp => core/unit_test/hip/TestHIP_Complex.cpp} (96%) create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_Concepts.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_Crs.cpp rename lib/kokkos/core/unit_test/{qthreads/TestQthreads_DeepCopyAlignment.cpp => hip/TestHIP_DeepCopyAlignment.cpp} (97%) rename lib/kokkos/{containers/unit_tests/cuda/TestCuda_ErrorReporter.cpp => core/unit_test/hip/TestHIP_FunctorAnalysis.cpp} (96%) create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_Init.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_InterOp_Init.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_LocalDeepCopy.cpp rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_MDRange_a.cpp => hip/TestHIP_MDRange_a.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_MDRange_b.cpp => hip/TestHIP_MDRange_b.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_MDRange_c.cpp => hip/TestHIP_MDRange_c.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_MDRange_d.cpp => hip/TestHIP_MDRange_d.cpp} (97%) rename lib/kokkos/core/unit_test/{qthreads/TestQqthreads_MDRange_e.cpp => hip/TestHIP_MDRange_e.cpp} (97%) rename lib/kokkos/{containers/unit_tests/hpx/TestHPX_Vector.cpp => core/unit_test/hip/TestHIP_RangePolicy.cpp} (96%) create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_RangePolicyRequire.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_Reducers_a.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_Reducers_b.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_Reducers_c.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_Reducers_d.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_Reductions.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_Scan.cpp rename lib/kokkos/core/unit_test/{qthreads/TestQthreads_SubView_a.cpp => hip/TestHIP_ScanUnit.cpp} (56%) rename lib/kokkos/core/unit_test/{qthreads/TestQthreads_SubView_c03.cpp => hip/TestHIP_SharedAlloc.cpp} (90%) create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_Spaces.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_SubView_a.cpp rename lib/kokkos/core/unit_test/{qthreads/TestQthreads_SubView_b.cpp => hip/TestHIP_SubView_b.cpp} (71%) rename lib/kokkos/core/unit_test/{qthreads/TestQthreads_SubView_c07.cpp => hip/TestHIP_SubView_c01.cpp} (91%) create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_SubView_c02.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_SubView_c03.cpp rename lib/kokkos/core/unit_test/{qthreads/TestQthreads_SubView_c04.cpp => hip/TestHIP_SubView_c04.cpp} (91%) create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_SubView_c05.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_SubView_c06.cpp rename lib/kokkos/core/unit_test/{qthreads/TestQthreads_SubView_c01.cpp => hip/TestHIP_SubView_c07.cpp} (91%) create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_SubView_c08.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_SubView_c09.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_SubView_c10.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_SubView_c11.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_SubView_c12.cpp rename lib/kokkos/core/unit_test/{qthreads/TestQthreads_SubView_c02.cpp => hip/TestHIP_SubView_c13.cpp} (90%) create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_ViewAPI_c.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_ViewAPI_d.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_ViewMapping_a.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_ViewMapping_b.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_ViewMapping_subview.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_ViewOfClass.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_ViewResize.cpp create mode 100644 lib/kokkos/core/unit_test/hip/TestHIP_View_64bit.cpp rename lib/kokkos/{containers/unit_tests/hpx/TestHPX_BitSet.cpp => core/unit_test/hpx/TestHPX_Concepts.cpp} (98%) rename lib/kokkos/{containers/unit_tests/hpx/TestHPX_DualView.cpp => core/unit_test/hpx/TestHPX_RangePolicyRequire.cpp} (98%) create mode 100644 lib/kokkos/core/unit_test/incremental/Test01_execspace.hpp create mode 100644 lib/kokkos/core/unit_test/incremental/Test02_atomic_host.hpp create mode 100644 lib/kokkos/core/unit_test/incremental/Test03a_MemorySpace_malloc.hpp create mode 100644 lib/kokkos/core/unit_test/incremental/Test03b_MemorySpace_free.hpp create mode 100644 lib/kokkos/core/unit_test/incremental/Test04_ParallelFor_RangePolicy.hpp create mode 100644 lib/kokkos/core/unit_test/incremental/Test05_ParallelReduce_RangePolicy.hpp create mode 100644 lib/kokkos/core/unit_test/incremental/Test06_ParallelFor_MDRangePolicy.hpp create mode 100644 lib/kokkos/core/unit_test/incremental/Test08_deep_copy.hpp create mode 100644 lib/kokkos/core/unit_test/incremental/Test10_HierarchicalBasics.hpp create mode 100644 lib/kokkos/core/unit_test/incremental/Test11a_ParallelFor_TeamThreadRange.hpp create mode 100644 lib/kokkos/core/unit_test/incremental/Test11b_ParallelFor_TeamVectorRange.hpp create mode 100644 lib/kokkos/core/unit_test/incremental/Test11c_ParallelFor_ThreadVectorRange.hpp create mode 100644 lib/kokkos/core/unit_test/incremental/Test12a_ThreadScratch.hpp create mode 100644 lib/kokkos/core/unit_test/incremental/Test12b_TeamScratch.hpp create mode 100644 lib/kokkos/core/unit_test/incremental/Test13a_ParallelRed_TeamThreadRange.hpp rename lib/kokkos/core/unit_test/{qthreads/TestQthreads.hpp => incremental/Test13b_ParallelRed_TeamVectorRange.hpp} (57%) create mode 100644 lib/kokkos/core/unit_test/incremental/Test13c_ParallelRed_ThreadVectorRange.hpp rename lib/kokkos/{containers/unit_tests/openmp/TestOpenMP_BitSet.cpp => core/unit_test/openmp/TestOpenMP_Concepts.cpp} (98%) rename lib/kokkos/{containers/unit_tests/openmp/TestOpenMP_DualView.cpp => core/unit_test/openmp/TestOpenMP_RangePolicyRequire.cpp} (98%) create mode 100644 lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Concepts.cpp create mode 100644 lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Crs.cpp create mode 100644 lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_FunctorAnalysis.cpp create mode 100644 lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_LocalDeepCopy.cpp create mode 100644 lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_RangePolicyRequire.cpp create mode 100644 lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Reductions_DeviceView.cpp create mode 100644 lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c13.cpp create mode 100644 lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamTeamSize.cpp create mode 100644 lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamVectorRange.cpp create mode 100644 lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_UniqueToken.cpp create mode 100644 lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewLayoutStrideAssignment.cpp create mode 100644 lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewResize.cpp create mode 100644 lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_View_64bit.cpp create mode 100644 lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_WorkGraph.cpp delete mode 100644 lib/kokkos/core/unit_test/qthreads/TestQthreads_Atomics.cpp delete mode 100644 lib/kokkos/core/unit_test/qthreads/TestQthreads_Complex.cpp delete mode 100644 lib/kokkos/core/unit_test/qthreads/TestQthreads_Other.cpp delete mode 100644 lib/kokkos/core/unit_test/qthreads/TestQthreads_Reductions.cpp delete mode 100644 lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c05.cpp delete mode 100644 lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c06.cpp delete mode 100644 lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c08.cpp delete mode 100644 lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c09.cpp delete mode 100644 lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c11.cpp delete mode 100644 lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c12.cpp delete mode 100644 lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c13.cpp delete mode 100644 lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c_all.cpp delete mode 100644 lib/kokkos/core/unit_test/qthreads/TestQthreads_Team.cpp delete mode 100644 lib/kokkos/core/unit_test/qthreads/TestQthreads_ViewAPI_a.cpp rename lib/kokkos/{containers/unit_tests/serial/TestSerial_BitSet.cpp => core/unit_test/serial/TestSerial_Concepts.cpp} (98%) rename lib/kokkos/{containers/unit_tests/serial/TestSerial_DualView.cpp => core/unit_test/serial/TestSerial_RangePolicyRequire.cpp} (98%) rename lib/kokkos/{containers/unit_tests/threads/TestThreads_BitSet.cpp => core/unit_test/threads/TestThreads_Concepts.cpp} (98%) rename lib/kokkos/{containers/unit_tests/threads/TestThreads_DualView.cpp => core/unit_test/threads/TestThreads_RangePolicyRequire.cpp} (98%) delete mode 100644 lib/kokkos/example/cmake/Dependencies.cmake create mode 100755 lib/kokkos/gnu_generate_makefile.bash diff --git a/lib/kokkos/BUILD.md b/lib/kokkos/BUILD.md index 84a1bc3b37..63dbf7fdb2 100644 --- a/lib/kokkos/BUILD.md +++ b/lib/kokkos/BUILD.md @@ -40,6 +40,13 @@ cmake ${srcdir} \ ```` which activates the OpenMP backend. All of the options controlling device backends, options, architectures, and third-party libraries (TPLs) are given below. +## Platform-specific Problems + +### Cray + +* The Cray compiler wrappers do static linking by default. This seems to break the Kokkos build. You will likely need to set the environment variable `CRAYPE_LINK_TYPE=dynamic` in order to link correctly. Kokkos warns during configure if this is missing. +* The Cray compiler identifies to CMake as Clang, but it sometimes has its own flags that differ from Clang. We try to include all exceptions, but flag errors may occur in which a Clang-specific flag is passed that the Cray compiler does not recognize. + ## Spack An alternative to manually building with the CMake is to use the Spack package manager. To do so, download the `kokkos-spack` git repo and add to the package list: @@ -63,6 +70,7 @@ For a complete list of Kokkos options, run: ```` spack info kokkos ```` +More details can be found in the kokkos-spack repository [README](https://github.com/kokkos/kokkos-spack/blob/master/README.md). #### Spack Development Spack currently installs packages to a location determined by a unique hash. This hash name is not really "human readable". @@ -73,32 +81,8 @@ spack find -p kokkos ... ```` where `...` is the unique spec identifying the particular Kokkos configuration and version. -A better way to use Spack for doing Kokkos development is the DIY feature of Spack. -If you wish to develop Kokkos itself, go to the Kokkos source folder: -```` -spack diy -u cmake kokkos@diy ... -```` -where `...` is a Spack spec identifying the exact Kokkos configuration. -This then creates a `spack-build` directory where you can run `make`. - -If doing development on a downstream project, you can do almost exactly the same thing. -```` -spack diy -u cmake ${myproject}@${myversion} ... ^kokkos... -```` -where the `...` are the specs for your project and the desired Kokkos configuration. -Again, a `spack-build` directory will be created where you can run `make`. - -Spack has a few idiosyncracies that make building outside of Spack annoying related to Spack forcing use of a compiler wrapper. This can be worked around by having a `-DSpack_WORKAROUND=On` given your CMake. Then add the block of code to your CMakeLists.txt: - -```` -if (Spack_WORKAROUND) - set(SPACK_CXX $ENV{SPACK_CXX}) - if(SPACK_CXX) - set(CMAKE_CXX_COMPILER ${SPACK_CXX} CACHE STRING "the C++ compiler" FORCE) - set(ENV{CXX} ${SPACK_CXX}) - endif() -endif() -```` +A better way to use Spack for doing Kokkos development is the dev-build feature of Spack. +For dev-build details, consult the kokkos-spack repository [README](https://github.com/kokkos/kokkos-spack/blob/master/README.md). # Kokkos Keyword Listing @@ -157,6 +141,9 @@ Options can be enabled by specifying `-DKokkos_ENABLE_X`. * Kokkos_ENABLE_DEPRECATED_CODE * Whether to enable deprecated code * BOOL Default: OFF +* Kokkos_ENABLE_EXAMPLES + * Whether to enable building examples + * BOOL Default: OFF * Kokkos_ENABLE_HPX_ASYNC_DISPATCH * Whether HPX supports asynchronous dispatch * BOOL Default: OFF diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md index 1d54b4c21d..149e63ca91 100644 --- a/lib/kokkos/CHANGELOG.md +++ b/lib/kokkos/CHANGELOG.md @@ -1,5 +1,59 @@ # Change Log +## [3.1.00](https://github.com/kokkos/kokkos/tree/3.1.00) (2020-04-14) +[Full Changelog](https://github.com/kokkos/kokkos/compare/3.0.00...3.1.00) + +**Features:** + +- HIP Support for AMD +- OpenMPTarget Support with clang +- Windows VS19 (Serial) Support [\#1533](https://github.com/kokkos/kokkos/issues/1533) + +**Implemented enhancements:** + +- generate\_makefile.bash should allow tests to be disabled [\#2886](https://github.com/kokkos/kokkos/issues/2886) +- clang/7+cuda/9 build -Werror-unused parameter error in nightly test [\#2884](https://github.com/kokkos/kokkos/issues/2884) +- ScatterView memory space is not user settable [\#2826](https://github.com/kokkos/kokkos/issues/2826) +- clang/8+cuda/10.0 build error with c++17 [\#2809](https://github.com/kokkos/kokkos/issues/2809) +- warnings.... [\#2805](https://github.com/kokkos/kokkos/issues/2805) +- Kokkos version in cpp define [\#2787](https://github.com/kokkos/kokkos/issues/2787) +- Remove Defunct QThreads Backend [\#2751](https://github.com/kokkos/kokkos/issues/2751) +- Improve Kokkos::fence behavior with multiple execution spaces [\#2659](https://github.com/kokkos/kokkos/issues/2659) +- polylithic\(?\) initialization of Kokkos [\#2658](https://github.com/kokkos/kokkos/issues/2658) +- Unnecessary\(?\) check for host execution space initialization from Cuda initialization [\#2652](https://github.com/kokkos/kokkos/issues/2652) +- Kokkos error reporting failures with CUDA GPUs in exclusive mode [\#2471](https://github.com/kokkos/kokkos/issues/2471) +- atomicMax equivalent \(and other atomics\) [\#2401](https://github.com/kokkos/kokkos/issues/2401) +- Fix alignment for Kokkos::complex [\#2255](https://github.com/kokkos/kokkos/issues/2255) +- Warnings with Cuda 10.1 [\#2206](https://github.com/kokkos/kokkos/issues/2206) +- dual view with Kokkos::ViewAllocateWithoutInitializing [\#2188](https://github.com/kokkos/kokkos/issues/2188) +- Check error code from cudaOccupancyMaxActiveBlocksPerMultiprocessor [\#2172](https://github.com/kokkos/kokkos/issues/2172) +- Add non-member Kokkos::resize/realloc for DualView [\#2170](https://github.com/kokkos/kokkos/issues/2170) +- Construct DualView without initialization [\#2046](https://github.com/kokkos/kokkos/issues/2046) +- Expose is\_assignable to determine if one view can be assigned to another [\#1936](https://github.com/kokkos/kokkos/issues/1936) +- profiling label [\#1935](https://github.com/kokkos/kokkos/issues/1935) +- team\_broadcast of bool failed on CUDA backend [\#1908](https://github.com/kokkos/kokkos/issues/1908) +- View static\_extent [\#660](https://github.com/kokkos/kokkos/issues/660) +- Misleading Kokkos::Cuda::initialize ERROR message when compiled for wrong GPU architecture [\#1944](https://github.com/kokkos/kokkos/issues/1944) +- Cryptic Error When Malloc Fails [\#2164](https://github.com/kokkos/kokkos/issues/2164) +- Drop support for intermediate standards in CMake [\#2336](https://github.com/kokkos/kokkos/issues/2336) + +**Fixed bugs:** + +- DualView sync\_device with length zero creates cuda errors [\#2946](https://github.com/kokkos/kokkos/issues/2946) +- building with nvcc and clang \(or clang based XL\) as host compiler: "Kokkos::atomic\_fetch\_min\(volatile int \*, int\)" has already been defined [\#2903](https://github.com/kokkos/kokkos/issues/2903) +- Cuda 9.1,10.1 debug builds failing due to -Werror=unused-parameter [\#2880](https://github.com/kokkos/kokkos/issues/2880) +- clang -Werror: Kokkos\_FixedBufferMemoryPool.hpp:140:28: error: unused parameter 'alloc\_size' [\#2869](https://github.com/kokkos/kokkos/issues/2869) +- intel/16.0.1, intel/17.0.1 nightly build failures with debugging enabled [\#2867](https://github.com/kokkos/kokkos/issues/2867) +- intel/16.0.1 debug build errors [\#2863](https://github.com/kokkos/kokkos/issues/2863) +- xl/16.1.1 with cpp14, openmp build, nightly test failures [\#2856](https://github.com/kokkos/kokkos/issues/2856) +- Intel nightly test failures: team\_vector [\#2852](https://github.com/kokkos/kokkos/issues/2852) +- Kokkos Views with intmax/2\_ROOT variables") CMAKE_POLICY(SET CMP0074 NEW) ENDIF() -# Load either the real TriBITS or a TriBITS wrapper +# Load either the real TriBITS or a TriBITS wrapper # for certain utility functions that are universal (like GLOBAL_SET) INCLUDE(${KOKKOS_SRC_PATH}/cmake/fake_tribits.cmake) @@ -118,18 +129,14 @@ ENDIF() # These are the variables we will append to as we go # I really wish these were regular variables # but scoping issues can make it difficult -GLOBAL_RESET(KOKKOS_COMPILE_OPTIONS) -GLOBAL_RESET(KOKKOS_LINK_OPTIONS) -GLOBAL_RESET(KOKKOS_CUDA_OPTIONS) -GLOBAL_RESET(KOKKOS_CUDAFE_OPTIONS) -GLOBAL_RESET(KOKKOS_XCOMPILER_OPTIONS) +GLOBAL_SET(KOKKOS_COMPILE_OPTIONS) +GLOBAL_SET(KOKKOS_LINK_OPTIONS) +GLOBAL_SET(KOKKOS_CUDA_OPTIONS) +GLOBAL_SET(KOKKOS_CUDAFE_OPTIONS) +GLOBAL_SET(KOKKOS_XCOMPILER_OPTIONS) # We need to append text here for making sure TPLs # we import are available for an installed Kokkos -GLOBAL_RESET(KOKKOS_TPL_EXPORTS) -# We need these for controlling the exact -std flag -GLOBAL_RESET(KOKKOS_DONT_ALLOW_EXTENSIONS) -GLOBAL_RESET(KOKKOS_USE_CXX_EXTENSIONS) -GLOBAL_RESET(KOKKOS_CXX_STANDARD_FEATURE) +GLOBAL_SET(KOKKOS_TPL_EXPORTS) # Include a set of Kokkos-specific wrapper functions that # will either call raw CMake or TriBITS @@ -137,6 +144,9 @@ GLOBAL_RESET(KOKKOS_CXX_STANDARD_FEATURE) INCLUDE(${KOKKOS_SRC_PATH}/cmake/kokkos_tribits.cmake) +# Check the environment and set certain variables +# to allow platform-specific checks +INCLUDE(${KOKKOS_SRC_PATH}/cmake/kokkos_check_env.cmake) # The build environment setup goes in the following steps # 1) Check all the enable options. This includes checking Kokkos_DEVICES # 2) Check the compiler ID (type and version) @@ -187,14 +197,21 @@ IF (KOKKOS_HAS_TRILINOS) # Because Tribits doesn't use lists, it uses spaces for the list of CXX flags # we have to match the annoying behavior STRING(REPLACE ";" " " KOKKOSCORE_COMPILE_OPTIONS "${KOKKOS_COMPILE_OPTIONS}") - STRING(REPLACE ";" " " KOKKOSCORE_CUDA_OPTIONS "${KOKKOS_CUDA_OPTIONS}") - FOREACH(CUDAFE_FLAG ${KOKKOS_CUDAFE_OPTIONS}) - SET(KOKKOSCORE_CUDAFE_OPTIONS "${KOKKOSCORE_CUDAFE_OPTIONS} -Xcudafe ${CUDAFE_FLAG}") - ENDFOREACH() + LIST(APPEND KOKKOS_ALL_COMPILE_OPTIONS ${KOKKOS_COMPILE_OPTIONS}) + LIST(APPEND KOKKOS_ALL_COMPILE_OPTIONS ${KOKKOS_CUDA_OPTIONS}) FOREACH(XCOMP_FLAG ${KOKKOS_XCOMPILER_OPTIONS}) SET(KOKKOSCORE_XCOMPILER_OPTIONS "${KOKKOSCORE_XCOMPILER_OPTIONS} -Xcompiler ${XCOMP_FLAG}") + LIST(APPEND KOKKOS_ALL_COMPILE_OPTIONS -Xcompiler ${XCOMP_FLAG}) ENDFOREACH() - SET(KOKKOSCORE_CXX_FLAGS "${KOKKOSCORE_COMPILE_OPTIONS} ${CMAKE_CXX${KOKKOS_CXX_STANDARD}_STANDARD_COMPILE_OPTION} ${KOKKOSCORE_CUDA_OPTIONS} ${KOKKOSCORE_CUDAFE_OPTIONS} ${KOKKOSCORE_XCOMPILER_OPTIONS}") + SET(KOKKOSCORE_CXX_FLAGS "${KOKKOSCORE_COMPILE_OPTIONS} ${CMAKE_CXX${KOKKOS_CXX_STANDARD}_STANDARD_COMPILE_OPTION} ${KOKKOSCORE_XCOMPILER_OPTIONS}") + IF (KOKKOS_ENABLE_CUDA) + STRING(REPLACE ";" " " KOKKOSCORE_CUDA_OPTIONS "${KOKKOS_CUDA_OPTIONS}") + FOREACH(CUDAFE_FLAG ${KOKKOS_CUDAFE_OPTIONS}) + SET(KOKKOSCORE_CUDAFE_OPTIONS "${KOKKOSCORE_CUDAFE_OPTIONS} -Xcudafe ${CUDAFE_FLAG}") + LIST(APPEND KOKKOS_ALL_COMPILE_OPTIONS -Xcudafe ${CUDAFE_FLAG}) + ENDFOREACH() + SET(KOKKOSCORE_CXX_FLAGS "${KOKKOSCORE_CXX_FLAGS} ${KOKKOSCORE_CUDA_OPTIONS} ${KOKKOSCORE_CUDAFE_OPTIONS}") + ENDIF() # Both parent scope and this package # In ProjectCompilerPostConfig.cmake, we capture the "global" flags Trilinos wants in # TRILINOS_TOPLEVEL_CXX_FLAGS @@ -203,6 +220,8 @@ IF (KOKKOS_HAS_TRILINOS) #CMAKE_CXX_FLAGS will get added to Kokkos and Kokkos dependencies automatically here #These flags get set up in KOKKOS_PACKAGE_DECL, which means they #must be configured before KOKKOS_PACKAGE_DECL + SET(KOKKOS_ALL_COMPILE_OPTIONS + $<$:${KOKKOS_ALL_COMPILE_OPTIONS}>) ENDIF() KOKKOS_PACKAGE_DECL() @@ -250,7 +269,7 @@ INSTALL(FILES "${CMAKE_CURRENT_BINARY_DIR}/KokkosCore_config.h" DESTINATION ${CM IF (HAS_PARENT) FOREACH(DEV Kokkos_ENABLED_DEVICES) #I would much rather not make these cache variables or global properties, but I can't - #make any guarantees on whether PARENT_SCOPE is good enough to make + #make any guarantees on whether PARENT_SCOPE is good enough to make #these variables visible where I need them SET(Kokkos_ENABLE_${DEV} ON PARENT_SCOPE) SET_PROPERTY(GLOBAL PROPERTY Kokkos_ENABLE_${DEV} ON) diff --git a/lib/kokkos/Copyright.txt b/lib/kokkos/Copyright.txt index 06184796b2..5e2f8d8647 100644 --- a/lib/kokkos/Copyright.txt +++ b/lib/kokkos/Copyright.txt @@ -1,13 +1,13 @@ //@HEADER // ************************************************************************ -// +// // Kokkos v. 3.0 // Copyright (2020) National Technology & Engineering // Solutions of Sandia, LLC (NTESS). -// +// // Under the terms of Contract DE-NA0003525 with NTESS, // the U.S. Government retains certain rights in this software. -// +// // Redistribution and use in source and binary forms, with or without // modification, are permitted provided that the following conditions are // met: @@ -36,6 +36,6 @@ // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // // Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// +// // ************************************************************************ //@HEADER diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index e2b34fb453..e1fdd0620e 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -6,15 +6,20 @@ ifndef KOKKOS_PATH endif CXXFLAGS=$(CCFLAGS) -# Options: Cuda,ROCm,OpenMP,Pthreads,Qthreads,Serial +KOKKOS_VERSION_MAJOR = 3 +KOKKOS_VERSION_MINOR = 1 +KOKKOS_VERSION_PATCH = 0 +KOKKOS_VERSION = $(shell echo $(KOKKOS_VERSION_MAJOR)*10000+$(KOKKOS_VERSION_MINOR)*100+$(KOKKOS_VERSION_PATCH) | bc) + +# Options: Cuda,HIP,ROCm,OpenMP,Pthread,Serial KOKKOS_DEVICES ?= "OpenMP" -#KOKKOS_DEVICES ?= "Pthreads" +#KOKKOS_DEVICES ?= "Pthread" # Options: # Intel: KNC,KNL,SNB,HSW,BDW,SKX # NVIDIA: Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,Volta70,Volta72,Turing75 # ARM: ARMv80,ARMv81,ARMv8-ThunderX,ARMv8-TX2 # IBM: BGQ,Power7,Power8,Power9 -# AMD-GPUS: Kaveri,Carrizo,Fiji,Vega +# AMD-GPUS: Vega900,Vega906 # AMD-CPUS: AMDAVX,Ryzen,EPYC KOKKOS_ARCH ?= "" # Options: yes,no @@ -35,6 +40,9 @@ KOKKOS_STANDALONE_CMAKE ?= "no" # Options: force_uvm,use_ldg,rdc,enable_lambda,enable_constexpr KOKKOS_CUDA_OPTIONS ?= "enable_lambda" +# Options: rdc +KOKKOS_HIP_OPTIONS ?= "" + # Default settings specific options. # Options: enable_async_dispatch KOKKOS_HPX_OPTIONS ?= "" @@ -82,29 +90,50 @@ KOKKOS_INTERNAL_CUDA_USE_CONSTEXPR := $(call kokkos_has_string,$(KOKKOS_CUDA_OPT KOKKOS_INTERNAL_HPX_ENABLE_ASYNC_DISPATCH := $(call kokkos_has_string,$(KOKKOS_HPX_OPTIONS),enable_async_dispatch) KOKKOS_INTERNAL_ENABLE_ETI := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_eti) +KOKKOS_INTERNAL_HIP_USE_RELOC := $(call kokkos_has_string,$(KOKKOS_HIP_OPTIONS),rdc) # Check for Kokkos Host Execution Spaces one of which must be on. KOKKOS_INTERNAL_USE_OPENMP := $(call kokkos_has_string,$(subst OpenMPTarget,,$(KOKKOS_DEVICES)),OpenMP) KOKKOS_INTERNAL_USE_PTHREADS := $(call kokkos_has_string,$(KOKKOS_DEVICES),Pthread) -KOKKOS_INTERNAL_USE_QTHREADS := $(call kokkos_has_string,$(KOKKOS_DEVICES),Qthreads) KOKKOS_INTERNAL_USE_HPX := $(call kokkos_has_string,$(KOKKOS_DEVICES),HPX) KOKKOS_INTERNAL_USE_SERIAL := $(call kokkos_has_string,$(KOKKOS_DEVICES),Serial) ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 0) ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 0) - ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 0) - ifeq ($(KOKKOS_INTERNAL_USE_HPX), 0) - KOKKOS_INTERNAL_USE_SERIAL := 1 - endif + ifeq ($(KOKKOS_INTERNAL_USE_HPX), 0) + KOKKOS_INTERNAL_USE_SERIAL := 1 endif endif endif # Check for other Execution Spaces. KOKKOS_INTERNAL_USE_CUDA := $(call kokkos_has_string,$(KOKKOS_DEVICES),Cuda) -KOKKOS_INTERNAL_USE_ROCM := $(call kokkos_has_string,$(KOKKOS_DEVICES),ROCm) +KOKKOS_INTERNAL_USE_HIP := $(call kokkos_has_string,$(KOKKOS_DEVICES),HIP) KOKKOS_INTERNAL_USE_OPENMPTARGET := $(call kokkos_has_string,$(KOKKOS_DEVICES),OpenMPTarget) +KOKKOS_DEVICELIST = +ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) + KOKKOS_DEVICELIST += Serial +endif +ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) + KOKKOS_DEVICELIST += OpenMP +endif +ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) + KOKKOS_DEVICELIST += Threads +endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + KOKKOS_DEVICELIST += HPX +endif +ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) + KOKKOS_DEVICELIST += Cuda +endif +ifeq ($(KOKKOS_INTERNAL_USE_HIP), 1) + KOKKOS_DEVICELIST += HIP +endif +ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) + KOKKOS_DEVICELIST += OPENMPTARGET +endif + ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) KOKKOS_INTERNAL_NVCC_PATH := $(shell which nvcc) ifeq ($(origin CUDA_PATH), undefined) @@ -132,6 +161,7 @@ KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell echo "$(shell export OMP KOKKOS_INTERNAL_COMPILER_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),clang) KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),Apple LLVM) KOKKOS_INTERNAL_COMPILER_HCC := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),HCC) +KOKKOS_INTERNAL_COMPILER_GCC := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),GCC) # Check Host Compiler if using NVCC through nvcc_wrapper ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) @@ -180,20 +210,20 @@ ifeq ($(KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS), 1) KOKKOS_INTERNAL_COMPILER_WARNINGS = else ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized + KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wunused-parameter -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized else ifeq ($(KOKKOS_INTERNAL_COMPILER_APPLE_CLANG), 1) - KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized + KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wunused-parameter -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized else ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1) - KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized + KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wunused-parameter -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized else ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) # TODO check if cray accepts GNU style warnings KOKKOS_INTERNAL_COMPILER_WARNINGS = else #gcc - KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wignored-qualifiers -Wempty-body -Wclobbered -Wuninitialized + KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wunused-parameter -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wignored-qualifiers -Wempty-body -Wclobbered -Wuninitialized endif endif endif @@ -230,7 +260,12 @@ ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1) KOKKOS_INTERNAL_OPENMPTARGET_FLAG := -DKOKKOS_IBM_XL_OMP45_WORKAROUND -qsmp=omp -qoffload -qnoeh else ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - KOKKOS_INTERNAL_OPENMPTARGET_FLAG := -DKOKKOS_BUG_WORKAROUND_IBM_CLANG_OMP45_VIEW_INIT -fopenmp-implicit-declare-target -fopenmp-targets=nvptx64-nvidia-cuda -fopenmp -fopenmp=libomp + #KOKKOS_INTERNAL_OPENMPTARGET_FLAG := -DKOKKOS_BUG_WORKAROUND_IBM_CLANG_OMP45_VIEW_INIT -fopenmp-implicit-declare-target -fopenmp-targets=nvptx64-nvidia-cuda -fopenmp -fopenmp=libomp + KOKKOS_INTERNAL_OPENMPTARGET_FLAG := -DKOKKOS_WORKAROUND_OPENMPTARGET_CLANG -fopenmp -fopenmp=libomp + KOKKOS_INTERNAL_OPENMPTARGET_LIB := -lomptarget + else + #Assume GCC + KOKKOS_INTERNAL_OPENMPTARGET_FLAG := -fopenmp -foffload=nvptx-none endif endif @@ -353,11 +388,8 @@ KOKKOS_INTERNAL_USE_ARCH_IBM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ KOKKOS_INTERNAL_USE_ARCH_AMDAVX := $(call kokkos_has_string,$(KOKKOS_ARCH),AMDAVX) KOKKOS_INTERNAL_USE_ARCH_RYZEN := $(call kokkos_has_string,$(KOKKOS_ARCH),Ryzen) KOKKOS_INTERNAL_USE_ARCH_EPYC := $(call kokkos_has_string,$(KOKKOS_ARCH),EPYC) -KOKKOS_INTERNAL_USE_ARCH_KAVERI := $(call kokkos_has_string,$(KOKKOS_ARCH),Kaveri) -KOKKOS_INTERNAL_USE_ARCH_CARRIZO := $(call kokkos_has_string,$(KOKKOS_ARCH),Carrizo) -KOKKOS_INTERNAL_USE_ARCH_FIJI := $(call kokkos_has_string,$(KOKKOS_ARCH),Fiji) -KOKKOS_INTERNAL_USE_ARCH_VEGA := $(call kokkos_has_string,$(KOKKOS_ARCH),Vega) -KOKKOS_INTERNAL_USE_ARCH_GFX901 := $(call kokkos_has_string,$(KOKKOS_ARCH),gfx901) +KOKKOS_INTERNAL_USE_ARCH_VEGA900 := $(call kokkos_has_string,$(KOKKOS_ARCH),Vega900) +KOKKOS_INTERNAL_USE_ARCH_VEGA906 := $(call kokkos_has_string,$(KOKKOS_ARCH),Vega906) # Any AVX? KOKKOS_INTERNAL_USE_ARCH_SSE42 := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_WSM)) @@ -430,6 +462,10 @@ tmp := $(call kokkos_append_header,'\#error "Do not include $(KOKKOS_CONFIG_HEAD tmp := $(call kokkos_append_header,'\#else') tmp := $(call kokkos_append_header,'\#define KOKKOS_CORE_CONFIG_H') tmp := $(call kokkos_append_header,'\#endif') + +tmp := $(call kokkos_append_header,"") +tmp := $(call kokkos_append_header,"\#define KOKKOS_VERSION $(KOKKOS_VERSION)") +tmp := $(call kokkos_append_header,"") tmp := $(call kokkos_append_header,"/* Execution Spaces */") @@ -442,9 +478,15 @@ ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) tmp := $(call kokkos_append_header,'\#define KOKKOS_ENABLE_ROCM') tmp := $(call kokkos_append_header,'\#define KOKKOS_IMPL_ROCM_CLANG_WORKAROUND 1') endif +ifeq ($(KOKKOS_INTERNAL_USE_HIP), 1) + tmp := $(call kokkos_append_header,'\#define KOKKOS_ENABLE_HIP') +endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) tmp := $(call kokkos_append_header,'\#define KOKKOS_ENABLE_OPENMPTARGET') + ifeq ($(KOKKOS_INTERNAL_COMPILER_GCC), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_WORKAROUND_OPENMPTARGET_GCC") + endif endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) @@ -455,10 +497,6 @@ ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_THREADS") endif -ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1) - tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_QTHREADS") -endif - ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_HPX") endif @@ -966,6 +1004,14 @@ endif # Figure out the architecture flag for Cuda. ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) + KOKKOS_INTERNAL_USE_CUDA_ARCH=1 +endif +ifeq ($(KOKKOS_INTERNAL_USE_HIP), 1) + ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) + KOKKOS_INTERNAL_USE_CUDA_ARCH=1 + endif +endif +ifeq ($(KOKKOS_INTERNAL_USE_CUDA_ARCH), 1) ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) KOKKOS_INTERNAL_CUDA_ARCH_FLAG=-arch else ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) @@ -974,7 +1020,17 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) else $(error Makefile.kokkos: CUDA is enabled but the compiler is neither NVCC nor Clang (got version string $(KOKKOS_CXX_VERSION)) ) endif + KOKKOS_INTERNAL_USE_CUDA_ARCH = 1 +endif +ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) + ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) + KOKKOS_INTERNAL_CUDA_ARCH_FLAG=-fopenmp-targets=nvptx64-nvidia-cuda -Xopenmp-target -march + endif + KOKKOS_INTERNAL_USE_CUDA_ARCH = 1 +endif + +ifeq ($(KOKKOS_INTERNAL_USE_CUDA_ARCH), 1) ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER30), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER") tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER30") @@ -1042,55 +1098,49 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG) endif + ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) + ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) + KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG) + endif + endif + endif + ifeq ($(KOKKOS_INTERNAL_USE_HIP), 1) + KOKKOS_CXXFLAGS += --expt-extended-lambda endif endif + # Figure out the architecture flag for ROCm. -ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) +ifeq ($(KOKKOS_INTERNAL_USE_HIP), 1) # Lets start with adding architecture defines - ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KAVERI), 1) - tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 701") - tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KAVERI") - KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx701 - endif - ifeq ($(KOKKOS_INTERNAL_USE_ARCH_CARRIZO), 1) - tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 801") - tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_CARRIZO") - KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx801 - endif - ifeq ($(KOKKOS_INTERNAL_USE_ARCH_FIJI), 1) - tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 803") - tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_FIJI") - KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx803 + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VEGA900), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_HIP 900") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VEGA900") + KOKKOS_INTERNAL_HIP_ARCH_FLAG := --amdgpu-target=gfx900 endif - ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VEGA), 1) - tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 900") - tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VEGA") - KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx900 + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VEGA906), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_HIP 906") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VEGA906") + KOKKOS_INTERNAL_HIP_ARCH_FLAG := --amdgpu-target=gfx906 endif - ifeq ($(KOKKOS_INTERNAL_USE_ARCH_GFX901), 1) - tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 901") - tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_GFX901") - KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx901 + + KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/HIP/*.cpp) + KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/HIP/*.hpp) + + KOKKOS_CXXFLAGS+=$(KOKKOS_INTERNAL_HIP_ARCH_FLAG) + KOKKOS_LDFLAGS+=$(KOKKOS_INTERNAL_HIP_ARCH_FLAG) + + ifeq ($(KOKKOS_INTERNAL_HIP_USE_RELOC), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE") + KOKKOS_CXXFLAGS+=-fgpu-rdc + KOKKOS_LDFLAGS+=-fgpu-rdc + else + KOKKOS_CXXFLAGS+=-fno-gpu-rdc + KOKKOS_LDFLAGS+=-fno-gpu-rdc endif - - - KOKKOS_INTERNAL_HCC_PATH := $(shell which $(CXX)) - ROCM_HCC_PATH ?= $(KOKKOS_INTERNAL_HCC_PATH:/bin/clang++=) - - KOKKOS_CXXFLAGS += $(shell $(ROCM_HCC_PATH)/bin/hcc-config --cxxflags) - KOKKOS_LDFLAGS += $(shell $(ROCM_HCC_PATH)/bin/hcc-config --ldflags) -lhc_am -lm - KOKKOS_CXXLDFLAGS += $(shell $(ROCM_HCC_PATH)/bin/hcc-config --ldflags) -lhc_am -lm - KOKKOS_TPL_LIBRARY_NAMES += hc_am m - KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_ROCM_ARCH_FLAG) - - KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/ROCm/*.cpp) -ifeq ($(KOKKOS_INTERNAL_ENABLE_ETI), 1) - KOKKOS_SRC += $(wildcard $(KOKKOS_ETI_PATH)/ROCm/*.cpp) -endif - KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/ROCm/*.hpp) endif + KOKKOS_INTERNAL_LS_CONFIG := $(shell ls KokkosCore_config.h 2>&1) ifeq ($(KOKKOS_INTERNAL_LS_CONFIG), KokkosCore_config.h) @@ -1141,7 +1191,7 @@ endif endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) - KOKKOS_SRC += $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp + KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/OpenMPTarget/*.cpp) KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/OpenMPTarget/*.hpp) ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) KOKKOS_CXXFLAGS += -Xcompiler $(KOKKOS_INTERNAL_OPENMPTARGET_FLAG) @@ -1149,6 +1199,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_OPENMPTARGET_FLAG) endif KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_OPENMPTARGET_FLAG) + KOKKOS_LIBS += $(KOKKOS_INTERNAL_OPENMPTARGET_LIB) endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) @@ -1178,22 +1229,6 @@ endif KOKKOS_TPL_LIBRARY_NAMES += pthread endif -ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1) - KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/Qthreads/*.cpp) - KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Qthreads/*.hpp) - ifneq ($(KOKKOS_CMAKE), yes) - ifneq ($(QTHREADS_PATH),) - KOKKOS_CPPFLAGS += -I$(QTHREADS_PATH)/include - KOKKOS_LIBDIRS += -L$(QTHREADS_PATH)/lib - KOKKOS_CXXLDFLAGS += -L$(QTHREADS_PATH)/lib - KOKKOS_TPL_INCLUDE_DIRS += $(QTHREADS_PATH)/include - KOKKOS_TPL_LIBRARY_DIRS += $(QTHREADS_PATH)/lib64 - endif - KOKKOS_LIBS += -lqthread - KOKKOS_TPL_LIBRARY_NAMES += qthread - endif -endif - ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/HPX/*.cpp) KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/HPX/*.hpp) diff --git a/lib/kokkos/Makefile.targets b/lib/kokkos/Makefile.targets index 0a1f522016..18e37a71f7 100644 --- a/lib/kokkos/Makefile.targets +++ b/lib/kokkos/Makefile.targets @@ -55,6 +55,17 @@ ifeq ($(KOKKOS_INTERNAL_ENABLE_ETI), 1) endif endif +ifeq ($(KOKKOS_INTERNAL_USE_HIP), 1) +Kokkos_HIP_Space.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/HIP/Kokkos_HIP_Space.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/HIP/Kokkos_HIP_Space.cpp +Kokkos_HIP_Instance.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/HIP/Kokkos_HIP_Instance.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/HIP/Kokkos_HIP_Instance.cpp +Kokkos_HIP_KernelLaunch.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/HIP/Kokkos_HIP_KernelLaunch.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/HIP/Kokkos_HIP_KernelLaunch.cpp +Kokkos_HIP_Locks.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/HIP/Kokkos_HIP_Locks.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/HIP/Kokkos_HIP_Locks.cpp +endif + ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) Kokkos_ROCm_Exec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Exec.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Exec.cpp @@ -79,13 +90,6 @@ ifeq ($(KOKKOS_INTERNAL_ENABLE_ETI), 1) endif endif -ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1) -Kokkos_QthreadsExec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Qthreads/Kokkos_QthreadsExec.cpp - $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Qthreads/Kokkos_QthreadsExec.cpp -Kokkos_Qthreads_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Qthreads/Kokkos_Qthreads_Task.cpp - $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Qthreads/Kokkos_Qthreads_Task.cpp -endif - ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) Kokkos_OpenMP_Exec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp @@ -106,10 +110,12 @@ endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) Kokkos_OpenMPTarget_Exec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp +Kokkos_OpenMPTarget_Instance.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Instance.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Instance.cpp Kokkos_OpenMPTargetSpace.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp -#Kokkos_OpenMPTarget_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp -# $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp +Kokkos_OpenMPTarget_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp endif Kokkos_HBWSpace.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_HBWSpace.cpp diff --git a/lib/kokkos/README.md b/lib/kokkos/README.md index 322dabfdab..a04df9eb9b 100644 --- a/lib/kokkos/README.md +++ b/lib/kokkos/README.md @@ -11,8 +11,8 @@ CUDA, HPX, OpenMP and Pthreads as backend programming models with several other backends in development. Kokkos Core is part of the Kokkos C++ Performance Portability Programming EcoSystem, -which also provides math kernels (https://github.com/kokkos/kokkos-kernels), as well as -profiling and debugging tools (https://github.com/kokkos/kokkos-tools). +which also provides math kernels (https://github.com/kokkos/kokkos-kernels), as well as +profiling and debugging tools (https://github.com/kokkos/kokkos-tools). # Learning about Kokkos @@ -23,7 +23,7 @@ For questions find us on Slack: https://kokkosteam.slack.com or open a github is For non-public questions send an email to crtrott(at)sandia.gov -A separate repository with extensive tutorial material can be found under +A separate repository with extensive tutorial material can be found under https://github.com/kokkos/kokkos-tutorials. Furthermore, the 'example/tutorial' directory provides step by step tutorial @@ -41,12 +41,12 @@ To learn more about Kokkos consider watching one of our presentations: # Contributing to Kokkos -We are open and try to encourage contributions from external developers. +We are open and try to encourage contributions from external developers. To do so please first open an issue describing the contribution and then issue a pull request against the develop branch. For larger features it may be good -to get guidance from the core development team first through the github issue. +to get guidance from the core development team first through the github issue. -Note that Kokkos Core is licensed under standard 3-clause BSD terms of use. +Note that Kokkos Core is licensed under standard 3-clause BSD terms of use. Which means contributing to Kokkos allows anyone else to use your contributions not just for public purposes but also for closed source commercial projects. For specifics see the LICENSE file contained in the repository or distribution. @@ -94,9 +94,9 @@ For specifics see the LICENSE file contained in the repository or distribution. * Intel 18.2.199 (with gcc 4.9.3) ### Primary tested compilers on ARM (Cavium ThunderX2) -* GCC 7.2.0 +* GCC 7.2.0 * ARM/Clang 18.4.0 - + ### Other compilers working: * X86: * Cygwin 2.1.0 64bit with gcc 4.9.3 @@ -110,47 +110,47 @@ For specifics see the LICENSE file contained in the repository or distribution. Primary tested compiler are passing in release mode -with warnings as errors. They also are tested with a comprehensive set of +with warnings as errors. They also are tested with a comprehensive set of backend combinations (i.e. OpenMP, Pthreads, Serial, OpenMP+Serial, ...). We are using the following set of flags: -* GCC: +* GCC: ```` - -Wall -Wshadow -pedantic + -Wall -Wunused-parameter -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits - -Wignored-qualifiers -Wempty-body + -Wignored-qualifiers -Wempty-body -Wclobbered -Wuninitialized ```` -* Intel: +* Intel: ```` - -Wall -Wshadow -pedantic - -Werror -Wsign-compare -Wtype-limits + -Wall -Wunused-parameter -Wshadow -pedantic + -Werror -Wsign-compare -Wtype-limits -Wuninitialized ```` -* Clang: +* Clang: ```` - -Wall -Wshadow -pedantic - -Werror -Wsign-compare -Wtype-limits + -Wall -Wunused-parameter -Wshadow -pedantic + -Werror -Wsign-compare -Wtype-limits -Wuninitialized - ```` + ```` -* NVCC: +* NVCC: ```` - -Wall -Wshadow -pedantic - -Werror -Wsign-compare -Wtype-limits + -Wall -Wunused-parameter -Wshadow -pedantic + -Werror -Wsign-compare -Wtype-limits -Wuninitialized ```` -Other compilers are tested occasionally, in particular when pushing from develop to +Other compilers are tested occasionally, in particular when pushing from develop to master branch. These are tested less rigorously without `-Werror` and only for a select set of backends. # Building and Installing Kokkos -Kokkos provide a CMake build system and a raw Makefile build system. +Kokkos provide a CMake build system and a raw Makefile build system. The CMake build system is strongly encouraged and will be the most rigorously supported in future releases. Full details are given in the [build instructions](BUILD.md). Basic setups are shown here: ## CMake -The best way to install Kokkos is using the CMake build system. Assuming Kokkos lives in `$srcdir`: +The best way to install Kokkos is using the CMake build system. Assuming Kokkos lives in `$srcdir`: ```` cmake $srcdir \ -DCMAKE_CXX_COMPILER=$path_to_compiler \ @@ -162,9 +162,9 @@ cmake $srcdir \ ```` then simply type `make install`. The Kokkos CMake package will then be installed in `$path_to_install` to be used by downstream packages. -To validate the Kokkos build, configure with +To validate the Kokkos build, configure with ```` - -DKokkos_ENABLE_TESTS=On + -DKokkos_ENABLE_TESTS=On ```` and run `make test` after completing the build. @@ -209,7 +209,7 @@ For a complete list of Kokkos options, run: spack info kokkos ```` Spack currently installs packages to a location determined by a unique hash. This hash name is not really "human readable". -Generally, Spack usage should never really require you to reference the computer-generated unique install folder. +Generally, Spack usage should never really require you to reference the computer-generated unique install folder. More details are given in the [build instructions](BUILD.md). If you must know, you can locate Spack Kokkos installations with: ```` spack find -p kokkos ... @@ -217,7 +217,7 @@ spack find -p kokkos ... where `...` is the unique spec identifying the particular Kokkos configuration and version. -## Raw Makefile +## Raw Makefile A bash script is provided to generate raw makefiles. To install Kokkos as a library create a build directory and run the following ```` @@ -240,33 +240,33 @@ changing the device type for which to build. For individual projects, it may be preferable to build Kokkos inline rather than link to an installed package. The main reason is that you may otherwise need many different configurations of Kokkos installed depending on the required compile time -features an application needs. For example there is only one default +features an application needs. For example there is only one default execution space, which means you need different installations to have OpenMP or Pthreads as the default space. Also for the CUDA backend there are certain -choices, such as allowing relocatable device code, which must be made at +choices, such as allowing relocatable device code, which must be made at installation time. Building Kokkos inline uses largely the same process -as compiling an application against an installed Kokkos library. +as compiling an application against an installed Kokkos library. For CMake, this means copying over the Kokkos source code into your project and adding `add_subdirectory(kokkos)` to your CMakeLists.txt. -For raw Makefiles, see the example benchmarks/bytes_and_flops/Makefile which can be used with an installed library and or an inline build. +For raw Makefiles, see the example benchmarks/bytes_and_flops/Makefile which can be used with an installed library and or an inline build. # Kokkos and CUDA UVM -Kokkos does support UVM as a specific memory space called CudaUVMSpace. -Allocations made with that space are accessible from host and device. +Kokkos does support UVM as a specific memory space called CudaUVMSpace. +Allocations made with that space are accessible from host and device. You can tell Kokkos to use that as the default space for Cuda allocations. In either case UVM comes with a number of restrictions: -* You can't access allocations on the host while a kernel is potentially -running. This will lead to segfaults. To avoid that you either need to +* You can't access allocations on the host while a kernel is potentially +running. This will lead to segfaults. To avoid that you either need to call Kokkos::Cuda::fence() (or just Kokkos::fence()), after kernels, or you can set the environment variable CUDA_LAUNCH_BLOCKING=1. -* In multi socket multi GPU machines without NVLINK, UVM defaults +* In multi socket multi GPU machines without NVLINK, UVM defaults to using zero copy allocations for technical reasons related to using multiple GPUs from the same process. If an executable doesn't do that (e.g. each -MPI rank of an application uses a single GPU [can be the same GPU for +MPI rank of an application uses a single GPU [can be the same GPU for multiple MPI ranks]) you can set CUDA_MANAGED_FORCE_DEVICE_ALLOC=1. -This will enforce proper UVM allocations, but can lead to errors if +This will enforce proper UVM allocations, but can lead to errors if more than a single GPU is used by a single process. diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp index 078db18edd..0a79675236 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp @@ -537,6 +537,145 @@ struct rand > { } }; +template +class Random_XorShift1024_Pool; + +namespace Impl { + +template +struct Random_XorShift1024_State { + uint64_t state_[16]; + KOKKOS_DEFAULTED_FUNCTION + Random_XorShift1024_State() = default; + + template + KOKKOS_FUNCTION Random_XorShift1024_State(const StateViewType& v, + int state_idx) { + for (int i = 0; i < 16; i++) state_[i] = v(state_idx, i); + } + + KOKKOS_FUNCTION + uint64_t operator[](const int i) const { return state_[i]; } + + KOKKOS_FUNCTION + uint64_t& operator[](const int i) { return state_[i]; } +}; + +template <> +struct Random_XorShift1024_State { + uint64_t* state_; + const int stride_; + KOKKOS_FUNCTION + Random_XorShift1024_State() : state_(nullptr), stride_(1){}; + + template + KOKKOS_FUNCTION Random_XorShift1024_State(const StateViewType& v, + int state_idx) + : state_(&v(state_idx, 0)), stride_(v.stride_1()) {} + + KOKKOS_FUNCTION + uint64_t operator[](const int i) const { return state_[i * stride_]; } + + KOKKOS_FUNCTION + uint64_t& operator[](const int i) { return state_[i * stride_]; } +}; + +template +struct Random_XorShift1024_UseCArrayState : std::true_type {}; + +#ifdef KOKKOS_ENABLE_CUDA +template <> +struct Random_XorShift1024_UseCArrayState : std::false_type {}; +#endif +#ifdef KOKKOS_ENABLE_HIP +template <> +struct Random_XorShift1024_UseCArrayState + : std::false_type {}; +#endif +#ifdef KOKKOS_ENABLE_OPENMPTARGET +template <> +struct Random_XorShift1024_UseCArrayState + : std::false_type {}; +#endif + +template +struct Random_UniqueIndex { + using locks_view_type = View; + KOKKOS_FUNCTION + static int get_state_idx(const locks_view_type) { +#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + const int i = ExecutionSpace::hardware_thread_id(); +#else + const int i = ExecutionSpace::impl_hardware_thread_id(); +#endif + return i; +#else + return 0; +#endif + } +}; + +#ifdef KOKKOS_ENABLE_CUDA +template <> +struct Random_UniqueIndex { + using locks_view_type = View; + KOKKOS_FUNCTION + static int get_state_idx(const locks_view_type& locks_) { +#ifdef __CUDA_ARCH__ + const int i_offset = + (threadIdx.x * blockDim.y + threadIdx.y) * blockDim.z + threadIdx.z; + int i = (((blockIdx.x * gridDim.y + blockIdx.y) * gridDim.z + blockIdx.z) * + blockDim.x * blockDim.y * blockDim.z + + i_offset) % + locks_.extent(0); + while (Kokkos::atomic_compare_exchange(&locks_(i), 0, 1)) { + i += blockDim.x * blockDim.y * blockDim.z; + if (i >= static_cast(locks_.extent(0))) { + i = i_offset; + } + } + return i; +#else + (void)locks_; + return 0; +#endif + } +}; +#endif + +#ifdef KOKKOS_ENABLE_HIP +template <> +struct Random_UniqueIndex { + using locks_view_type = View; + KOKKOS_FUNCTION + static int get_state_idx(const locks_view_type& locks_) { +#ifdef __HIP_DEVICE_COMPILE__ + const int i_offset = + (hipThreadIdx_x * hipBlockDim_y + hipThreadIdx_y) * hipBlockDim_z + + hipThreadIdx_z; + int i = (((hipBlockIdx_x * hipGridDim_y + hipBlockIdx_y) * hipGridDim_z + + hipBlockIdx_z) * + hipBlockDim_x * hipBlockDim_y * hipBlockDim_z + + i_offset) % + locks_.extent(0); + while (Kokkos::atomic_compare_exchange(&locks_(i), 0, 1)) { + i += hipBlockDim_x * hipBlockDim_y * hipBlockDim_z; + if (i >= static_cast(locks_.extent(0))) { + i = i_offset; + } + } + return i; +#else + (void)locks_; + return 0; +#endif + } +}; +#endif + +} // namespace Impl + template class Random_XorShift64_Pool; @@ -550,10 +689,10 @@ class Random_XorShift64 { public: typedef DeviceType device_type; - enum { MAX_URAND = 0xffffffffU }; - enum { MAX_URAND64 = 0xffffffffffffffffULL - 1 }; - enum { MAX_RAND = static_cast(0xffffffff / 2) }; - enum { MAX_RAND64 = static_cast(0xffffffffffffffffLL / 2 - 1) }; + constexpr static uint32_t MAX_URAND = std::numeric_limits::max(); + constexpr static uint64_t MAX_URAND64 = std::numeric_limits::max(); + constexpr static int32_t MAX_RAND = std::numeric_limits::max(); + constexpr static int64_t MAX_RAND64 = std::numeric_limits::max(); KOKKOS_INLINE_FUNCTION Random_XorShift64(uint64_t state, int state_idx = 0) @@ -637,10 +776,12 @@ class Random_XorShift64 { } KOKKOS_INLINE_FUNCTION - float frand() { return 1.0f * urand64() / MAX_URAND64; } + float frand() { return urand64() / static_cast(MAX_URAND64); } KOKKOS_INLINE_FUNCTION - float frand(const float& range) { return range * urand64() / MAX_URAND64; } + float frand(const float& range) { + return range * urand64() / static_cast(MAX_URAND64); + } KOKKOS_INLINE_FUNCTION float frand(const float& start, const float& end) { @@ -648,10 +789,12 @@ class Random_XorShift64 { } KOKKOS_INLINE_FUNCTION - double drand() { return 1.0 * urand64() / MAX_URAND64; } + double drand() { return urand64() / static_cast(MAX_URAND64); } KOKKOS_INLINE_FUNCTION - double drand(const double& range) { return range * urand64() / MAX_URAND64; } + double drand(const double& range) { + return range * urand64() / static_cast(MAX_URAND64); + } KOKKOS_INLINE_FUNCTION double drand(const double& start, const double& end) { @@ -662,6 +805,11 @@ class Random_XorShift64 { // number KOKKOS_INLINE_FUNCTION double normal() { +#ifndef __HIP_DEVICE_COMPILE__ // FIXME_HIP + using std::sqrt; +#else + using ::sqrt; +#endif double S = 2.0; double U; while (S >= 1.0) { @@ -669,7 +817,7 @@ class Random_XorShift64 { const double V = 2.0 * drand() - 1.0; S = U * U + V * V; } - return U * std::sqrt(-2.0 * log(S) / S); + return U * sqrt(-2.0 * log(S) / S); } KOKKOS_INLINE_FUNCTION @@ -681,9 +829,10 @@ class Random_XorShift64 { template class Random_XorShift64_Pool { private: - typedef View lock_type; + using execution_space = typename DeviceType::execution_space; + typedef View locks_type; typedef View state_data_type; - lock_type locks_; + locks_type locks_; state_data_type state_; int num_states_; @@ -695,11 +844,8 @@ class Random_XorShift64_Pool { Random_XorShift64_Pool() { num_states_ = 0; } Random_XorShift64_Pool(uint64_t seed) { num_states_ = 0; -#ifdef KOKKOS_ENABLE_DEPRECATED_CODE - init(seed, DeviceType::max_hardware_threads()); -#else - init(seed, DeviceType::impl_max_hardware_threads()); -#endif + + init(seed, execution_space().concurrency()); } KOKKOS_INLINE_FUNCTION @@ -719,11 +865,11 @@ class Random_XorShift64_Pool { num_states_ = num_states; - locks_ = lock_type("Kokkos::Random_XorShift64::locks", num_states_); + locks_ = locks_type("Kokkos::Random_XorShift64::locks", num_states_); state_ = state_data_type("Kokkos::Random_XorShift64::state", num_states_); typename state_data_type::HostMirror h_state = create_mirror_view(state_); - typename lock_type::HostMirror h_lock = create_mirror_view(locks_); + typename locks_type::HostMirror h_lock = create_mirror_view(locks_); // Execute on the HostMirror's default execution space. Random_XorShift64 @@ -746,13 +892,8 @@ class Random_XorShift64_Pool { KOKKOS_INLINE_FUNCTION Random_XorShift64 get_state() const { -#ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int i = DeviceType::hardware_thread_id(); - ; -#else - const int i = DeviceType::impl_hardware_thread_id(); - ; -#endif + const int i = + Impl::Random_UniqueIndex::get_state_idx(locks_); return Random_XorShift64(state_(i), i); } @@ -765,35 +906,35 @@ class Random_XorShift64_Pool { KOKKOS_INLINE_FUNCTION void free_state(const Random_XorShift64& state) const { state_(state.state_idx_) = state.state_; + locks_(state.state_idx_) = 0; } }; -template -class Random_XorShift1024_Pool; - template class Random_XorShift1024 { + using execution_space = typename DeviceType::execution_space; + private: int p_; const int state_idx_; - uint64_t state_[16]; + Impl::Random_XorShift1024_State< + Impl::Random_XorShift1024_UseCArrayState::value> + state_; friend class Random_XorShift1024_Pool; public: typedef Random_XorShift1024_Pool pool_type; typedef DeviceType device_type; - enum { MAX_URAND = 0xffffffffU }; - enum { MAX_URAND64 = 0xffffffffffffffffULL - 1 }; - enum { MAX_RAND = static_cast(0xffffffffU / 2) }; - enum { MAX_RAND64 = static_cast(0xffffffffffffffffULL / 2 - 1) }; + constexpr static uint32_t MAX_URAND = std::numeric_limits::max(); + constexpr static uint64_t MAX_URAND64 = std::numeric_limits::max(); + constexpr static int32_t MAX_RAND = std::numeric_limits::max(); + constexpr static int64_t MAX_RAND64 = std::numeric_limits::max(); KOKKOS_INLINE_FUNCTION Random_XorShift1024(const typename pool_type::state_data_type& state, int p, int state_idx = 0) - : p_(p), state_idx_(state_idx) { - for (int i = 0; i < 16; i++) state_[i] = state(state_idx, i); - } + : p_(p), state_idx_(state_idx), state_(state, state_idx) {} KOKKOS_INLINE_FUNCTION uint32_t urand() { @@ -876,10 +1017,12 @@ class Random_XorShift1024 { } KOKKOS_INLINE_FUNCTION - float frand() { return 1.0f * urand64() / MAX_URAND64; } + float frand() { return urand64() / static_cast(MAX_URAND64); } KOKKOS_INLINE_FUNCTION - float frand(const float& range) { return range * urand64() / MAX_URAND64; } + float frand(const float& range) { + return range * urand64() / static_cast(MAX_URAND64); + } KOKKOS_INLINE_FUNCTION float frand(const float& start, const float& end) { @@ -887,10 +1030,12 @@ class Random_XorShift1024 { } KOKKOS_INLINE_FUNCTION - double drand() { return 1.0 * urand64() / MAX_URAND64; } + double drand() { return urand64() / static_cast(MAX_URAND64); } KOKKOS_INLINE_FUNCTION - double drand(const double& range) { return range * urand64() / MAX_URAND64; } + double drand(const double& range) { + return range * urand64() / static_cast(MAX_URAND64); + } KOKKOS_INLINE_FUNCTION double drand(const double& start, const double& end) { @@ -901,6 +1046,11 @@ class Random_XorShift1024 { // number KOKKOS_INLINE_FUNCTION double normal() { +#ifndef KOKKOS_ENABLE_HIP // FIXME_HIP + using std::sqrt; +#else + using ::sqrt; +#endif double S = 2.0; double U; while (S >= 1.0) { @@ -908,7 +1058,7 @@ class Random_XorShift1024 { const double V = 2.0 * drand() - 1.0; S = U * U + V * V; } - return U * std::sqrt(-2.0 * log(S) / S); + return U * sqrt(-2.0 * log(S) / S); } KOKKOS_INLINE_FUNCTION @@ -920,10 +1070,12 @@ class Random_XorShift1024 { template class Random_XorShift1024_Pool { private: + using execution_space = typename DeviceType::execution_space; + typedef View locks_type; typedef View int_view_type; typedef View state_data_type; - int_view_type locks_; + locks_type locks_; state_data_type state_; int_view_type p_; int num_states_; @@ -939,11 +1091,8 @@ class Random_XorShift1024_Pool { inline Random_XorShift1024_Pool(uint64_t seed) { num_states_ = 0; -#ifdef KOKKOS_ENABLE_DEPRECATED_CODE - init(seed, DeviceType::max_hardware_threads()); -#else - init(seed, DeviceType::impl_max_hardware_threads()); -#endif + + init(seed, execution_space().concurrency()); } KOKKOS_INLINE_FUNCTION @@ -965,12 +1114,12 @@ class Random_XorShift1024_Pool { inline void init(uint64_t seed, int num_states) { if (seed == 0) seed = uint64_t(1318319); num_states_ = num_states; - locks_ = int_view_type("Kokkos::Random_XorShift1024::locks", num_states_); + locks_ = locks_type("Kokkos::Random_XorShift1024::locks", num_states_); state_ = state_data_type("Kokkos::Random_XorShift1024::state", num_states_); p_ = int_view_type("Kokkos::Random_XorShift1024::p", num_states_); typename state_data_type::HostMirror h_state = create_mirror_view(state_); - typename int_view_type::HostMirror h_lock = create_mirror_view(locks_); + typename locks_type::HostMirror h_lock = create_mirror_view(locks_); typename int_view_type::HostMirror h_p = create_mirror_view(p_); // Execute on the HostMirror's default execution space. @@ -997,11 +1146,8 @@ class Random_XorShift1024_Pool { KOKKOS_INLINE_FUNCTION Random_XorShift1024 get_state() const { -#ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int i = DeviceType::hardware_thread_id(); -#else - const int i = DeviceType::impl_hardware_thread_id(); -#endif + const int i = + Impl::Random_UniqueIndex::get_state_idx(locks_); return Random_XorShift1024(state_, p_(i), i); }; @@ -1014,482 +1160,11 @@ class Random_XorShift1024_Pool { KOKKOS_INLINE_FUNCTION void free_state(const Random_XorShift1024& state) const { for (int i = 0; i < 16; i++) state_(state.state_idx_, i) = state.state_[i]; - p_(state.state_idx_) = state.p_; + p_(state.state_idx_) = state.p_; + locks_(state.state_idx_) = 0; } }; -#if defined(KOKKOS_ENABLE_CUDA) && defined(__CUDACC__) - -template <> -class Random_XorShift1024 { - private: - int p_; - const int state_idx_; - uint64_t* state_; - const int stride_; - friend class Random_XorShift1024_Pool; - - public: - typedef Kokkos::Cuda device_type; - typedef Random_XorShift1024_Pool pool_type; - - enum { MAX_URAND = 0xffffffffU }; - enum { MAX_URAND64 = 0xffffffffffffffffULL - 1 }; - enum { MAX_RAND = static_cast(0xffffffffU / 2) }; - enum { MAX_RAND64 = static_cast(0xffffffffffffffffULL / 2 - 1) }; - - KOKKOS_INLINE_FUNCTION - Random_XorShift1024(const typename pool_type::state_data_type& state, int p, - int state_idx = 0) - : p_(p), - state_idx_(state_idx), - state_(&state(state_idx, 0)), - stride_(state.stride_1()) {} - - KOKKOS_INLINE_FUNCTION - uint32_t urand() { - uint64_t state_0 = state_[p_ * stride_]; - uint64_t state_1 = state_[(p_ = (p_ + 1) & 15) * stride_]; - state_1 ^= state_1 << 31; - state_1 ^= state_1 >> 11; - state_0 ^= state_0 >> 30; - uint64_t tmp = - (state_[p_ * stride_] = state_0 ^ state_1) * 1181783497276652981ULL; - tmp = tmp >> 16; - return static_cast(tmp & MAX_URAND); - } - - KOKKOS_INLINE_FUNCTION - uint64_t urand64() { - uint64_t state_0 = state_[p_ * stride_]; - uint64_t state_1 = state_[(p_ = (p_ + 1) & 15) * stride_]; - state_1 ^= state_1 << 31; - state_1 ^= state_1 >> 11; - state_0 ^= state_0 >> 30; - return ((state_[p_ * stride_] = state_0 ^ state_1) * - 1181783497276652981LL) - - 1; - } - - KOKKOS_INLINE_FUNCTION - uint32_t urand(const uint32_t& range) { - const uint32_t max_val = (MAX_URAND / range) * range; - uint32_t tmp = urand(); - while (tmp >= max_val) urand(); - return tmp % range; - } - - KOKKOS_INLINE_FUNCTION - uint32_t urand(const uint32_t& start, const uint32_t& end) { - return urand(end - start) + start; - } - - KOKKOS_INLINE_FUNCTION - uint64_t urand64(const uint64_t& range) { - const uint64_t max_val = (MAX_URAND64 / range) * range; - uint64_t tmp = urand64(); - while (tmp >= max_val) urand64(); - return tmp % range; - } - - KOKKOS_INLINE_FUNCTION - uint64_t urand64(const uint64_t& start, const uint64_t& end) { - return urand64(end - start) + start; - } - - KOKKOS_INLINE_FUNCTION - int rand() { return static_cast(urand() / 2); } - - KOKKOS_INLINE_FUNCTION - int rand(const int& range) { - const int max_val = (MAX_RAND / range) * range; - int tmp = rand(); - while (tmp >= max_val) rand(); - return tmp % range; - } - - KOKKOS_INLINE_FUNCTION - int rand(const int& start, const int& end) { - return rand(end - start) + start; - } - - KOKKOS_INLINE_FUNCTION - int64_t rand64() { return static_cast(urand64() / 2); } - - KOKKOS_INLINE_FUNCTION - int64_t rand64(const int64_t& range) { - const int64_t max_val = (MAX_RAND64 / range) * range; - int64_t tmp = rand64(); - while (tmp >= max_val) rand64(); - return tmp % range; - } - - KOKKOS_INLINE_FUNCTION - int64_t rand64(const int64_t& start, const int64_t& end) { - return rand64(end - start) + start; - } - - KOKKOS_INLINE_FUNCTION - float frand() { return 1.0f * urand64() / MAX_URAND64; } - - KOKKOS_INLINE_FUNCTION - float frand(const float& range) { return range * urand64() / MAX_URAND64; } - - KOKKOS_INLINE_FUNCTION - float frand(const float& start, const float& end) { - return frand(end - start) + start; - } - - KOKKOS_INLINE_FUNCTION - double drand() { return 1.0 * urand64() / MAX_URAND64; } - - KOKKOS_INLINE_FUNCTION - double drand(const double& range) { return range * urand64() / MAX_URAND64; } - - KOKKOS_INLINE_FUNCTION - double drand(const double& start, const double& end) { - return frand(end - start) + start; - } - - // Marsaglia polar method for drawing a standard normal distributed random - // number - KOKKOS_INLINE_FUNCTION - double normal() { - double S = 2.0; - double U; - while (S >= 1.0) { - U = 2.0 * drand() - 1.0; - const double V = 2.0 * drand() - 1.0; - S = U * U + V * V; - } - return U * std::sqrt(-2.0 * log(S) / S); - } - - KOKKOS_INLINE_FUNCTION - double normal(const double& mean, const double& std_dev = 1.0) { - return mean + normal() * std_dev; - } -}; - -template <> -inline Random_XorShift64_Pool::Random_XorShift64_Pool( - uint64_t seed) { - num_states_ = 0; - init(seed, 4 * 32768); -} - -template <> -KOKKOS_INLINE_FUNCTION Random_XorShift64 -Random_XorShift64_Pool::get_state() const { -#ifdef __CUDA_ARCH__ - const int i_offset = - (threadIdx.x * blockDim.y + threadIdx.y) * blockDim.z + threadIdx.z; - int i = (((blockIdx.x * gridDim.y + blockIdx.y) * gridDim.z + blockIdx.z) * - blockDim.x * blockDim.y * blockDim.z + - i_offset) % - num_states_; - while (Kokkos::atomic_compare_exchange(&locks_(i), 0, 1)) { - i += blockDim.x * blockDim.y * blockDim.z; - if (i >= num_states_) { - i = i_offset; - } - } - - return Random_XorShift64(state_(i), i); -#else - return Random_XorShift64(state_(0), 0); -#endif -} - -template <> -KOKKOS_INLINE_FUNCTION void Random_XorShift64_Pool::free_state( - const Random_XorShift64& state) const { - state_(state.state_idx_) = state.state_; -#ifdef __CUDA_ARCH__ - locks_(state.state_idx_) = 0; - return; -#endif -} - -template <> -inline Random_XorShift1024_Pool::Random_XorShift1024_Pool( - uint64_t seed) { - num_states_ = 0; - init(seed, 4 * 32768); -} - -template <> -KOKKOS_INLINE_FUNCTION Random_XorShift1024 -Random_XorShift1024_Pool::get_state() const { -#ifdef __CUDA_ARCH__ - const int i_offset = - (threadIdx.x * blockDim.y + threadIdx.y) * blockDim.z + threadIdx.z; - int i = (((blockIdx.x * gridDim.y + blockIdx.y) * gridDim.z + blockIdx.z) * - blockDim.x * blockDim.y * blockDim.z + - i_offset) % - num_states_; - while (Kokkos::atomic_compare_exchange(&locks_(i), 0, 1)) { - i += blockDim.x * blockDim.y * blockDim.z; - if (i >= num_states_) { - i = i_offset; - } - } - - return Random_XorShift1024(state_, p_(i), i); -#else - return Random_XorShift1024(state_, p_(0), 0); -#endif -} - -template <> -KOKKOS_INLINE_FUNCTION void Random_XorShift1024_Pool::free_state( - const Random_XorShift1024& state) const { - for (int i = 0; i < 16; i++) state_(state.state_idx_, i) = state.state_[i]; -#ifdef __CUDA_ARCH__ - locks_(state.state_idx_) = 0; - return; -#endif -} - -#endif - -#if defined(KOKKOS_ENABLE_ROCM) - -template <> -class Random_XorShift1024 { - private: - int p_; - const int state_idx_; - uint64_t* state_; - const int stride_; - friend class Random_XorShift1024_Pool; - - public: - typedef Kokkos::Experimental::ROCm device_type; - typedef Random_XorShift1024_Pool pool_type; - - enum { MAX_URAND = 0xffffffffU }; - enum { MAX_URAND64 = 0xffffffffffffffffULL - 1 }; - enum { MAX_RAND = static_cast(0xffffffffU / 2) }; - enum { MAX_RAND64 = static_cast(0xffffffffffffffffULL / 2 - 1) }; - - KOKKOS_INLINE_FUNCTION - Random_XorShift1024(const typename pool_type::state_data_type& state, int p, - int state_idx = 0) - : p_(p), - state_idx_(state_idx), - state_(&state(state_idx, 0)), - stride_(state.stride_1()) {} - - KOKKOS_INLINE_FUNCTION - uint32_t urand() { - uint64_t state_0 = state_[p_ * stride_]; - uint64_t state_1 = state_[(p_ = (p_ + 1) & 15) * stride_]; - state_1 ^= state_1 << 31; - state_1 ^= state_1 >> 11; - state_0 ^= state_0 >> 30; - uint64_t tmp = - (state_[p_ * stride_] = state_0 ^ state_1) * 1181783497276652981ULL; - tmp = tmp >> 16; - return static_cast(tmp & MAX_URAND); - } - - KOKKOS_INLINE_FUNCTION - uint64_t urand64() { - uint64_t state_0 = state_[p_ * stride_]; - uint64_t state_1 = state_[(p_ = (p_ + 1) & 15) * stride_]; - state_1 ^= state_1 << 31; - state_1 ^= state_1 >> 11; - state_0 ^= state_0 >> 30; - return ((state_[p_ * stride_] = state_0 ^ state_1) * - 1181783497276652981LL) - - 1; - } - - KOKKOS_INLINE_FUNCTION - uint32_t urand(const uint32_t& range) { - const uint32_t max_val = (MAX_URAND / range) * range; - uint32_t tmp = urand(); - while (tmp >= max_val) urand(); - return tmp % range; - } - - KOKKOS_INLINE_FUNCTION - uint32_t urand(const uint32_t& start, const uint32_t& end) { - return urand(end - start) + start; - } - - KOKKOS_INLINE_FUNCTION - uint64_t urand64(const uint64_t& range) { - const uint64_t max_val = (MAX_URAND64 / range) * range; - uint64_t tmp = urand64(); - while (tmp >= max_val) urand64(); - return tmp % range; - } - - KOKKOS_INLINE_FUNCTION - uint64_t urand64(const uint64_t& start, const uint64_t& end) { - return urand64(end - start) + start; - } - - KOKKOS_INLINE_FUNCTION - int rand() { return static_cast(urand() / 2); } - - KOKKOS_INLINE_FUNCTION - int rand(const int& range) { - const int max_val = (MAX_RAND / range) * range; - int tmp = rand(); - while (tmp >= max_val) rand(); - return tmp % range; - } - - KOKKOS_INLINE_FUNCTION - int rand(const int& start, const int& end) { - return rand(end - start) + start; - } - - KOKKOS_INLINE_FUNCTION - int64_t rand64() { return static_cast(urand64() / 2); } - - KOKKOS_INLINE_FUNCTION - int64_t rand64(const int64_t& range) { - const int64_t max_val = (MAX_RAND64 / range) * range; - int64_t tmp = rand64(); - while (tmp >= max_val) rand64(); - return tmp % range; - } - - KOKKOS_INLINE_FUNCTION - int64_t rand64(const int64_t& start, const int64_t& end) { - return rand64(end - start) + start; - } - - KOKKOS_INLINE_FUNCTION - float frand() { return 1.0f * urand64() / MAX_URAND64; } - - KOKKOS_INLINE_FUNCTION - float frand(const float& range) { return range * urand64() / MAX_URAND64; } - - KOKKOS_INLINE_FUNCTION - float frand(const float& start, const float& end) { - return frand(end - start) + start; - } - - KOKKOS_INLINE_FUNCTION - double drand() { return 1.0 * urand64() / MAX_URAND64; } - - KOKKOS_INLINE_FUNCTION - double drand(const double& range) { return range * urand64() / MAX_URAND64; } - - KOKKOS_INLINE_FUNCTION - double drand(const double& start, const double& end) { - return frand(end - start) + start; - } - - // Marsaglia polar method for drawing a standard normal distributed random - // number - KOKKOS_INLINE_FUNCTION - double normal() { - double S = 2.0; - double U; - while (S >= 1.0) { - U = 2.0 * drand() - 1.0; - const double V = 2.0 * drand() - 1.0; - S = U * U + V * V; - } - return U * std::sqrt(-2.0 * log(S) / S); - } - - KOKKOS_INLINE_FUNCTION - double normal(const double& mean, const double& std_dev = 1.0) { - return mean + normal() * std_dev; - } -}; - -template <> -inline Random_XorShift64_Pool< - Kokkos::Experimental::ROCm>::Random_XorShift64_Pool(uint64_t seed) { - num_states_ = 0; - init(seed, 4 * 32768); -} - -template <> -KOKKOS_INLINE_FUNCTION Random_XorShift64 -Random_XorShift64_Pool::get_state() const { -#ifdef __HCC_ACCELERATOR__ - const int i_offset = - (threadIdx_x * blockDim_y + threadIdx_y) * blockDim_z + threadIdx_z; - int i = (((blockIdx_x * gridDim_y + blockIdx_y) * gridDim_z + blockIdx_z) * - blockDim_x * blockDim_y * blockDim_z + - i_offset) % - num_states_; - while (Kokkos::atomic_compare_exchange(&locks_(i), 0, 1)) { - i += blockDim_x * blockDim_y * blockDim_z; - if (i >= num_states_) { - i = i_offset; - } - } - - return Random_XorShift64(state_(i), i); -#else - return Random_XorShift64(state_(0), 0); -#endif -} - -template <> -KOKKOS_INLINE_FUNCTION void -Random_XorShift64_Pool::free_state( - const Random_XorShift64& state) const { -#ifdef __HCC_ACCELERATOR__ - state_(state.state_idx_) = state.state_; - locks_(state.state_idx_) = 0; - return; -#endif -} - -template <> -inline Random_XorShift1024_Pool< - Kokkos::Experimental::ROCm>::Random_XorShift1024_Pool(uint64_t seed) { - num_states_ = 0; - init(seed, 4 * 32768); -} - -template <> -KOKKOS_INLINE_FUNCTION Random_XorShift1024 -Random_XorShift1024_Pool::get_state() const { -#ifdef __HCC_ACCELERATOR__ - const int i_offset = - (threadIdx_x * blockDim_y + threadIdx_y) * blockDim_z + threadIdx_z; - int i = (((blockIdx_x * gridDim_y + blockIdx_y) * gridDim_z + blockIdx_z) * - blockDim_x * blockDim_y * blockDim_z + - i_offset) % - num_states_; - while (Kokkos::atomic_compare_exchange(&locks_(i), 0, 1)) { - i += blockDim_x * blockDim_y * blockDim_z; - if (i >= num_states_) { - i = i_offset; - } - } - - return Random_XorShift1024(state_, p_(i), i); -#else - return Random_XorShift1024(state_, p_(0), 0); -#endif -} - -template <> -KOKKOS_INLINE_FUNCTION void -Random_XorShift1024_Pool::free_state( - const Random_XorShift1024& state) const { -#ifdef __HCC_ACCELERATOR__ - for (int i = 0; i < 16; i++) state_(state.state_idx_, i) = state.state_[i]; - locks_(state.state_idx_) = 0; - return; -#endif -} - -#endif - namespace Impl { template 0) - parallel_for((LDA + 127) / 128, + parallel_for("Kokkos::fill_random", (LDA + 127) / 128, Impl::fill_random_functor_range( a, g, range)); @@ -2055,7 +1730,7 @@ void fill_random(ViewType a, RandomPool g, typename ViewType::const_value_type end) { int64_t LDA = a.extent(0); if (LDA > 0) - parallel_for((LDA + 127) / 128, + parallel_for("Kokkos::fill_random", (LDA + 127) / 128, Impl::fill_random_functor_begin_end( a, g, begin, end)); diff --git a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp index b7a988361f..1c79a505bb 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp @@ -201,7 +201,7 @@ class BinSort { bool sort_within_bins; public: - BinSort() {} + BinSort() = default; //---------------------------------------- // Constructor: takes the keys, the binning_operator and optionally whether to @@ -327,7 +327,7 @@ class BinSort { Kokkos::RangePolicy(0, len), functor); } - Kokkos::fence(); + execution_space().fence(); } template @@ -349,14 +349,14 @@ class BinSort { public: KOKKOS_INLINE_FUNCTION - void operator()(const bin_count_tag& tag, const int& i) const { + void operator()(const bin_count_tag& /*tag*/, const int i) const { const int j = range_begin + i; bin_count_atomic(bin_op.bin(keys, j))++; } KOKKOS_INLINE_FUNCTION - void operator()(const bin_offset_tag& tag, const int& i, value_type& offset, - const bool& final) const { + void operator()(const bin_offset_tag& /*tag*/, const int i, + value_type& offset, const bool& final) const { if (final) { bin_offsets(i) = offset; } @@ -364,7 +364,7 @@ class BinSort { } KOKKOS_INLINE_FUNCTION - void operator()(const bin_binning_tag& tag, const int& i) const { + void operator()(const bin_binning_tag& /*tag*/, const int i) const { const int j = range_begin + i; const int bin = bin_op.bin(keys, j); const int count = bin_count_atomic(bin)++; @@ -373,7 +373,7 @@ class BinSort { } KOKKOS_INLINE_FUNCTION - void operator()(const bin_sort_bins_tag& tag, const int& i) const { + void operator()(const bin_sort_bins_tag& /*tag*/, const int i) const { auto bin_size = bin_count_const(i); if (bin_size <= 1) return; int upper_bound = bin_offsets(i) + bin_size; @@ -381,7 +381,7 @@ class BinSort { while (!sorted) { sorted = true; int old_idx = sort_order(bin_offsets(i)); - int new_idx; + int new_idx = 0; for (int k = bin_offsets(i) + 1; k < upper_bound; k++) { new_idx = sort_order(k); @@ -446,7 +446,7 @@ struct BinOp3D { typename KeyViewType::non_const_value_type range_[3]; typename KeyViewType::non_const_value_type min_[3]; - BinOp3D() {} + BinOp3D() = default; BinOp3D(int max_bins__[], typename KeyViewType::const_value_type min[], typename KeyViewType::const_value_type max[]) { diff --git a/lib/kokkos/algorithms/unit_tests/CMakeLists.txt b/lib/kokkos/algorithms/unit_tests/CMakeLists.txt index 6fb08ce2ed..e3563a8b98 100644 --- a/lib/kokkos/algorithms/unit_tests/CMakeLists.txt +++ b/lib/kokkos/algorithms/unit_tests/CMakeLists.txt @@ -20,16 +20,38 @@ KOKKOS_ADD_TEST_LIBRARY( HEADERS ${GTEST_SOURCE_DIR}/gtest/gtest.h SOURCES ${GTEST_SOURCE_DIR}/gtest/gtest-all.cc ) -KOKKOS_TARGET_COMPILE_DEFINITIONS(kokkosalgorithms_gtest PUBLIC "-DGTEST_HAS_PTHREAD=0") +# WORKAROUND FOR HIPCC +IF(Kokkos_ENABLE_HIP) + TARGET_COMPILE_DEFINITIONS(kokkosalgorithms_gtest PUBLIC "-DGTEST_HAS_PTHREAD=0 --amdgpu-target=gfx906") +ELSE() + TARGET_COMPILE_DEFINITIONS(kokkosalgorithms_gtest PUBLIC "-DGTEST_HAS_PTHREAD=0") +ENDIF() + +TARGET_COMPILE_FEATURES(kokkosalgorithms_gtest PUBLIC cxx_std_11) SET(SOURCES - UnitTestMain.cpp - TestCuda.cpp - ) + UnitTestMain.cpp +) IF(Kokkos_ENABLE_OPENMP) LIST( APPEND SOURCES TestOpenMP.cpp + TestOpenMP_Sort1D.cpp + TestOpenMP_Sort3D.cpp + TestOpenMP_SortDynamicView.cpp + TestOpenMP_Random.cpp + ) +ENDIF() + +IF(Kokkos_ENABLE_HIP) + LIST( APPEND SOURCES + TestHIP.cpp + ) +ENDIF() + +IF(Kokkos_ENABLE_CUDA) + LIST( APPEND SOURCES + TestCuda.cpp ) ENDIF() diff --git a/lib/kokkos/algorithms/unit_tests/Makefile b/lib/kokkos/algorithms/unit_tests/Makefile index 3c862d03dc..4a192b08ec 100644 --- a/lib/kokkos/algorithms/unit_tests/Makefile +++ b/lib/kokkos/algorithms/unit_tests/Makefile @@ -44,7 +44,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) - OBJ_OPENMP = TestOpenMP.o UnitTestMain.o gtest-all.o + OBJ_OPENMP = TestOpenMP.o TestOpenMP_Random.o TestOpenMP_Sort1D.o TestOpenMP_Sort3D.o TestOpenMP_SortDynamicView.o UnitTestMain.o gtest-all.o TARGETS += KokkosAlgorithms_UnitTest_OpenMP TEST_TARGETS += test-openmp endif diff --git a/lib/kokkos/algorithms/unit_tests/TestCuda.cpp b/lib/kokkos/algorithms/unit_tests/TestCuda.cpp index ab727b0326..86cee61f64 100644 --- a/lib/kokkos/algorithms/unit_tests/TestCuda.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestCuda.cpp @@ -59,11 +59,15 @@ namespace Test { void cuda_test_random_xorshift64(int num_draws) { - Impl::test_random >(num_draws); + Impl::test_random>(num_draws); + Impl::test_random>>(num_draws); } void cuda_test_random_xorshift1024(int num_draws) { - Impl::test_random >(num_draws); + Impl::test_random>(num_draws); + Impl::test_random>>(num_draws); } #define CUDA_RANDOM_XORSHIFT64(num_draws) \ diff --git a/lib/kokkos/algorithms/unit_tests/TestHIP.cpp b/lib/kokkos/algorithms/unit_tests/TestHIP.cpp new file mode 100644 index 0000000000..5e5ccb6a2e --- /dev/null +++ b/lib/kokkos/algorithms/unit_tests/TestHIP.cpp @@ -0,0 +1,83 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#ifdef KOKKOS_ENABLE_HIP + +#include +#include +#include + +#include + +#include + +#include +#include + +namespace Test { + +void hip_test_random_xorshift64(size_t num_draws) { + Impl::test_random>( + num_draws); + Impl::test_random>>(num_draws); +} + +void hip_test_random_xorshift1024(size_t num_draws) { + Impl::test_random< + Kokkos::Random_XorShift1024_Pool>(num_draws); + Impl::test_random>>(num_draws); +} + +TEST(hip, Random_XorShift64) { hip_test_random_xorshift64(132141141); } +TEST(hip, Random_XorShift1024_0) { hip_test_random_xorshift1024(52428813); } +TEST(hip, SortUnsigned) { + Impl::test_sort(171); +} +} // namespace Test +#else +void KOKKOS_ALGORITHMS_UNITTESTS_TESTHIP_PREVENT_LINK_ERROR() {} +#endif /* #ifdef KOKKOS_ENABLE_HIP */ diff --git a/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp b/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp index 3a9e306014..5ded3ce390 100644 --- a/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp @@ -55,30 +55,8 @@ namespace Test { -#define OPENMP_RANDOM_XORSHIFT64(num_draws) \ - TEST(openmp, Random_XorShift64) { \ - Impl::test_random >( \ - num_draws); \ - } +TEST(openmp, SortIssue1160) { Impl::test_issue_1160_sort(); } -#define OPENMP_RANDOM_XORSHIFT1024(num_draws) \ - TEST(openmp, Random_XorShift1024) { \ - Impl::test_random >( \ - num_draws); \ - } - -#define OPENMP_SORT_UNSIGNED(size) \ - TEST(openmp, SortUnsigned) { \ - Impl::test_sort(size); \ - } - -OPENMP_RANDOM_XORSHIFT64(10240000) -OPENMP_RANDOM_XORSHIFT1024(10130144) -OPENMP_SORT_UNSIGNED(171) - -#undef OPENMP_RANDOM_XORSHIFT64 -#undef OPENMP_RANDOM_XORSHIFT1024 -#undef OPENMP_SORT_UNSIGNED } // namespace Test #else void KOKKOS_ALGORITHMS_UNITTESTS_TESTOPENMP_PREVENT_LINK_ERROR() {} diff --git a/lib/kokkos/algorithms/unit_tests/TestOpenMP_Random.cpp b/lib/kokkos/algorithms/unit_tests/TestOpenMP_Random.cpp new file mode 100644 index 0000000000..1ca8e0a828 --- /dev/null +++ b/lib/kokkos/algorithms/unit_tests/TestOpenMP_Random.cpp @@ -0,0 +1,77 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#ifdef KOKKOS_ENABLE_OPENMP + +#include +#include + +//---------------------------------------------------------------------------- +#include +#include + +namespace Test { + +#define OPENMP_RANDOM_XORSHIFT64(num_draws) \ + TEST(openmp, Random_XorShift64) { \ + Impl::test_random >( \ + num_draws); \ + } + +#define OPENMP_RANDOM_XORSHIFT1024(num_draws) \ + TEST(openmp, Random_XorShift1024) { \ + Impl::test_random >( \ + num_draws); \ + } + +OPENMP_RANDOM_XORSHIFT64(10240000) +OPENMP_RANDOM_XORSHIFT1024(10130144) + +#undef OPENMP_RANDOM_XORSHIFT64 +#undef OPENMP_RANDOM_XORSHIFT1024 +} // namespace Test +#else +void KOKKOS_ALGORITHMS_UNITTESTS_TESTOPENMP_PREVENT_LINK_ERROR() {} +#endif diff --git a/lib/kokkos/algorithms/unit_tests/TestOpenMP_Sort1D.cpp b/lib/kokkos/algorithms/unit_tests/TestOpenMP_Sort1D.cpp new file mode 100644 index 0000000000..a9b2010ad0 --- /dev/null +++ b/lib/kokkos/algorithms/unit_tests/TestOpenMP_Sort1D.cpp @@ -0,0 +1,65 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#ifdef KOKKOS_ENABLE_OPENMP + +#include +#include + +//---------------------------------------------------------------------------- +#include +#include +#include + +namespace Test { + +TEST(openmp, SortUnsigned1D) { + Impl::test_1D_sort(171); +} + +} // namespace Test +#else +void KOKKOS_ALGORITHMS_UNITTESTS_TESTOPENMP_PREVENT_LINK_ERROR() {} +#endif diff --git a/lib/kokkos/algorithms/unit_tests/TestOpenMP_Sort3D.cpp b/lib/kokkos/algorithms/unit_tests/TestOpenMP_Sort3D.cpp new file mode 100644 index 0000000000..127d911d7c --- /dev/null +++ b/lib/kokkos/algorithms/unit_tests/TestOpenMP_Sort3D.cpp @@ -0,0 +1,65 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#ifdef KOKKOS_ENABLE_OPENMP + +#include +#include + +//---------------------------------------------------------------------------- +#include +#include +#include + +namespace Test { + +TEST(openmp, SortUnsigned3D) { + Impl::test_3D_sort(171); +} + +} // namespace Test +#else +void KOKKOS_ALGORITHMS_UNITTESTS_TESTOPENMP_PREVENT_LINK_ERROR() {} +#endif diff --git a/lib/kokkos/algorithms/unit_tests/TestOpenMP_SortDynamicView.cpp b/lib/kokkos/algorithms/unit_tests/TestOpenMP_SortDynamicView.cpp new file mode 100644 index 0000000000..3dc8854044 --- /dev/null +++ b/lib/kokkos/algorithms/unit_tests/TestOpenMP_SortDynamicView.cpp @@ -0,0 +1,65 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#ifdef KOKKOS_ENABLE_OPENMP + +#include +#include + +//---------------------------------------------------------------------------- +#include +#include +#include + +namespace Test { + +TEST(openmp, SortUnsignedDynamicView) { + Impl::test_dynamic_view_sort(171); +} + +} // namespace Test +#else +void KOKKOS_ALGORITHMS_UNITTESTS_TESTOPENMP_PREVENT_LINK_ERROR() {} +#endif diff --git a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp index bc55ebfad3..10a496242b 100644 --- a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp @@ -140,7 +140,7 @@ struct test_random_functor { density_3d(d3d) {} KOKKOS_INLINE_FUNCTION - void operator()(int i, RandomProperties& prop) const { + void operator()(int /*i*/, RandomProperties& prop) const { using Kokkos::atomic_fetch_add; rnd_type rand_gen = rand_pool.get_state(); diff --git a/lib/kokkos/algorithms/unit_tests/TestSort.hpp b/lib/kokkos/algorithms/unit_tests/TestSort.hpp index 310a93c93d..b6ff91c25f 100644 --- a/lib/kokkos/algorithms/unit_tests/TestSort.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestSort.hpp @@ -130,7 +130,7 @@ struct sum3D { }; template -void test_1D_sort(unsigned int n, bool force_kokkos) { +void test_1D_sort_impl(unsigned int n, bool force_kokkos) { typedef Kokkos::View KeyViewType; KeyViewType keys("Keys", n); @@ -165,7 +165,7 @@ void test_1D_sort(unsigned int n, bool force_kokkos) { } template -void test_3D_sort(unsigned int n) { +void test_3D_sort_impl(unsigned int n) { typedef Kokkos::View KeyViewType; KeyViewType keys("Keys", n * n * n); @@ -214,7 +214,7 @@ void test_3D_sort(unsigned int n) { //---------------------------------------------------------------------------- template -void test_dynamic_view_sort(unsigned int n) { +void test_dynamic_view_sort_impl(unsigned int n) { typedef Kokkos::Experimental::DynamicView KeyDynamicViewType; typedef Kokkos::View KeyViewType; @@ -278,7 +278,7 @@ void test_dynamic_view_sort(unsigned int n) { //---------------------------------------------------------------------------- template -void test_issue_1160() { +void test_issue_1160_impl() { Kokkos::View element_("element", 10); Kokkos::View x_("x", 10); Kokkos::View v_("y", 10); @@ -345,17 +345,34 @@ void test_issue_1160() { //---------------------------------------------------------------------------- +template +void test_1D_sort(unsigned int N) { + test_1D_sort_impl(N * N * N, true); + test_1D_sort_impl(N * N * N, false); +} + +template +void test_3D_sort(unsigned int N) { + test_3D_sort_impl(N); +} + +template +void test_dynamic_view_sort(unsigned int N) { + test_dynamic_view_sort_impl(N * N); +} + +template +void test_issue_1160_sort() { + test_issue_1160_impl(); +} + template void test_sort(unsigned int N) { - test_1D_sort(N * N * N, true); - test_1D_sort(N * N * N, false); -#if !defined(KOKKOS_ENABLE_ROCM) + test_1D_sort(N); test_3D_sort(N); - test_dynamic_view_sort(N * N); -#endif - test_issue_1160(); + test_dynamic_view_sort(N); + test_issue_1160_sort(); } - } // namespace Impl } // namespace Test #endif /* KOKKOS_ALGORITHMS_UNITTESTS_TESTSORT_HPP */ diff --git a/lib/kokkos/appveyor.yml b/lib/kokkos/appveyor.yml new file mode 100644 index 0000000000..8f139ba6ab --- /dev/null +++ b/lib/kokkos/appveyor.yml @@ -0,0 +1,10 @@ +image: + - Visual Studio 2019 +clone_folder: c:\projects\source +build_script: +- cmd: >- + mkdir build && + cd build && + cmake c:\projects\source -DKokkos_ENABLE_TESTS=ON -DKokkos_ENABLE_LIBDL=OFF -DKokkos_ENABLE_PROFILING=OFF && + cmake --build . --target install && + ctest -C Debug -V diff --git a/lib/kokkos/benchmarks/gups/gups-kokkos.cc b/lib/kokkos/benchmarks/gups/gups-kokkos.cc index 9ac59be4a6..36fc36925b 100644 --- a/lib/kokkos/benchmarks/gups/gups-kokkos.cc +++ b/lib/kokkos/benchmarks/gups/gups-kokkos.cc @@ -61,7 +61,7 @@ typedef int GUPSIndex; double now() { struct timeval now; - gettimeofday(&now, NULL); + gettimeofday(&now, nullptr); return (double) now.tv_sec + ((double) now.tv_usec * 1.0e-6); } diff --git a/lib/kokkos/benchmarks/stream/stream-kokkos.cc b/lib/kokkos/benchmarks/stream/stream-kokkos.cc index 6ce789dd82..8d604079d4 100644 --- a/lib/kokkos/benchmarks/stream/stream-kokkos.cc +++ b/lib/kokkos/benchmarks/stream/stream-kokkos.cc @@ -64,7 +64,7 @@ typedef int StreamIndex; double now() { struct timeval now; - gettimeofday(&now, NULL); + gettimeofday(&now, nullptr); return (double) now.tv_sec + ((double) now.tv_usec * 1.0e-6); } diff --git a/lib/kokkos/cm_generate_makefile.bash b/lib/kokkos/cm_generate_makefile.bash deleted file mode 100755 index fd7cfe2d32..0000000000 --- a/lib/kokkos/cm_generate_makefile.bash +++ /dev/null @@ -1,339 +0,0 @@ -#!/bin/bash - -update_kokkos_devices() { - SEARCH_TEXT="*$1*" - if [[ $KOKKOS_DEVICES == $SEARCH_TEXT ]]; then - echo kokkos devices already includes $SEARCH_TEXT - else - if [ "$KOKKOS_DEVICES" = "" ]; then - KOKKOS_DEVICES="$1" - echo reseting kokkos devices to $KOKKOS_DEVICES - else - KOKKOS_DEVICES="${KOKKOS_DEVICES},$1" - echo appending to kokkos devices $KOKKOS_DEVICES - fi - fi -} - -get_kokkos_device_list() { - KOKKOS_DEVICE_CMD= - PARSE_DEVICES_LST=$(echo $KOKKOS_DEVICES | tr "," "\n") - for DEVICE_ in $PARSE_DEVICES_LST - do - UC_DEVICE=$(echo $DEVICE_ | tr "[:lower:]" "[:upper:]") - KOKKOS_DEVICE_CMD="-DKokkos_ENABLE_${UC_DEVICE}=ON ${KOKKOS_DEVICE_CMD}" - done -} - -get_kokkos_arch_list() { - KOKKOS_ARCH_CMD= - PARSE_ARCH_LST=$(echo $KOKKOS_ARCH | tr "," "\n") - for ARCH_ in $PARSE_ARCH_LST - do - UC_ARCH=$(echo $ARCH_ | tr "[:lower:]" "[:upper:]") - KOKKOS_ARCH_CMD="-DKokkos_ARCH_${UC_ARCH}=ON ${KOKKOS_ARCH_CMD}" - done -} - -get_kokkos_cuda_option_list() { - echo parsing KOKKOS_CUDA_OPTIONS=$KOKKOS_CUDA_OPTIONS - KOKKOS_CUDA_OPTION_CMD= - PARSE_CUDA_LST=$(echo $KOKKOS_CUDA_OPTIONS | tr "," "\n") - for CUDA_ in $PARSE_CUDA_LST - do - CUDA_OPT_NAME= - if [ "${CUDA_}" == "enable_lambda" ]; then - CUDA_OPT_NAME=CUDA_LAMBDA - elif [ "${CUDA_}" == "rdc" ]; then - CUDA_OPT_NAME=CUDA_RELOCATABLE_DEVICE_CODE - elif [ "${CUDA_}" == "force_uvm" ]; then - CUDA_OPT_NAME=CUDA_UVM - elif [ "${CUDA_}" == "use_ldg" ]; then - CUDA_OPT_NAME=CUDA_LDG_INTRINSIC - else - echo "${CUDA_} is not a valid cuda options..." - fi - if [ "${CUDA_OPT_NAME}" != "" ]; then - KOKKOS_CUDA_OPTION_CMD="-DKokkos_ENABLE_${CUDA_OPT_NAME}=ON ${KOKKOS_CUDA_OPTION_CMD}" - fi - done -} - -get_kokkos_option_list() { - echo parsing KOKKOS_OPTIONS=$KOKKOS_OPTIONS - KOKKOS_OPTION_CMD= - PARSE_OPTIONS_LST=$(echo $KOKKOS_OPTIONS | tr "," "\n") - for OPT_ in $PARSE_OPTIONS_LST - do - UC_OPT_=$(echo $OPT_ | tr "[:lower:]" "[:upper:]") - if [[ "$UC_OPT_" == *DISABLE* ]]; then - FLIP_OPT_=${UC_OPT_/DISABLE/ENABLE} - KOKKOS_OPTION_CMD="-DKokkos_${FLIP_OPT_}=OFF ${KOKKOS_OPTION_CMD}" - elif [[ "$UC_OPT_" == *ENABLE* ]]; then - KOKKOS_OPTION_CMD="-DKokkos_${UC_OPT_}=ON ${KOKKOS_OPTION_CMD}" - else - KOKKOS_OPTION_CMD="-DKokkos_ENABLE_${UC_OPT_}=ON ${KOKKOS_OPTION_CMD}" - fi - done -} - -display_help_text() { - - echo "Kokkos configure options:" - echo "" - echo "--kokkos-path=/Path/To/Kokkos: Path to the Kokkos root directory." - echo "--prefix=/Install/Path: Path to install the Kokkos library." - echo "" - echo "--with-cuda[=/Path/To/Cuda]: Enable Cuda and set path to Cuda Toolkit." - echo "--with-openmp: Enable OpenMP backend." - echo "--with-pthread: Enable Pthreads backend." - echo "--with-serial: Enable Serial backend." - echo "--with-devices: Explicitly add a set of backends." - echo "" - echo "--arch=[OPT]: Set target architectures. Options are:" - echo " [AMD]" - echo " AMDAVX = AMD CPU" - echo " EPYC = AMD EPYC Zen-Core CPU" - echo " [ARM]" - echo " ARMv80 = ARMv8.0 Compatible CPU" - echo " ARMv81 = ARMv8.1 Compatible CPU" - echo " ARMv8-ThunderX = ARMv8 Cavium ThunderX CPU" - echo " ARMv8-TX2 = ARMv8 Cavium ThunderX2 CPU" - echo " [IBM]" - echo " BGQ = IBM Blue Gene Q" - echo " Power7 = IBM POWER7 and POWER7+ CPUs" - echo " Power8 = IBM POWER8 CPUs" - echo " Power9 = IBM POWER9 CPUs" - echo " [Intel]" - echo " WSM = Intel Westmere CPUs" - echo " SNB = Intel Sandy/Ivy Bridge CPUs" - echo " HSW = Intel Haswell CPUs" - echo " BDW = Intel Broadwell Xeon E-class CPUs" - echo " SKX = Intel Sky Lake Xeon E-class HPC CPUs (AVX512)" - echo " [Intel Xeon Phi]" - echo " KNC = Intel Knights Corner Xeon Phi" - echo " KNL = Intel Knights Landing Xeon Phi" - echo " [NVIDIA]" - echo " Kepler30 = NVIDIA Kepler generation CC 3.0" - echo " Kepler32 = NVIDIA Kepler generation CC 3.2" - echo " Kepler35 = NVIDIA Kepler generation CC 3.5" - echo " Kepler37 = NVIDIA Kepler generation CC 3.7" - echo " Maxwell50 = NVIDIA Maxwell generation CC 5.0" - echo " Maxwell52 = NVIDIA Maxwell generation CC 5.2" - echo " Maxwell53 = NVIDIA Maxwell generation CC 5.3" - echo " Pascal60 = NVIDIA Pascal generation CC 6.0" - echo " Pascal61 = NVIDIA Pascal generation CC 6.1" - echo " Volta70 = NVIDIA Volta generation CC 7.0" - echo " Volta72 = NVIDIA Volta generation CC 7.2" - echo "" - echo "--compiler=/Path/To/Compiler Set the compiler." - echo "--debug,-dbg: Enable Debugging." - echo "--cxxflags=[FLAGS] Overwrite CXXFLAGS for library build and test" - echo " build. This will still set certain required" - echo " flags via KOKKOS_CXXFLAGS (such as -fopenmp," - echo " --std=c++11, etc.)." - echo "--cxxstandard=[FLAGS] Overwrite KOKKOS_CXX_STANDARD for library build and test" - echo " c++11 (default), c++14, c++17, c++1y, c++1z, c++2a" - echo "--ldflags=[FLAGS] Overwrite LDFLAGS for library build and test" - echo " build. This will still set certain required" - echo " flags via KOKKOS_LDFLAGS (such as -fopenmp," - echo " -lpthread, etc.)." - echo "--with-gtest=/Path/To/Gtest: Set path to gtest. (Used in unit and performance" - echo " tests.)" - echo "--with-hwloc=/Path/To/Hwloc: Set path to hwloc library." - echo "--with-memkind=/Path/To/MemKind: Set path to memkind library." - echo "--with-options=[OPT]: Additional options to Kokkos:" - echo " compiler_warnings" - echo " aggressive_vectorization = add ivdep on loops" - echo " disable_profiling = do not compile with profiling hooks" - echo " " - echo "--with-cuda-options=[OPT]: Additional options to CUDA:" - echo " force_uvm, use_ldg, enable_lambda, rdc" - echo "--with-hpx-options=[OPT]: Additional options to HPX:" - echo " enable_async_dispatch" - echo "--gcc-toolchain=/Path/To/GccRoot: Set the gcc toolchain to use with clang (e.g. /usr)" - echo "--make-j=[NUM]: DEPRECATED: call make with appropriate" - echo " -j flag" - -} - -while [[ $# > 0 ]] -do - key="$1" - - case $key in - --kokkos-path*) - KOKKOS_PATH="${key#*=}" - ;; - --hpx-path*) - HPX_PATH="${key#*=}" - ;; - --prefix*) - PREFIX="${key#*=}" - ;; - --with-cuda) - update_kokkos_devices Cuda - CUDA_PATH_NVCC=$(command -v nvcc) - CUDA_PATH=${CUDA_PATH_NVCC%/bin/nvcc} - ;; - # Catch this before '--with-cuda*' - --with-cuda-options*) - KOKKOS_CUDA_OPTIONS="${key#*=}" - ;; - --with-cuda*) - update_kokkos_devices Cuda - CUDA_PATH="${key#*=}" - ;; - --with-openmp) - update_kokkos_devices OpenMP - ;; - --with-pthread) - update_kokkos_devices Pthread - ;; - --with-serial) - update_kokkos_devices Serial - ;; - --with-hpx-options*) - KOKKOS_HPX_OPT="${key#*=}" - ;; - --with-hpx*) - update_kokkos_devices HPX - if [ -z "$HPX_PATH" ]; then - HPX_PATH="${key#*=}" - fi - ;; - --with-devices*) - DEVICES="${key#*=}" - PARSE_DEVICES=$(echo $DEVICES | tr "," "\n") - for DEVICE_ in $PARSE_DEVICES - do - update_kokkos_devices $DEVICE_ - done - ;; - --with-gtest*) - GTEST_PATH="${key#*=}" - ;; - --with-hwloc*) - HWLOC_PATH="${key#*=}" - ;; - --with-memkind*) - MEMKIND_PATH="${key#*=}" - ;; - --arch*) - KOKKOS_ARCH="${key#*=}" - ;; - --cxxflags*) - KOKKOS_CXXFLAGS="${key#*=}" - KOKKOS_CXXFLAGS=${KOKKOS_CXXFLAGS//,/ } - ;; - --cxxstandard*) - KOKKOS_CXX_STANDARD="${key#*=}" - ;; - --ldflags*) - KOKKOS_LDFLAGS="${key#*=}" - ;; - --debug|-dbg) - KOKKOS_DEBUG=yes - ;; - --make-j*) - echo "Warning: ${key} is deprecated" - echo "Call make with appropriate -j flag" - ;; - --compiler*) - COMPILER="${key#*=}" - CNUM=$(command -v ${COMPILER} 2>&1 >/dev/null | grep "no ${COMPILER}" | wc -l) - if [ ${CNUM} -gt 0 ]; then - echo "Invalid compiler by --compiler command: '${COMPILER}'" - exit - fi - if [[ ! -n ${COMPILER} ]]; then - echo "Empty compiler specified by --compiler command." - exit - fi - CNUM=$(command -v ${COMPILER} | grep ${COMPILER} | wc -l) - if [ ${CNUM} -eq 0 ]; then - echo "Invalid compiler by --compiler command: '${COMPILER}'" - exit - fi - # ... valid compiler, ensure absolute path set - WCOMPATH=$(command -v $COMPILER) - COMPDIR=$(dirname $WCOMPATH) - COMPNAME=$(basename $WCOMPATH) - COMPILER=${COMPDIR}/${COMPNAME} - ;; - --with-options*) - KOKKOS_OPTIONS="${key#*=}" - ;; - --gcc-toolchain*) - KOKKOS_GCC_TOOLCHAIN="${key#*=}" - ;; - --help) - display_help_text - exit 0 - ;; - *) - echo "warning: ignoring unknown option $key" - ;; - esac - - shift -done - - -if [ "$COMPILER" == "" ]; then - COMPILER_CMD= -else - COMPILER_CMD=-DCMAKE_CXX_COMPILER=$COMPILER -fi - -if [ "$KOKKOS_DEBUG" == "" ]; then - KOKKOS_DEBUG_CMD=-DCMAKE_BUILD_TYPE=RELEASE -else - KOKKOS_DEBUG_CMD=-DCMAKE_BUILD_TYPE=DEBUG -fi - -if [ ! -e ${KOKKOS_PATH}/CMakeLists.txt ]; then - if [ "${KOKKOS_PATH}" == "" ]; then - CM_SCRIPT=$0 - KOKKOS_PATH=`dirname $CM_SCRIPT` - if [ ! -e ${KOKKOS_PATH}/CMakeLists.txt ]; then - echo "${KOKKOS_PATH} repository appears to not be complete. please verify and try again" - exit 0 - fi - else - echo "KOKKOS_PATH does not appear to be set properly. please specify in location of CMakeLists.txt" - display_help_text - exit 0 - fi -fi - -get_kokkos_device_list -get_kokkos_option_list -get_kokkos_arch_list -get_kokkos_cuda_option_list - -## if HPX is enabled, we need to enforce cxx standard = 14 -if [[ ${KOKKOS_DEVICE_CMD} == *Kokkos_ENABLE_HPX* ]]; then - if [ "${KOKKOS_CXX_STANDARD}" == "" ] || [ ${#KOKKOS_CXX_STANDARD} -lt 14 ]; then - echo CXX Standard must be 14 or higher for HPX to work. - KOKKOS_CXX_STANDARD=14 - fi -fi - -if [ "$KOKKOS_CXX_STANDARD" == "" ]; then - STANDARD_CMD= -else - STANDARD_CMD=-DKokkos_CXX_STANDARD=${KOKKOS_CXX_STANDARD} -fi - -if [[ ${COMPILER} == *clang* ]]; then - gcc_path=$(which g++ | awk --field-separator='/bin/g++' '{printf $1}' ) - KOKKOS_CXXFLAGS="${KOKKOS_CXXFLAGS} --gcc-toolchain=${gcc_path}" - - if [ ! "${CUDA_PATH}" == "" ]; then - KOKKOS_CXXFLAGS="${KOKKOS_CXXFLAGS} --cuda-path=${CUDA_PATH}" - fi -fi - -echo cmake $COMPILER_CMD -DCMAKE_CXX_FLAGS="${KOKKOS_CXXFLAGS}" -DCMAKE_EXE_LINKER_FLAGS="${KOKKOS_LDFLAGS}" -DCMAKE_INSTALL_PREFIX=${PREFIX} ${KOKKOS_DEVICE_CMD} ${KOKKOS_ARCH_CMD} -DKokkos_ENABLE_TESTS=ON ${KOKKOS_OPTION_CMD} ${KOKKOS_CUDA_OPTION_CMD} -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_CXX_EXTENSIONS=OFF ${STANDARD_CMD} ${KOKKOS_DEBUG_CMD} ${KOKKOS_PATH} -cmake $COMPILER_CMD -DCMAKE_CXX_FLAGS="${KOKKOS_CXXFLAGS//\"}" -DCMAKE_EXE_LINKER_FLAGS="${KOKKOS_LDFLAGS//\"}" -DCMAKE_INSTALL_PREFIX=${PREFIX} ${KOKKOS_DEVICE_CMD} ${KOKKOS_ARCH_CMD} -DKokkos_ENABLE_TESTS=ON ${KOKKOS_OPTION_CMD} ${KOKKOS_CUDA_OPTION_CMD} -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_CXX_EXTENSIONS=OFF ${STANDARD_CMD} ${KOKKOS_DEBUG_CMD} ${KOKKOS_PATH} diff --git a/lib/kokkos/cmake/Dependencies.cmake b/lib/kokkos/cmake/Dependencies.cmake index 8c51eab4d7..c0be9f5641 100644 --- a/lib/kokkos/cmake/Dependencies.cmake +++ b/lib/kokkos/cmake/Dependencies.cmake @@ -6,5 +6,4 @@ TRIBITS_PACKAGE_DEFINE_DEPENDENCIES( Core core PS REQUIRED Containers containers PS OPTIONAL Algorithms algorithms PS OPTIONAL - Example example EX OPTIONAL ) diff --git a/lib/kokkos/cmake/KokkosConfigCommon.cmake.in b/lib/kokkos/cmake/KokkosConfigCommon.cmake.in index da9c61976c..8c663d01c1 100644 --- a/lib/kokkos/cmake/KokkosConfigCommon.cmake.in +++ b/lib/kokkos/cmake/KokkosConfigCommon.cmake.in @@ -73,6 +73,9 @@ function(kokkos_check) # use it to check that there are variables defined for all required # arguments. Success or failure messages will be displayed but we are # responsible for signaling failure and skip the build system generation. + if (KOKKOS_CHECK_RETURN_VALUE) + set(Kokkos_${arg}_FIND_QUIETLY ON) + endif() find_package_handle_standard_args("Kokkos_${arg}" DEFAULT_MSG ${KOKKOS_CHECK_${arg}}) if(NOT Kokkos_${arg}_FOUND) diff --git a/lib/kokkos/cmake/KokkosCore_config.h.in b/lib/kokkos/cmake/KokkosCore_config.h.in index 084afba8a8..1d0b58fe02 100644 --- a/lib/kokkos/cmake/KokkosCore_config.h.in +++ b/lib/kokkos/cmake/KokkosCore_config.h.in @@ -5,11 +5,19 @@ #define KOKKOS_CORE_CONFIG_H #endif +// KOKKOS_VERSION % 100 is the patch level +// KOKKOS_VERSION / 100 % 100 is the minor version +// KOKKOS_VERSION / 10000 is the major version +#cmakedefine KOKKOS_VERSION @KOKKOS_VERSION@ + + /* Execution Spaces */ #cmakedefine KOKKOS_ENABLE_SERIAL #cmakedefine KOKKOS_ENABLE_OPENMP +#cmakedefine KOKKOS_ENABLE_OPENMPTARGET #cmakedefine KOKKOS_ENABLE_THREADS #cmakedefine KOKKOS_ENABLE_CUDA +#cmakedefine KOKKOS_ENABLE_HIP #cmakedefine KOKKOS_ENABLE_HPX #cmakedefine KOKKOS_ENABLE_MEMKIND #cmakedefine KOKKOS_ENABLE_LIBRT @@ -33,6 +41,7 @@ #cmakedefine KOKKOS_ENABLE_CUDA_LAMBDA #cmakedefine KOKKOS_ENABLE_CUDA_CONSTEXPR #cmakedefine KOKKOS_ENABLE_CUDA_LDG_INTRINSIC +#cmakedefine KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE #cmakedefine KOKKOS_ENABLE_HPX_ASYNC_DISPATCH #cmakedefine KOKKOS_ENABLE_DEBUG #cmakedefine KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK diff --git a/lib/kokkos/cmake/KokkosTrilinosConfig.cmake.in b/lib/kokkos/cmake/KokkosTrilinosConfig.cmake.in new file mode 100644 index 0000000000..626ef5a8eb --- /dev/null +++ b/lib/kokkos/cmake/KokkosTrilinosConfig.cmake.in @@ -0,0 +1,17 @@ +IF (NOT TARGET Kokkos::kokkos) + # Compute the installation prefix relative to this file. + get_filename_component(KOKKOS_IMPORT_PREFIX "${CMAKE_CURRENT_LIST_FILE}" PATH) + get_filename_component(KOKKOS_IMPORT_PREFIX "${KOKKOS_IMPORT_PREFIX}" PATH) + get_filename_component(KOKKOS_IMPORT_PREFIX "${KOKKOS_IMPORT_PREFIX}" PATH) + get_filename_component(KOKKOS_IMPORT_PREFIX "${KOKKOS_IMPORT_PREFIX}" PATH) + if(KOKKOS_IMPORT_PREFIX STREQUAL "/") + set(KOKKOS_IMPORT_PREFIX "") + endif() + add_library(Kokkos::kokkos INTERFACE IMPORTED) + set_target_properties(Kokkos::kokkos PROPERTIES + INTERFACE_LINK_LIBRARIES "@Kokkos_LIBRARIES@;@KOKKOS_LINK_OPTIONS@" + INTERFACE_COMPILE_FEATURES "@KOKKOS_CXX_STANDARD_FEATURE@" + INTERFACE_COMPILE_OPTIONS "@KOKKOS_ALL_COMPILE_OPTIONS@" + INTERFACE_INCLUDE_DIRECTORIES "${KOKKOS_IMPORT_PREFIX}/include" + ) +ENDIF() diff --git a/lib/kokkos/cmake/Modules/FindTPLCUDA.cmake b/lib/kokkos/cmake/Modules/FindTPLCUDA.cmake index 36aefcdb44..1b36ab819f 100644 --- a/lib/kokkos/cmake/Modules/FindTPLCUDA.cmake +++ b/lib/kokkos/cmake/Modules/FindTPLCUDA.cmake @@ -1,8 +1,12 @@ IF (KOKKOS_CXX_COMPILER_ID STREQUAL Clang) + # Note: "stubs" suffix allows CMake to find the dummy + # libcuda.so provided by the NVIDIA CUDA Toolkit for + # cross-compiling CUDA on a host without a GPU. KOKKOS_FIND_IMPORTED(CUDA INTERFACE LIBRARIES cudart cuda - LIBRARY_PATHS ENV LD_LIBRARY_PATH ENV CUDA_PATH + LIBRARY_PATHS ENV LD_LIBRARY_PATH ENV CUDA_PATH /usr/local/cuda + LIBRARY_SUFFIXES lib lib64 lib/stubs lib64/stubs ALLOW_SYSTEM_PATH_FALLBACK ) ELSE() diff --git a/lib/kokkos/cmake/Modules/FindTPLPTHREAD.cmake b/lib/kokkos/cmake/Modules/FindTPLPTHREAD.cmake index b4b8c34122..1d154e29af 100644 --- a/lib/kokkos/cmake/Modules/FindTPLPTHREAD.cmake +++ b/lib/kokkos/cmake/Modules/FindTPLPTHREAD.cmake @@ -3,15 +3,18 @@ TRY_COMPILE(KOKKOS_HAS_PTHREAD_ARG ${KOKKOS_TOP_BUILD_DIR}/tpl_tests ${KOKKOS_SOURCE_DIR}/cmake/compile_tests/pthread.cpp LINK_LIBRARIES -pthread - COMPILE_DEFINITIONS -pthread) + COMPILE_DEFINITIONS -pthread +) +# The test no longer requires C++11 +# if we did needed C++ standard support, then we should add option +# ${CMAKE_CXX${KOKKOS_CXX_STANDARD}_STANDARD_COMPILE_OPTION} INCLUDE(FindPackageHandleStandardArgs) FIND_PACKAGE_HANDLE_STANDARD_ARGS(PTHREAD DEFAULT_MSG KOKKOS_HAS_PTHREAD_ARG) - -KOKKOS_CREATE_IMPORTED_TPL(PTHREAD - INTERFACE #this is not a real library with a real location - COMPILE_OPTIONS -pthread - LINK_OPTIONS -pthread) - - - +#Only create the TPL if we succeed +IF (KOKKOS_HAS_PTHREAD_ARG) + KOKKOS_CREATE_IMPORTED_TPL(PTHREAD + INTERFACE #this is not a real library with a real location + COMPILE_OPTIONS -pthread + LINK_OPTIONS -pthread) +ENDIF() diff --git a/lib/kokkos/cmake/README.md b/lib/kokkos/cmake/README.md index 0543a18e89..6d0cc2daf1 100644 --- a/lib/kokkos/cmake/README.md +++ b/lib/kokkos/cmake/README.md @@ -67,7 +67,7 @@ Note that all of these use `PUBLIC`! Almost every Kokkos flag is not private to ### Compiler Features and Compiler Options -Compiler options are flags like `-fopenmp` that do not need to be "resolved." +Compiler options are flags like `-fopenmp` that do not need to be "resolved." The flag is either on or off. Compiler features are more fine-grained and require conflicting requests to be resolved. Suppose I have @@ -145,11 +145,11 @@ If Kokkos depends on, e.g. `hwloc` the downstream project will also need to link There are three stages in adding a new third-party library (TPL): * Finding: find the desired library on the system and verify the installation is correct * Importing: create a CMake target, if necessary, that is compatible with `target_link_libraries`. This is mostly relevant for TPLs not installed with CMake. -* Exporting: make the desired library visible to downstream projects +* Exporting: make the desired library visible to downstream projects TPLs are somewhat complicated by whether the library was installed with CMake or some other build system. If CMake, our lives are greatly simplified. We simply use `find_package` to locate the installed CMake project then call `target_link_libraries(kokkoscore PUBLIC/PRIVATE TPL)`. For libaries not installed with CMake, the process is a bit more complex. -It is up to the Kokkos developers to "convert" the library into a CMake target as if it had been installed as a valid modern CMake target with properties. +It is up to the Kokkos developers to "convert" the library into a CMake target as if it had been installed as a valid modern CMake target with properties. There are helper functions for simplifying the process of importing TPLs in Kokkos, but we walk through the process in detail to clearly illustrate the steps involved. #### TPL Search Order @@ -166,8 +166,9 @@ There are 3 possibilities that could be used: The following is the search order that Kokkos follows. Note: This differs from the default search order used by CMake `find_library` and `find_header`. CMake prefers default system paths over user-provided paths. For Kokkos (and package managers in general), it is better to prefer user-provided paths since this usually indicates a specific version we want. -1. `_ROOT` -1. `Kokkos__DIR` +1. `_ROOT` command line option +1. `_ROOT` environment variable +1. `Kokkos__DIR` command line option 1. Paths added by Kokkos CMake logic 1. Default system paths (if allowed) diff --git a/lib/kokkos/cmake/compile_tests/clang_omp.cpp b/lib/kokkos/cmake/compile_tests/clang_omp.cpp index ce3bbfb262..60a5c52282 100644 --- a/lib/kokkos/cmake/compile_tests/clang_omp.cpp +++ b/lib/kokkos/cmake/compile_tests/clang_omp.cpp @@ -1,6 +1,6 @@ #include -int main(int argc, char** argv) { +int main(int, char**) { int thr = omp_get_num_threads(); if (thr > 0) return thr; diff --git a/lib/kokkos/cmake/compile_tests/pthread.cpp b/lib/kokkos/cmake/compile_tests/pthread.cpp index 3b13f7ba35..92310da029 100644 --- a/lib/kokkos/cmake/compile_tests/pthread.cpp +++ b/lib/kokkos/cmake/compile_tests/pthread.cpp @@ -4,6 +4,10 @@ void* kokkos_test(void* args) { return args; } int main(void) { pthread_t thread; + /* Use NULL to avoid C++11. Some compilers + do not have C++11 by default. Forcing C++11 + in the compile tests can be done, but is unnecessary + */ pthread_create(&thread, NULL, kokkos_test, NULL); pthread_join(thread, NULL); return 0; diff --git a/lib/kokkos/cmake/fake_tribits.cmake b/lib/kokkos/cmake/fake_tribits.cmake index 26948d2cfb..acee4a249d 100644 --- a/lib/kokkos/cmake/fake_tribits.cmake +++ b/lib/kokkos/cmake/fake_tribits.cmake @@ -24,10 +24,6 @@ IF(NOT ${MACRO_DEFINE_NAME} STREQUAL "") ENDIF() ENDMACRO() -MACRO(GLOBAL_RESET VARNAME) - SET(${VARNAME} "" CACHE INTERNAL "" FORCE) -ENDMACRO() - MACRO(GLOBAL_OVERWRITE VARNAME VALUE TYPE) SET(${VARNAME} ${VALUE} CACHE ${TYPE} "" FORCE) ENDMACRO() @@ -88,13 +84,9 @@ MACRO(ADD_INTERFACE_LIBRARY LIB_NAME) SET_TARGET_PROPERTIES(${LIB_NAME} PROPERTIES INTERFACE TRUE) ENDMACRO() -IF(NOT TARGET check) - ADD_CUSTOM_TARGET(check COMMAND ${CMAKE_CTEST_COMMAND} -VV -C ${CMAKE_CFG_INTDIR}) -ENDIF() - FUNCTION(KOKKOS_ADD_TEST) if (KOKKOS_HAS_TRILINOS) - CMAKE_PARSE_ARGUMENTS(TEST + CMAKE_PARSE_ARGUMENTS(TEST "" "EXE;NAME" "" @@ -108,22 +100,27 @@ FUNCTION(KOKKOS_ADD_TEST) TRIBITS_ADD_TEST( ${EXE_ROOT} NAME ${TEST_NAME} - ${ARGN} COMM serial mpi NUM_MPI_PROCS 1 ${TEST_UNPARSED_ARGUMENTS} ) else() - CMAKE_PARSE_ARGUMENTS(TEST + CMAKE_PARSE_ARGUMENTS(TEST "WILL_FAIL" "FAIL_REGULAR_EXPRESSION;PASS_REGULAR_EXPRESSION;EXE;NAME" "CATEGORIES;CMD_ARGS" ${ARGN}) + # To match Tribits, we should always be receiving + # the root names of exes/libs IF(TEST_EXE) - SET(EXE ${TEST_EXE}) + SET(EXE_ROOT ${TEST_EXE}) ELSE() - SET(EXE ${TEST_NAME}) + SET(EXE_ROOT ${TEST_NAME}) ENDIF() + # Prepend package name to the test name + # These should be the full target name + SET(TEST_NAME ${PACKAGE_NAME}_${TEST_NAME}) + SET(EXE ${PACKAGE_NAME}_${EXE_ROOT}) IF(WIN32) ADD_TEST(NAME ${TEST_NAME} WORKING_DIRECTORY ${LIBRARY_OUTPUT_PATH} COMMAND ${EXE}${CMAKE_EXECUTABLE_SUFFIX} ${TEST_CMD_ARGS}) ELSE() @@ -160,7 +157,7 @@ FUNCTION(KOKKOS_TPL_FIND_INCLUDE_DIRS_AND_LIBRARIES TPL_NAME) if (KOKKOS_HAS_TRILINOS) TRIBITS_TPL_FIND_INCLUDE_DIRS_AND_LIBRARIES(${TPL_NAME} ${ARGN}) else() - CMAKE_PARSE_ARGUMENTS(PARSE + CMAKE_PARSE_ARGUMENTS(PARSE "" "" "REQUIRED_HEADERS;REQUIRED_LIBS_NAMES" @@ -214,13 +211,13 @@ ENDFUNCTION() FUNCTION(KOKKOS_TARGET_INCLUDE_DIRECTORIES TARGET) IF(KOKKOS_HAS_TRILINOS) - KOKKOS_LIB_TYPE(${TARGET} INCTYPE) + KOKKOS_LIB_TYPE(${TARGET} INCTYPE) #don't trust tribits to do this correctly - but need to add package name TARGET_INCLUDE_DIRECTORIES(${TARGET} ${INCTYPE} ${ARGN}) -ELSEIF(TARGET ${TARGET}) +ELSEIF(TARGET ${TARGET}) #the target actually exists - this means we are doing separate libs #or this a test library - KOKKOS_LIB_TYPE(${TARGET} INCTYPE) + KOKKOS_LIB_TYPE(${TARGET} INCTYPE) TARGET_INCLUDE_DIRECTORIES(${TARGET} ${INCTYPE} ${ARGN}) ELSE() GET_PROPERTY(LIBS GLOBAL PROPERTY KOKKOS_LIBRARIES_NAMES) @@ -239,7 +236,7 @@ ELSE() SET(options INTERFACE) SET(oneValueArgs) SET(multiValueArgs) - CMAKE_PARSE_ARGUMENTS(PARSE + CMAKE_PARSE_ARGUMENTS(PARSE "INTERFACE" "" "" @@ -264,7 +261,7 @@ ELSE() SET(oneValueArgs) SET(multiValueArgs HEADERS SOURCES) - CMAKE_PARSE_ARGUMENTS(PARSE + CMAKE_PARSE_ARGUMENTS(PARSE "STATIC;SHARED" "" "HEADERS;SOURCES" @@ -277,10 +274,6 @@ ELSE() LIST(REMOVE_DUPLICATES PARSE_SOURCES) ENDIF() ADD_LIBRARY(${NAME} ${PARSE_SOURCES}) - target_link_libraries( - ${NAME} - PUBLIC kokkos - ) ENDIF() ENDFUNCTION() diff --git a/lib/kokkos/cmake/kokkos_arch.cmake b/lib/kokkos/cmake/kokkos_arch.cmake index c33247c955..d73a353981 100644 --- a/lib/kokkos/cmake/kokkos_arch.cmake +++ b/lib/kokkos/cmake/kokkos_arch.cmake @@ -9,52 +9,6 @@ FUNCTION(KOKKOS_ARCH_OPTION SUFFIX DEV_TYPE DESCRIPTION) SET(KOKKOS_ARCH_${SUFFIX} ${KOKKOS_ARCH_${SUFFIX}} PARENT_SCOPE) ENDFUNCTION() -FUNCTION(ARCH_FLAGS) - SET(COMPILERS NVIDIA PGI XL DEFAULT Cray Intel Clang AppleClang GNU) - CMAKE_PARSE_ARGUMENTS( - PARSE - "LINK_ONLY;COMPILE_ONLY" - "" - "${COMPILERS}" - ${ARGN}) - - SET(COMPILER ${KOKKOS_CXX_COMPILER_ID}) - - SET(FLAGS) - SET(NEW_COMPILE_OPTIONS) - SET(NEW_XCOMPILER_OPTIONS) - SET(NEW_LINK_OPTIONS) - LIST(APPEND NEW_XCOMPILER_OPTIONS ${KOKKOS_XCOMPILER_OPTIONS}) - LIST(APPEND NEW_COMPILE_OPTIONS ${KOKKOS_COMPILE_OPTIONS}) - LIST(APPEND NEW_LINK_OPTIONS ${KOKKOS_LINK_OPTIONS}) - FOREACH(COMP ${COMPILERS}) - IF (COMPILER STREQUAL "${COMP}") - IF (PARSE_${COMPILER}) - IF (NOT "${PARSE_${COMPILER}}" STREQUAL "NO-VALUE-SPECIFIED") - SET(FLAGS ${PARSE_${COMPILER}}) - ENDIF() - ELSEIF(PARSE_DEFAULT) - SET(FLAGS ${PARSE_DEFAULT}) - ENDIF() - ENDIF() - ENDFOREACH() - - IF (NOT LINK_ONLY) - # The funky logic here is for future handling of argument deduplication - # If we naively pass multiple -Xcompiler flags to target_compile_options - # -Xcompiler will get deduplicated and break the build - IF ("-Xcompiler" IN_LIST FLAGS) - LIST(REMOVE_ITEM FLAGS "-Xcompiler") - GLOBAL_APPEND(KOKKOS_XCOMPILER_OPTIONS ${FLAGS}) - ELSE() - GLOBAL_APPEND(KOKKOS_COMPILE_OPTIONS ${FLAGS}) - ENDIF() - ENDIF() - - IF (NOT COMPILE_ONLY) - GLOBAL_APPEND(KOKKOS_LINK_OPTIONS ${FLAGS}) - ENDIF() -ENDFUNCTION() # Make sure devices and compiler ID are done KOKKOS_CFG_DEPENDS(ARCH COMPILER_ID) @@ -98,14 +52,15 @@ KOKKOS_ARCH_OPTION(VOLTA70 GPU "NVIDIA Volta generation CC 7.0") KOKKOS_ARCH_OPTION(VOLTA72 GPU "NVIDIA Volta generation CC 7.2") KOKKOS_ARCH_OPTION(TURING75 GPU "NVIDIA Turing generation CC 7.5") KOKKOS_ARCH_OPTION(EPYC HOST "AMD Epyc architecture") - +KOKKOS_ARCH_OPTION(VEGA900 GPU "AMD GPU MI25 GFX900") +KOKKOS_ARCH_OPTION(VEGA906 GPU "AMD GPU MI50/MI60 GFX906") IF (KOKKOS_ENABLE_CUDA) #Regardless of version, make sure we define the general architecture name IF (KOKKOS_ARCH_KEPLER30 OR KOKKOS_ARCH_KEPLER32 OR KOKKOS_ARCH_KEPLER35 OR KOKKOS_ARCH_KEPLER37) SET(KOKKOS_ARCH_KEPLER ON) ENDIF() - + #Regardless of version, make sure we define the general architecture name IF (KOKKOS_ARCH_MAXWELL50 OR KOKKOS_ARCH_MAXWELL52 OR KOKKOS_ARCH_MAXWELL53) SET(KOKKOS_ARCH_MAXWELL ON) @@ -126,13 +81,13 @@ ENDIF() IF(KOKKOS_ENABLE_COMPILER_WARNINGS) SET(COMMON_WARNINGS - "-Wall" "-Wshadow" "-pedantic" + "-Wall" "-Wunused-parameter" "-Wshadow" "-pedantic" "-Wsign-compare" "-Wtype-limits" "-Wuninitialized") SET(GNU_WARNINGS "-Wempty-body" "-Wclobbered" "-Wignored-qualifiers" ${COMMON_WARNINGS}) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( PGI NO-VALUE-SPECIFIED GNU ${GNU_WARNINGS} DEFAULT ${COMMON_WARNINGS} @@ -141,7 +96,8 @@ ENDIF() #------------------------------- KOKKOS_CUDA_OPTIONS --------------------------- -GLOBAL_RESET(KOKKOS_CUDA_OPTIONS) +#clear anything that might be in the cache +GLOBAL_SET(KOKKOS_CUDA_OPTIONS) # Construct the Makefile options IF (KOKKOS_ENABLE_CUDA_LAMBDA) IF(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA) @@ -157,6 +113,7 @@ ENDIF() IF (KOKKOS_CXX_COMPILER_ID STREQUAL Clang) SET(CUDA_ARCH_FLAG "--cuda-gpu-arch") + SET(AMDGPU_ARCH_FLAG "--amdgpu-target") GLOBAL_APPEND(KOKKOS_CUDA_OPTIONS -x cuda) IF (KOKKOS_ENABLE_CUDA) SET(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND ON CACHE BOOL "enable CUDA Clang workarounds" FORCE) @@ -171,27 +128,13 @@ IF (KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA) GLOBAL_APPEND(KOKKOS_CUDA_OPTIONS -lineinfo) ENDIF() UNSET(_UPPERCASE_CMAKE_BUILD_TYPE) - IF (KOKKOS_CXX_COMPILER_VERSION VERSION_GREATER 9.0 OR KOKKOS_CXX_COMPILER_VERSION VERSION_EQUAL 9.0) - GLOBAL_APPEND(KOKKOS_CUDAFE_OPTIONS --diag_suppress=esa_on_defaulted_function_ignored) + IF (KOKKOS_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 9.0 AND KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 10.0) + GLOBAL_APPEND(KOKKOS_CUDAFE_OPTIONS --diag_suppress=esa_on_defaulted_function_ignored) ENDIF() ENDIF() -IF(KOKKOS_ENABLE_OPENMP) - IF (KOKKOS_CXX_COMPILER_ID STREQUAL AppleClang) - MESSAGE(FATAL_ERROR "Apple Clang does not support OpenMP. Use native Clang instead") - ENDIF() - ARCH_FLAGS( - Clang -fopenmp=libomp - PGI -mp - NVIDIA -Xcompiler -fopenmp - Cray NO-VALUE-SPECIFIED - XL -qsmp=omp - DEFAULT -fopenmp - ) -ENDIF() - IF (KOKKOS_ARCH_ARMV80) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( Cray NO-VALUE-SPECIFIED PGI NO-VALUE-SPECIFIED DEFAULT -march=armv8-a @@ -199,7 +142,7 @@ IF (KOKKOS_ARCH_ARMV80) ENDIF() IF (KOKKOS_ARCH_ARMV81) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( Cray NO-VALUE-SPECIFIED PGI NO-VALUE-SPECIFIED DEFAULT -march=armv8.1-a @@ -208,7 +151,7 @@ ENDIF() IF (KOKKOS_ARCH_ARMV8_THUNDERX) SET(KOKKOS_ARCH_ARMV80 ON) #Not a cache variable - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( Cray NO-VALUE-SPECIFIED PGI NO-VALUE-SPECIFIED DEFAULT -march=armv8-a -mtune=thunderx @@ -217,7 +160,7 @@ ENDIF() IF (KOKKOS_ARCH_ARMV8_THUNDERX2) SET(KOKKOS_ARCH_ARMV81 ON) #Not a cache variable - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( Cray NO-VALUE-SPECIFIED PGI NO-VALUE-SPECIFIED DEFAULT -mcpu=thunderx2t99 -mtune=thunderx2t99 @@ -225,7 +168,7 @@ IF (KOKKOS_ARCH_ARMV8_THUNDERX2) ENDIF() IF (KOKKOS_ARCH_EPYC) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( Intel -mavx2 DEFAULT -march=znver1 -mtune=znver1 ) @@ -234,7 +177,7 @@ IF (KOKKOS_ARCH_EPYC) ENDIF() IF (KOKKOS_ARCH_WSM) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( Intel -xSSE4.2 PGI -tp=nehalem Cray NO-VALUE-SPECIFIED @@ -245,7 +188,7 @@ ENDIF() IF (KOKKOS_ARCH_SNB OR KOKKOS_ARCH_AMDAVX) SET(KOKKOS_ARCH_AVX ON) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( Intel -mavx PGI -tp=sandybridge Cray NO-VALUE-SPECIFIED @@ -255,7 +198,7 @@ ENDIF() IF (KOKKOS_ARCH_HSW) SET(KOKKOS_ARCH_AVX2 ON) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( Intel -xCORE-AVX2 PGI -tp=haswell Cray NO-VALUE-SPECIFIED @@ -265,7 +208,7 @@ ENDIF() IF (KOKKOS_ARCH_BDW) SET(KOKKOS_ARCH_AVX2 ON) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( Intel -xCORE-AVX2 PGI -tp=haswell Cray NO-VALUE-SPECIFIED @@ -275,7 +218,7 @@ ENDIF() IF (KOKKOS_ARCH_EPYC) SET(KOKKOS_ARCH_AMD_AVX2 ON) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( Intel -mvax2 DEFAULT -march=znver1 -mtune=znver1 ) @@ -284,7 +227,7 @@ ENDIF() IF (KOKKOS_ARCH_KNL) #avx512-mic SET(KOKKOS_ARCH_AVX512MIC ON) #not a cache variable - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( Intel -xMIC-AVX512 PGI NO-VALUE-SPECIFIED Cray NO-VALUE-SPECIFIED @@ -294,7 +237,7 @@ ENDIF() IF (KOKKOS_ARCH_KNC) SET(KOKKOS_USE_ISA_KNC ON) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( DEFAULT -mmic ) ENDIF() @@ -302,7 +245,7 @@ ENDIF() IF (KOKKOS_ARCH_SKX) #avx512-xeon SET(KOKKOS_ARCH_AVX512XEON ON) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( Intel -xCORE-AVX512 PGI NO-VALUE-SPECIFIED Cray NO-VALUE-SPECIFIED @@ -319,7 +262,7 @@ IF (KOKKOS_ARCH_BDW OR KOKKOS_ARCH_SKX) ENDIF() IF (KOKKOS_ARCH_POWER7) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( PGI NO-VALUE-SPECIFIED DEFAULT -mcpu=power7 -mtune=power7 ) @@ -327,7 +270,7 @@ IF (KOKKOS_ARCH_POWER7) ENDIF() IF (KOKKOS_ARCH_POWER8) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( PGI NO-VALUE-SPECIFIED NVIDIA NO-VALUE-SPECIFIED DEFAULT -mcpu=power8 -mtune=power8 @@ -335,7 +278,7 @@ IF (KOKKOS_ARCH_POWER8) ENDIF() IF (KOKKOS_ARCH_POWER9) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( PGI NO-VALUE-SPECIFIED NVIDIA NO-VALUE-SPECIFIED DEFAULT -mcpu=power9 -mtune=power9 @@ -347,33 +290,50 @@ IF (KOKKOS_ARCH_POWER8 OR KOKKOS_ARCH_POWER9) ENDIF() IF (Kokkos_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE) - ARCH_FLAGS( + COMPILER_SPECIFIC_FLAGS( Clang -fcuda-rdc NVIDIA --relocatable-device-code=true ) ENDIF() +#Right now we cannot get the compiler ID when cross-compiling, so just check +#that HIP is enabled +IF (Kokkos_ENABLE_HIP) + IF (Kokkos_ENABLE_HIP_RELOCATABLE_DEVICE_CODE) + COMPILER_SPECIFIC_FLAGS( + DEFAULT -fgpu-rdc + ) + ELSE() + COMPILER_SPECIFIC_FLAGS( + DEFAULT -fno-gpu-rdc + ) + ENDIF() +ENDIF() + SET(CUDA_ARCH_ALREADY_SPECIFIED "") FUNCTION(CHECK_CUDA_ARCH ARCH FLAG) -IF(KOKKOS_ARCH_${ARCH}) - IF(CUDA_ARCH_ALREADY_SPECIFIED) - MESSAGE(FATAL_ERROR "Multiple GPU architectures given! Already have ${CUDA_ARCH_ALREADY_SPECIFIED}, but trying to add ${ARCH}. If you are re-running CMake, try clearing the cache and running again.") - ENDIF() - SET(CUDA_ARCH_ALREADY_SPECIFIED ${ARCH} PARENT_SCOPE) - IF (NOT KOKKOS_ENABLE_CUDA) - MESSAGE(WARNING "Given CUDA arch ${ARCH}, but Kokkos_ENABLE_CUDA is OFF. Option will be ignored.") - UNSET(KOKKOS_ARCH_${ARCH} PARENT_SCOPE) - ELSE() - GLOBAL_APPEND(KOKKOS_CUDA_OPTIONS "${CUDA_ARCH_FLAG}=${FLAG}") - IF(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE) - GLOBAL_APPEND(KOKKOS_LINK_OPTIONS "${CUDA_ARCH_FLAG}=${FLAG}") + IF(KOKKOS_ARCH_${ARCH}) + IF(CUDA_ARCH_ALREADY_SPECIFIED) + MESSAGE(FATAL_ERROR "Multiple GPU architectures given! Already have ${CUDA_ARCH_ALREADY_SPECIFIED}, but trying to add ${ARCH}. If you are re-running CMake, try clearing the cache and running again.") + ENDIF() + SET(CUDA_ARCH_ALREADY_SPECIFIED ${ARCH} PARENT_SCOPE) + IF (NOT KOKKOS_ENABLE_CUDA AND NOT KOKKOS_ENABLE_OPENMPTARGET) + MESSAGE(WARNING "Given CUDA arch ${ARCH}, but Kokkos_ENABLE_CUDA and Kokkos_ENABLE_OPENMPTARGET are OFF. Option will be ignored.") + UNSET(KOKKOS_ARCH_${ARCH} PARENT_SCOPE) + ELSE() + SET(KOKKOS_CUDA_ARCH_FLAG ${FLAG} PARENT_SCOPE) + GLOBAL_APPEND(KOKKOS_CUDA_OPTIONS "${CUDA_ARCH_FLAG}=${FLAG}") + IF(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE) + GLOBAL_APPEND(KOKKOS_LINK_OPTIONS "${CUDA_ARCH_FLAG}=${FLAG}") + ENDIF() ENDIF() ENDIF() -ENDIF() ENDFUNCTION() +#These will define KOKKOS_CUDA_ARCH_FLAG +#to the corresponding flag name if ON CHECK_CUDA_ARCH(KEPLER30 sm_30) CHECK_CUDA_ARCH(KEPLER32 sm_32) CHECK_CUDA_ARCH(KEPLER35 sm_35) @@ -383,18 +343,76 @@ CHECK_CUDA_ARCH(MAXWELL52 sm_52) CHECK_CUDA_ARCH(MAXWELL53 sm_53) CHECK_CUDA_ARCH(PASCAL60 sm_60) CHECK_CUDA_ARCH(PASCAL61 sm_61) -CHECK_CUDA_ARCH(VOLTA70 sm_70) -CHECK_CUDA_ARCH(VOLTA72 sm_72) +CHECK_CUDA_ARCH(VOLTA70 sm_70) +CHECK_CUDA_ARCH(VOLTA72 sm_72) CHECK_CUDA_ARCH(TURING75 sm_75) +SET(AMDGPU_ARCH_ALREADY_SPECIFIED "") +FUNCTION(CHECK_AMDGPU_ARCH ARCH FLAG) + IF(KOKKOS_ARCH_${ARCH}) + IF(AMDGPU_ARCH_ALREADY_SPECIFIED) + MESSAGE(FATAL_ERROR "Multiple GPU architectures given! Already have ${AMDGPU_ARCH_ALREADY_SPECIFIED}, but trying to add ${ARCH}. If you are re-running CMake, try clearing the cache and running again.") + ENDIF() + SET(AMDGPU_ARCH_ALREADY_SPECIFIED ${ARCH} PARENT_SCOPE) + IF (NOT KOKKOS_ENABLE_HIP AND NOT KOKKOS_ENABLE_OPENMPTARGET) + MESSAGE(WARNING "Given HIP arch ${ARCH}, but Kokkos_ENABLE_AMDGPU and Kokkos_ENABLE_OPENMPTARGET are OFF. Option will be ignored.") + UNSET(KOKKOS_ARCH_${ARCH} PARENT_SCOPE) + ELSE() + SET(KOKKOS_AMDGPU_ARCH_FLAG ${FLAG} PARENT_SCOPE) + GLOBAL_APPEND(KOKKOS_AMDGPU_OPTIONS "${AMDGPU_ARCH_FLAG}=${FLAG}") + IF(KOKKOS_ENABLE_HIP) + GLOBAL_APPEND(KOKKOS_LINK_OPTIONS "${AMDGPU_ARCH_FLAG}=${FLAG}") + ENDIF() + ENDIF() + ENDIF() +ENDFUNCTION() + +#These will define KOKKOS_AMDGPU_ARCH_FLAG +#to the corresponding flag name if ON +CHECK_AMDGPU_ARCH(VEGA900 gfx900) # Radeon Instinct MI25 +CHECK_AMDGPU_ARCH(VEGA906 gfx906) # Radeon Instinct MI50 and MI60 + +IF (KOKKOS_ENABLE_OPENMPTARGET) + SET(CLANG_CUDA_ARCH ${KOKKOS_CUDA_ARCH_FLAG}) + IF (CLANG_CUDA_ARCH) + COMPILER_SPECIFIC_FLAGS( + Clang -Xopenmp-target -march=${CLANG_CUDA_ARCH} -fopenmp-targets=nvptx64-nvidia-cuda + XL -qtgtarch=${KOKKOS_CUDA_ARCH_FLAG} + ) + ENDIF() + SET(CLANG_AMDGPU_ARCH ${KOKKOS_AMDGPU_ARCH_FLAG}) + IF (CLANG_AMDGPU_ARCH) + COMPILER_SPECIFIC_FLAGS( + Clang -Xopenmp-target=amdgcn-amd-amdhsa -march=${CLANG_AMDGPU_ARCH} -fopenmp-targets=amdgcn-amd-amdhsa + ) + ENDIF() +ENDIF() + +IF(KOKKOS_ENABLE_CUDA AND NOT CUDA_ARCH_ALREADY_SPECIFIED) + MESSAGE(SEND_ERROR "CUDA enabled but no NVIDIA GPU architecture currently enabled. Please give one -DKokkos_ARCH_{..}=ON' to enable an NVIDIA GPU architecture.") +ENDIF() + #CMake verbose is kind of pointless #Let's just always print things MESSAGE(STATUS "Execution Spaces:") -IF(KOKKOS_ENABLE_CUDA) - MESSAGE(STATUS " Device Parallel: CUDA") -ELSE() - MESSAGE(STATUS " Device Parallel: NONE") + +FOREACH (_BACKEND CUDA OPENMPTARGET HIP) + IF(KOKKOS_ENABLE_${_BACKEND}) + IF(_DEVICE_PARALLEL) + MESSAGE(FATAL_ERROR "Multiple device parallel execution spaces are not allowed! " + "Trying to enable execution space ${_BACKEND}, " + "but execution space ${_DEVICE_PARALLEL} is already enabled. " + "Remove the CMakeCache.txt file and re-configure.") + ENDIF() + SET(_DEVICE_PARALLEL ${_BACKEND}) + ENDIF() +ENDFOREACH() +IF(NOT _DEVICE_PARALLEL) + SET(_DEVICE_PARALLEL "NONE") ENDIF() +MESSAGE(STATUS " Device Parallel: ${_DEVICE_PARALLEL}") +UNSET(_DEVICE_PARALLEL) + FOREACH (_BACKEND OPENMP PTHREAD HPX) IF(KOKKOS_ENABLE_${_BACKEND}) diff --git a/lib/kokkos/cmake/kokkos_check_env.cmake b/lib/kokkos/cmake/kokkos_check_env.cmake new file mode 100644 index 0000000000..a455a403b9 --- /dev/null +++ b/lib/kokkos/cmake/kokkos_check_env.cmake @@ -0,0 +1,12 @@ +SET(CRAYPE_VERSION $ENV{CRAYPE_VERSION}) +IF (CRAYPE_VERSION) + SET(KOKKOS_IS_CRAYPE TRUE) + SET(CRAYPE_LINK_TYPE $ENV{CRAYPE_LINK_TYPE}) + IF (CRAYPE_LINK_TYPE) + IF (NOT CRAYPE_LINK_TYPE STREQUAL "dynamic") + MESSAGE(WARNING "CRAYPE_LINK_TYPE is set to ${CRAYPE_LINK_TYPE}. Linking is likely to fail unless this is set to 'dynamic'") + ENDIF() + ELSE() + MESSAGE(WARNING "CRAYPE_LINK_TYPE is not set. Linking is likely to fail unless this is set to 'dynamic'") + ENDIF() +ENDIF() diff --git a/lib/kokkos/cmake/kokkos_compiler_id.cmake b/lib/kokkos/cmake/kokkos_compiler_id.cmake index d239c3b32e..cd5e7c9e4e 100644 --- a/lib/kokkos/cmake/kokkos_compiler_id.cmake +++ b/lib/kokkos/cmake/kokkos_compiler_id.cmake @@ -13,7 +13,7 @@ EXECUTE_PROCESS(COMMAND ${CMAKE_CXX_COMPILER} --version STRING(REGEX REPLACE "^ +" "" - INTERNAL_HAVE_COMPILER_NVCC ${INTERNAL_HAVE_COMPILER_NVCC}) + INTERNAL_HAVE_COMPILER_NVCC "${INTERNAL_HAVE_COMPILER_NVCC}") IF(INTERNAL_HAVE_COMPILER_NVCC) @@ -31,16 +31,32 @@ IF(INTERNAL_HAVE_COMPILER_NVCC) SET(KOKKOS_CXX_COMPILER_VERSION ${TEMP_CXX_COMPILER_VERSION} CACHE STRING INTERNAL FORCE) ENDIF() -IF(KOKKOS_CXX_COMPILER_ID STREQUAL Cray) - # SET nvcc's compiler version. +IF(KOKKOS_CXX_COMPILER_ID STREQUAL Clang) + # The Cray compiler reports as Clang to most versions of CMake + EXECUTE_PROCESS(COMMAND ${CMAKE_CXX_COMPILER} --version + COMMAND grep Cray + COMMAND wc -l + OUTPUT_VARIABLE INTERNAL_HAVE_CRAY_COMPILER + OUTPUT_STRIP_TRAILING_WHITESPACE) + IF (INTERNAL_HAVE_CRAY_COMPILER) #not actually Clang + SET(KOKKOS_CLANG_IS_CRAY TRUE) + ENDIF() +ENDIF() + +IF(KOKKOS_CXX_COMPILER_ID STREQUAL Cray OR KOKKOS_CLANG_IS_CRAY) + # SET Cray's compiler version. EXECUTE_PROCESS(COMMAND ${CMAKE_CXX_COMPILER} --version OUTPUT_VARIABLE INTERNAL_CXX_COMPILER_VERSION OUTPUT_STRIP_TRAILING_WHITESPACE) - STRING(REGEX MATCH "[0-9]+\\.[0-9]+\\.[0-9]+$" + STRING(REGEX MATCH "[0-9]+\\.[0-9]+\\.[0-9]+" TEMP_CXX_COMPILER_VERSION ${INTERNAL_CXX_COMPILER_VERSION}) - SET(KOKKOS_CXX_COMPILER_VERSION ${TEMP_CXX_COMPILER_VERSION} CACHE STRING INTERNAL FORCE) + IF (KOKKOS_CLANG_IS_CRAY) + SET(KOKKOS_CLANG_CRAY_COMPILER_VERSION ${TEMP_CXX_COMPILER_VERSION}) + ELSE() + SET(KOKKOS_CXX_COMPILER_VERSION ${TEMP_CXX_COMPILER_VERSION} CACHE STRING INTERNAL FORCE) + ENDIF() ENDIF() # Enforce the minimum compilers supported by Kokkos. diff --git a/lib/kokkos/cmake/kokkos_corner_cases.cmake b/lib/kokkos/cmake/kokkos_corner_cases.cmake index c03c385faf..e30be3c841 100644 --- a/lib/kokkos/cmake/kokkos_corner_cases.cmake +++ b/lib/kokkos/cmake/kokkos_corner_cases.cmake @@ -1,4 +1,4 @@ -IF(KOKKOS_CXX_COMPILER_ID STREQUAL Clang AND KOKKOS_ENABLE_OPENMP) +IF(KOKKOS_CXX_COMPILER_ID STREQUAL Clang AND KOKKOS_ENABLE_OPENMP AND NOT KOKKOS_CLANG_IS_CRAY) # The clang "version" doesn't actually tell you what runtimes and tools # were built into Clang. We should therefore make sure that libomp # was actually built into Clang. Otherwise the user will get nonsensical @@ -11,7 +11,7 @@ IF(KOKKOS_CXX_COMPILER_ID STREQUAL Clang AND KOKKOS_ENABLE_OPENMP) #also - this is easier to use than CMakeCheckCXXSourceCompiles TRY_COMPILE(CLANG_HAS_OMP ${KOKKOS_TOP_BUILD_DIR}/corner_cases - ${KOKKOS_SOURCE_DIR}/cmake/compile_tests/clang_omp.cpp + ${KOKKOS_SOURCE_DIR}/cmake/compile_tests/clang_omp.cpp COMPILE_DEFINITIONS -fopenmp=libomp LINK_LIBRARIES -fopenmp=libomp ) @@ -22,6 +22,30 @@ IF(KOKKOS_CXX_COMPILER_ID STREQUAL Clang AND KOKKOS_ENABLE_OPENMP) UNSET(CLANG_HAS_OMP CACHE) #make sure CMake always re-runs this ENDIF() +IF(KOKKOS_CXX_COMPILER_ID STREQUAL AppleClang AND KOKKOS_ENABLE_OPENMP) + # The clang "version" doesn't actually tell you what runtimes and tools + # were built into Clang. We should therefore make sure that libomp + # was actually built into Clang. Otherwise the user will get nonsensical + # errors when they try to build. + + #Try compile is the height of CMake nonsense + #I can't just give it compiler and link flags + #I have to hackily pretend that compiler flags are compiler definitions + #and that linker flags are libraries + #also - this is easier to use than CMakeCheckCXXSourceCompiles + TRY_COMPILE(APPLECLANG_HAS_OMP + ${KOKKOS_TOP_BUILD_DIR}/corner_cases + ${KOKKOS_SOURCE_DIR}/cmake/compile_tests/clang_omp.cpp + COMPILE_DEFINITIONS -Xpreprocessor -fopenmp + LINK_LIBRARIES -lomp + ) + IF (NOT APPLECLANG_HAS_OMP) + UNSET(APPLECLANG_HAS_OMP CACHE) #make sure CMake always re-runs this + MESSAGE(FATAL_ERROR "AppleClang failed OpenMP check. You have requested -DKokkos_ENABLE_OPENMP=ON, but the AppleClang compiler does not appear to have been built with OpenMP support") + ENDIF() + UNSET(APPLECLANG_HAS_OMP CACHE) #make sure CMake always re-runs this +ENDIF() + IF (KOKKOS_CXX_STANDARD STREQUAL 17) IF (KOKKOS_CXX_COMPILER_ID STREQUAL GNU AND KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 7) diff --git a/lib/kokkos/cmake/kokkos_enable_devices.cmake b/lib/kokkos/cmake/kokkos_enable_devices.cmake index ff09876673..7b50cfe458 100644 --- a/lib/kokkos/cmake/kokkos_enable_devices.cmake +++ b/lib/kokkos/cmake/kokkos_enable_devices.cmake @@ -31,6 +31,41 @@ ELSE() SET(OMP_DEFAULT OFF) ENDIF() KOKKOS_DEVICE_OPTION(OPENMP ${OMP_DEFAULT} HOST "Whether to build OpenMP backend") +IF(KOKKOS_ENABLE_OPENMP) + SET(ClangOpenMPFlag -fopenmp=libomp) + IF(KOKKOS_CLANG_IS_CRAY) + SET(ClangOpenMPFlag -fopenmp) + ENDIF() + COMPILER_SPECIFIC_FLAGS( + Clang ${ClangOpenMPFlag} + AppleClang -Xpreprocessor -fopenmp + PGI -mp + NVIDIA -Xcompiler -fopenmp + Cray NO-VALUE-SPECIFIED + XL -qsmp=omp + DEFAULT -fopenmp + ) + COMPILER_SPECIFIC_LIBS( + AppleClang -lomp + ) +ENDIF() + +KOKKOS_DEVICE_OPTION(OPENMPTARGET OFF DEVICE "Whether to build the OpenMP target backend") +IF (KOKKOS_ENABLE_OPENMPTARGET) + COMPILER_SPECIFIC_FLAGS( + Clang -fopenmp -fopenmp=libomp + XL -qsmp=omp -qoffload -qnoeh + DEFAULT -fopenmp + ) + COMPILER_SPECIFIC_DEFS( + XL KOKKOS_IBM_XL_OMP45_WORKAROUND + Clang KOKKOS_WORKAROUND_OPENMPTARGET_CLANG + ) +# Are there compilers which identify as Clang and need this library? +# COMPILER_SPECIFIC_LIBS( +# Clang -lopenmptarget +# ) +ENDIF() IF(Trilinos_ENABLE_Kokkos AND TPL_ENABLE_CUDA) SET(CUDA_DEFAULT ON) @@ -59,3 +94,5 @@ ENDIF() KOKKOS_DEVICE_OPTION(SERIAL ${SERIAL_DEFAULT} HOST "Whether to build serial backend") KOKKOS_DEVICE_OPTION(HPX OFF HOST "Whether to build HPX backend (experimental)") + +KOKKOS_DEVICE_OPTION(HIP OFF DEVICE "Whether to build HIP backend") diff --git a/lib/kokkos/cmake/kokkos_enable_options.cmake b/lib/kokkos/cmake/kokkos_enable_options.cmake index c0e49482b6..4560c3df8f 100644 --- a/lib/kokkos/cmake/kokkos_enable_options.cmake +++ b/lib/kokkos/cmake/kokkos_enable_options.cmake @@ -21,6 +21,7 @@ ENDFUNCTION() # Certain defaults will depend on knowing the enabled devices KOKKOS_CFG_DEPENDS(OPTIONS DEVICES) +KOKKOS_CFG_DEPENDS(OPTIONS COMPILER_ID) # Put a check in just in case people are using this option KOKKOS_DEPRECATED_LIST(OPTIONS ENABLE) @@ -28,8 +29,10 @@ KOKKOS_DEPRECATED_LIST(OPTIONS ENABLE) KOKKOS_ENABLE_OPTION(CUDA_RELOCATABLE_DEVICE_CODE OFF "Whether to enable relocatable device code (RDC) for CUDA") KOKKOS_ENABLE_OPTION(CUDA_UVM OFF "Whether to use unified memory (UM) for CUDA by default") KOKKOS_ENABLE_OPTION(CUDA_LDG_INTRINSIC OFF "Whether to use CUDA LDG intrinsics") +KOKKOS_ENABLE_OPTION(HIP_RELOCATABLE_DEVICE_CODE OFF "Whether to enable relocatable device code (RDC) for HIP") KOKKOS_ENABLE_OPTION(HPX_ASYNC_DISPATCH OFF "Whether HPX supports asynchronous dispatch") KOKKOS_ENABLE_OPTION(TESTS OFF "Whether to build the unit tests") +KOKKOS_ENABLE_OPTION(EXAMPLES OFF "Whether to build the examples") STRING(TOUPPER "${CMAKE_BUILD_TYPE}" UPPERCASE_CMAKE_BUILD_TYPE) IF(UPPERCASE_CMAKE_BUILD_TYPE STREQUAL "DEBUG") KOKKOS_ENABLE_OPTION(DEBUG ON "Whether to activate extra debug features - may increase compile times") @@ -51,12 +54,14 @@ IF (KOKKOS_ENABLE_CUDA) SET(KOKKOS_COMPILER_CUDA_VERSION "${KOKKOS_COMPILER_VERSION_MAJOR}${KOKKOS_COMPILER_VERSION_MINOR}") ENDIF() -IF (Trilinos_ENABLE_Kokkos AND TPL_ENABLE_CUDA AND DEFINED KOKKOS_COMPILER_CUDA_VERSION AND KOKKOS_COMPILER_CUDA_VERSION GREATER 70) - SET(LAMBDA_DEFAULT ON) +IF (Trilinos_ENABLE_Kokkos AND TPL_ENABLE_CUDA) + SET(CUDA_LAMBDA_DEFAULT ON) +ELSEIF (KOKKOS_ENABLE_CUDA AND (KOKKOS_CXX_COMPILER_ID STREQUAL Clang)) + SET(CUDA_LAMBDA_DEFAULT ON) ELSE() - SET(LAMBDA_DEFAULT OFF) + SET(CUDA_LAMBDA_DEFAULT OFF) ENDIF() -KOKKOS_ENABLE_OPTION(CUDA_LAMBDA ${LAMBDA_DEFAULT} "Whether to activate experimental lambda features") +KOKKOS_ENABLE_OPTION(CUDA_LAMBDA ${CUDA_LAMBDA_DEFAULT} "Whether to activate experimental lambda features") IF (Trilinos_ENABLE_Kokkos) SET(COMPLEX_ALIGN_DEFAULT OFF) ELSE() @@ -64,7 +69,13 @@ ELSE() ENDIF() KOKKOS_ENABLE_OPTION(COMPLEX_ALIGN ${COMPLEX_ALIGN_DEFAULT} "Whether to align Kokkos::complex to 2*alignof(RealType)") -KOKKOS_ENABLE_OPTION(CUDA_CONSTEXPR OFF "Whether to activate experimental relaxed constexpr functions") + +IF (KOKKOS_ENABLE_CUDA AND (KOKKOS_CXX_COMPILER_ID STREQUAL Clang)) + SET(CUDA_CONSTEXPR_DEFAULT ON) +ELSE() + SET(CUDA_CONSTEXPR_DEFAULT OFF) +ENDIF() +KOKKOS_ENABLE_OPTION(CUDA_CONSTEXPR ${CUDA_CONSTEXPR_DEFAULT} "Whether to activate experimental relaxed constexpr functions") FUNCTION(check_device_specific_options) CMAKE_PARSE_ARGUMENTS(SOME "" "DEVICE" "OPTIONS" ${ARGN}) @@ -84,9 +95,18 @@ FUNCTION(check_device_specific_options) ENDFUNCTION() CHECK_DEVICE_SPECIFIC_OPTIONS(DEVICE CUDA OPTIONS CUDA_UVM CUDA_RELOCATABLE_DEVICE_CODE CUDA_LAMBDA CUDA_CONSTEXPR CUDA_LDG_INTRINSIC) +CHECK_DEVICE_SPECIFIC_OPTIONS(DEVICE HIP OPTIONS HIP_RELOCATABLE_DEVICE_CODE) CHECK_DEVICE_SPECIFIC_OPTIONS(DEVICE HPX OPTIONS HPX_ASYNC_DISPATCH) # Needed due to change from deprecated name to new header define name IF (KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION) SET(KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION ON) ENDIF() + +# This is known to occur with Clang 9. We would need to use nvcc as the linker +# http://lists.llvm.org/pipermail/cfe-dev/2018-June/058296.html +# TODO: Through great effort we can use a different linker by hacking +# CMAKE_CXX_LINK_EXECUTABLE in a future release +IF (KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE AND KOKKOS_CXX_COMPILER_ID STREQUAL Clang) + MESSAGE(FATAL_ERROR "Relocatable device code is currently not supported with Clang - must use nvcc_wrapper or turn off RDC") +ENDIF() diff --git a/lib/kokkos/cmake/kokkos_functions.cmake b/lib/kokkos/cmake/kokkos_functions.cmake index 3644c48ddd..fd04966baf 100644 --- a/lib/kokkos/cmake/kokkos_functions.cmake +++ b/lib/kokkos/cmake/kokkos_functions.cmake @@ -3,9 +3,9 @@ # kokkos_option # Validate options are given with correct case and define an internal -# upper-case version for use within +# upper-case version for use within -# +# # # @FUNCTION: kokkos_deprecated_list # @@ -62,7 +62,7 @@ FUNCTION(kokkos_option CAMEL_SUFFIX DEFAULT TYPE DOCSTRING) UNSET(${opt} CACHE) ELSE() MESSAGE(FATAL_ERROR "Matching option found for ${CAMEL_NAME} with the wrong case ${opt}. Please delete your CMakeCache.txt and change option to -D${CAMEL_NAME}=${${opt}}. This is now enforced to avoid hard-to-debug CMake cache inconsistencies.") - ENDIF() + ENDIF() ENDIF() ENDIF() ENDFOREACH() @@ -125,7 +125,7 @@ MACRO(kokkos_export_imported_tpl NAME) KOKKOS_APPEND_CONFIG_LINE("IF(NOT TARGET ${NAME})") KOKKOS_APPEND_CONFIG_LINE("ADD_LIBRARY(${NAME} UNKNOWN IMPORTED)") KOKKOS_APPEND_CONFIG_LINE("SET_TARGET_PROPERTIES(${NAME} PROPERTIES") - + GET_TARGET_PROPERTY(TPL_LIBRARY ${NAME} IMPORTED_LOCATION) IF(TPL_LIBRARY) KOKKOS_APPEND_CONFIG_LINE("IMPORTED_LOCATION ${TPL_LIBRARY}") @@ -198,7 +198,7 @@ MACRO(kokkos_import_tpl NAME) # I have still been getting errors about ROOT variables being ignored # I'm not sure if this is a scope issue - but make sure # the policy is set before we do any find_package calls - IF(${CMAKE_VERSION} VERSION_GREATER_EQUAL "3.12.0") + IF(${CMAKE_VERSION} VERSION_GREATER_EQUAL "3.12.0") CMAKE_POLICY(SET CMP0074 NEW) ENDIF() @@ -341,11 +341,12 @@ ENDMACRO() # default, custom paths are prioritized over system paths. The searched # order is: # 1. _ROOT variable -# 2. Kokkos__DIR variable -# 3. Locations in the PATHS option -# 4. Default system paths, if allowed. +# 2. _ROOT environment variable +# 3. Kokkos__DIR variable +# 4. Locations in the PATHS option +# 5. Default system paths, if allowed. # -# Default system paths are allowed if none of options (1)-(3) are specified +# Default system paths are allowed if none of options (1)-(4) are specified # or if default paths are specifically allowed via ALLOW_SYSTEM_PATH_FALLBACK # # Usage:: @@ -387,33 +388,29 @@ MACRO(kokkos_find_header VAR_NAME HEADER TPL_NAME) "PATHS" ${ARGN}) - SET(${HEADER}_FOUND FALSE) + SET(${VAR_NAME} "${VARNAME}-NOTFOUND") SET(HAVE_CUSTOM_PATHS FALSE) - IF(NOT ${HEADER}_FOUND AND DEFINED ${TPL_NAME}_ROOT) - #ONLY look in the root directory - FIND_PATH(${VAR_NAME} ${HEADER} PATHS ${${TPL_NAME}_ROOT}/include NO_DEFAULT_PATH) - SET(HAVE_CUSTOM_PATHS TRUE) - ENDIF() - IF(NOT ${HEADER}_FOUND AND DEFINED KOKKOS_${TPL_NAME}_DIR) - #ONLY look in the root directory - FIND_PATH(${VAR_NAME} ${HEADER} PATHS ${KOKKOS_${TPL_NAME}_DIR}/include NO_DEFAULT_PATH) + IF(DEFINED ${TPL_NAME}_ROOT OR + DEFINED ENV{${TPL_NAME}_ROOT} OR + DEFINED KOKKOS_${TPL_NAME}_DIR OR + TPL_PATHS) + FIND_PATH(${VAR_NAME} ${HEADER} + PATHS + ${${TPL_NAME}_ROOT} + $ENV{${TPL_NAME}_ROOT} + ${KOKKOS_${TPL_NAME}_DIR} + ${TPL_PATHS} + PATH_SUFFIXES include + NO_DEFAULT_PATH) SET(HAVE_CUSTOM_PATHS TRUE) ENDIF() - IF (NOT ${HEADER}_FOUND AND TPL_PATHS) - #we got custom paths - #ONLY look in these paths and nowhere else - FIND_PATH(${VAR_NAME} ${HEADER} PATHS ${TPL_PATHS} NO_DEFAULT_PATH) - SET(HAVE_CUSTOM_PATHS TRUE) + IF(NOT HAVE_CUSTOM_PATHS OR TPL_ALLOW_SYSTEM_PATH_FALLBACK) + #No-op if ${VAR_NAME} set by previous call + FIND_PATH(${VAR_NAME} ${HEADER}) ENDIF() - IF (NOT HAVE_CUSTOM_PATHS OR TPL_ALLOW_SYSTEM_PATH_FALLBACK) - #Now go ahead and look in system paths - IF (NOT ${HEADER}_FOUND) - FIND_PATH(${VAR_NAME} ${HEADER}) - ENDIF() - ENDIF() ENDMACRO() # @@ -424,9 +421,10 @@ ENDMACRO() # default, custom paths are prioritized over system paths. The search # order is: # 1. _ROOT variable -# 2. Kokkos__DIR variable -# 3. Locations in the PATHS option -# 4. Default system paths, if allowed. +# 2. _ROOT environment variable +# 3. Kokkos__DIR variable +# 4. Locations in the PATHS option +# 5. Default system paths, if allowed. # # Default system paths are allowed if none of options (1)-(3) are specified # or if default paths are specifically allowed via ALLOW_SYSTEM_PATH_FALLBACK @@ -439,6 +437,7 @@ ENDMACRO() # # [ALLOW_SYSTEM_PATH_FALLBACK] # [PATHS path1 [path2 ...]] +# [SUFFIXES suffix1 [suffix2 ...]] # ) # # ```` @@ -463,39 +462,46 @@ ENDMACRO() # # Custom paths to search for the library # +# ``SUFFIXES`` +# +# Suffixes appended to PATHS when attempting to locate +# the library. Defaults to {lib, lib64}. +# MACRO(kokkos_find_library VAR_NAME LIB TPL_NAME) CMAKE_PARSE_ARGUMENTS(TPL "ALLOW_SYSTEM_PATH_FALLBACK" "" - "PATHS" + "PATHS;SUFFIXES" ${ARGN}) - SET(${LIB}_FOUND FALSE) - SET(HAVE_CUSTOM_PATHS FALSE) - IF(NOT ${LIB}_FOUND AND DEFINED ${TPL_NAME}_ROOT) - FIND_LIBRARY(${VAR_NAME} ${LIB} PATHS ${${TPL_NAME}_ROOT}/lib ${${TPL_NAME}_ROOT}/lib64 NO_DEFAULT_PATH) - SET(HAVE_CUSTOM_PATHS TRUE) + IF(NOT TPL_SUFFIXES) + SET(TPL_SUFFIXES lib lib64) ENDIF() - IF(NOT ${LIB}_FOUND AND DEFINED KOKKOS_${TPL_NAME}_DIR) - #we got root paths, only look in these paths and nowhere else - FIND_LIBRARY(${VAR_NAME} ${LIB} PATHS ${KOKKOS_${TPL_NAME}_DIR}/lib ${KOKKOS_${TPL_NAME}_DIR}/lib64 NO_DEFAULT_PATH) - SET(HAVE_CUSTOM_PATHS TRUE) - ENDIF() + SET(${VAR_NAME} "${VARNAME}-NOTFOUND") + SET(HAVE_CUSTOM_PATHS FALSE) - IF (NOT ${LIB}_FOUND AND TPL_PATHS) - #we got custom paths, only look in these paths and nowhere else - FIND_LIBRARY(${VAR_NAME} ${LIB} PATHS ${TPL_PATHS} NO_DEFAULT_PATH) + IF(DEFINED ${TPL_NAME}_ROOT OR + DEFINED ENV{${TPL_NAME}_ROOT} OR + DEFINED KOKKOS_${TPL_NAME}_DIR OR + TPL_PATHS) + FIND_LIBRARY(${VAR_NAME} ${LIB} + PATHS + ${${TPL_NAME}_ROOT} + $ENV{${TPL_NAME}_ROOT} + ${KOKKOS_${TPL_NAME}_DIR} + ${TPL_PATHS} + PATH_SUFFIXES + ${TPL_SUFFIXES} + NO_DEFAULT_PATH) SET(HAVE_CUSTOM_PATHS TRUE) ENDIF() - - IF (NOT HAVE_CUSTOM_PATHS OR TPL_ALLOW_SYSTEM_PATH_FALLBACK) - IF (NOT ${LIB}_FOUND) - #Now go ahead and look in system paths - FIND_LIBRARY(${VAR_NAME} ${LIB}) - ENDIF() + IF(NOT HAVE_CUSTOM_PATHS OR TPL_ALLOW_SYSTEM_PATH_FALLBACK) + #No-op if ${VAR_NAME} set by previous call + FIND_LIBRARY(${VAR_NAME} ${LIB} PATH_SUFFIXES ${TPL_SUFFIXES}) ENDIF() + ENDMACRO() # @@ -510,26 +516,28 @@ ENDMACRO() # # INTERFACE # ALLOW_SYSTEM_PATH_FALLBACK -# LIBRARY -# LINK_LIBRARIES ... -# COMPILE_OPTIONS ... -# LINK_OPTIONS ... +# MODULE_NAME +# IMPORTED_NAME +# LIBRARY +# LIBRARIES ... +# LIBRARY_PATHS ... +# LIBRARY_SUFFIXES ... +# HEADER +# HEADERS ... +# HEADER_PATHS ... +# ) # # ``INTERFACE`` # # If specified, this TPL will build an INTERFACE library rather than an # IMPORTED target # -# ``ALLOW_SYSTEM_PATH_FALLBACK" +# ``ALLOW_SYSTEM_PATH_FALLBACK`` # # If custom paths are given and the library is not found # should we be allowed to search default system paths # or error out if not found in given paths. # -# ``LIBRARY `` -# -# If specified, this gives the name of the library to look for -# # ``MODULE_NAME `` # # If specified, the name of the enclosing module passed to @@ -541,29 +549,42 @@ ENDMACRO() # If specified, this gives the name of the target to build. # Defaults to Kokkos:: # +# ``LIBRARY `` +# +# If specified, this gives the name of the library to look for +# +# ``LIBRARIES ...`` +# +# If specified, this gives a list of libraries to find for the package +# # ``LIBRARY_PATHS ...`` # -# If specified, this gives a list of paths to search for the library -# If not given, _ROOT/lib and _ROOT/lib64 will be searched. +# If specified, this gives a list of paths to search for the library. +# If not given, _ROOT will be searched. # -# ``HEADER_PATHS ...`` +# ``LIBRARY_SUFFIXES ...`` # -# If specified, this gives a list of paths to search for the headers -# If not given, _ROOT/include and _ROOT/include will be searched. +# Suffixes appended to LIBRARY_PATHS when attempting to locate +# libraries. If not given, defaults to {lib, lib64}. +# +# ``HEADER `` +# +# If specified, this gives the name of a header to to look for # # ``HEADERS ...`` # # If specified, this gives a list of headers to find for the package # -# ``LIBRARIES ...`` +# ``HEADER_PATHS ...`` # -# If specified, this gives a list of libraries to find for the package +# If specified, this gives a list of paths to search for the headers +# If not given, _ROOT/include and _ROOT/include will be searched. # MACRO(kokkos_find_imported NAME) CMAKE_PARSE_ARGUMENTS(TPL "INTERFACE;ALLOW_SYSTEM_PATH_FALLBACK" - "HEADER;LIBRARY;IMPORTED_NAME;MODULE_NAME" - "HEADER_PATHS;LIBRARY_PATHS;HEADERS;LIBRARIES" + "IMPORTED_NAME;MODULE_NAME;LIBRARY;HEADER" + "LIBRARIES;LIBRARY_PATHS;LIBRARY_SUFFIXES;HEADERS;HEADER_PATHS" ${ARGN}) IF(NOT TPL_MODULE_NAME) @@ -584,6 +605,10 @@ MACRO(kokkos_find_imported NAME) ENDIF() ENDIF() + IF (NOT TPL_LIBRARY_SUFFIXES) + SET(TPL_LIBRARY_SUFFIXES lib lib64) + ENDIF() + SET(${NAME}_INCLUDE_DIRS) IF (TPL_HEADER) KOKKOS_FIND_HEADER(${NAME}_INCLUDE_DIRS ${TPL_HEADER} ${NAME} ${ALLOW_PATH_FALLBACK_OPT} PATHS ${TPL_HEADER_PATHS}) @@ -598,16 +623,22 @@ MACRO(kokkos_find_imported NAME) SET(${NAME}_LIBRARY) IF(TPL_LIBRARY) - KOKKOS_FIND_LIBRARY(${NAME}_LIBRARY ${TPL_LIBRARY} ${NAME} ${ALLOW_PATH_FALLBACK_OPT} PATHS ${TPL_LIBRARY_PATHS}) + KOKKOS_FIND_LIBRARY(${NAME}_LIBRARY ${TPL_LIBRARY} ${NAME} + ${ALLOW_PATH_FALLBACK_OPT} + PATHS ${TPL_LIBRARY_PATHS} + SUFFIXES ${TPL_LIBRARY_SUFFIXES}) ENDIF() SET(${NAME}_FOUND_LIBRARIES) FOREACH(LIB ${TPL_LIBRARIES}) - KOKKOS_FIND_LIBRARY(${LIB}_LOCATION ${LIB} ${NAME} ${ALLOW_PATH_FALLBACK_OPT} PATHS ${TPL_LIBRARY_PATHS}) + KOKKOS_FIND_LIBRARY(${LIB}_LOCATION ${LIB} ${NAME} + ${ALLOW_PATH_FALLBACK_OPT} + PATHS ${TPL_LIBRARY_PATHS} + SUFFIXES ${TPL_LIBRARY_SUFFIXES}) IF(${LIB}_LOCATION) LIST(APPEND ${NAME}_FOUND_LIBRARIES ${${LIB}_LOCATION}) ELSE() - SET(${NAME}_FOUND_LIBRARIES ${${LIB}_LOCATION}) + SET(${NAME}_FOUND_LIBRARIES ${${LIB}_LOCATION}) BREAK() ENDIF() ENDFOREACH() @@ -629,6 +660,13 @@ MACRO(kokkos_find_imported NAME) MARK_AS_ADVANCED(${NAME}_INCLUDE_DIRS ${NAME}_FOUND_LIBRARIES ${NAME}_LIBRARY) + #this is so much fun on a Cray system + #/usr/include should never be added as a -isystem include + #this freaks out the compiler include search order + IF (KOKKOS_IS_CRAYPE) + LIST(REMOVE_ITEM ${NAME}_INCLUDE_DIRS "/usr/include") + ENDIF() + IF (${TPL_MODULE_NAME}_FOUND) SET(IMPORT_TYPE) IF (TPL_INTERFACE) @@ -698,3 +736,66 @@ FUNCTION(kokkos_link_tpl TARGET) ENDIF() ENDFUNCTION() +FUNCTION(COMPILER_SPECIFIC_OPTIONS_HELPER) + SET(COMPILERS NVIDIA PGI XL DEFAULT Cray Intel Clang AppleClang GNU) + CMAKE_PARSE_ARGUMENTS( + PARSE + "LINK_OPTIONS;COMPILE_OPTIONS;COMPILE_DEFINITIONS;LINK_LIBRARIES" + "" + "${COMPILERS}" + ${ARGN}) + IF(PARSE_UNPARSED_ARGUMENTS) + MESSAGE(SEND_ERROR "'${PARSE_UNPARSED_ARGUMENTS}' argument(s) not recognized when providing compiler specific options") + ENDIF() + + SET(COMPILER ${KOKKOS_CXX_COMPILER_ID}) + + SET(COMPILER_SPECIFIC_FLAGS_TMP) + FOREACH(COMP ${COMPILERS}) + IF (COMPILER STREQUAL "${COMP}") + IF (PARSE_${COMPILER}) + IF (NOT "${PARSE_${COMPILER}}" STREQUAL "NO-VALUE-SPECIFIED") + SET(COMPILER_SPECIFIC_FLAGS_TMP ${PARSE_${COMPILER}}) + ENDIF() + ELSEIF(PARSE_DEFAULT) + SET(COMPILER_SPECIFIC_FLAGS_TMP ${PARSE_DEFAULT}) + ENDIF() + ENDIF() + ENDFOREACH() + + IF (PARSE_COMPILE_OPTIONS) + # The funky logic here is for future handling of argument deduplication + # If we naively pass multiple -Xcompiler flags to target_compile_options + # -Xcompiler will get deduplicated and break the build + IF ("-Xcompiler" IN_LIST COMPILER_SPECIFIC_FLAGS_TMP) + LIST(REMOVE_ITEM COMPILER_SPECIFIC_FLAGS_TMP "-Xcompiler") + GLOBAL_APPEND(KOKKOS_XCOMPILER_OPTIONS ${COMPILER_SPECIFIC_FLAGS_TMP}) + ELSE() + GLOBAL_APPEND(KOKKOS_COMPILE_OPTIONS ${COMPILER_SPECIFIC_FLAGS_TMP}) + ENDIF() + ENDIF() + + IF (PARSE_LINK_OPTIONS) + GLOBAL_APPEND(KOKKOS_LINK_OPTIONS ${COMPILER_SPECIFIC_FLAGS_TMP}) + ENDIF() + + IF (PARSE_COMPILE_DEFINITIONS) + GLOBAL_APPEND(KOKKOS_COMPILE_DEFINITIONS ${COMPILER_SPECIFIC_FLAGS_TMP}) + ENDIF() + + IF (PARSE_LINK_LIBRARIES) + GLOBAL_APPEND(KOKKOS_LINK_LIBRARIES ${COMPILER_SPECIFIC_FLAGS_TMP}) + ENDIF() +ENDFUNCTION(COMPILER_SPECIFIC_OPTIONS_HELPER) + +FUNCTION(COMPILER_SPECIFIC_FLAGS) + COMPILER_SPECIFIC_OPTIONS_HELPER(${ARGN} COMPILE_OPTIONS LINK_OPTIONS) +ENDFUNCTION(COMPILER_SPECIFIC_FLAGS) + +FUNCTION(COMPILER_SPECIFIC_DEFS) + COMPILER_SPECIFIC_OPTIONS_HELPER(${ARGN} COMPILE_DEFINITIONS) +ENDFUNCTION(COMPILER_SPECIFIC_DEFS) + +FUNCTION(COMPILER_SPECIFIC_LIBS) + COMPILER_SPECIFIC_OPTIONS_HELPER(${ARGN} LINK_LIBRARIES) +ENDFUNCTION(COMPILER_SPECIFIC_LIBS) diff --git a/lib/kokkos/cmake/kokkos_install.cmake b/lib/kokkos/cmake/kokkos_install.cmake index 1e4a5a2aad..6a39590f03 100644 --- a/lib/kokkos/cmake/kokkos_install.cmake +++ b/lib/kokkos/cmake/kokkos_install.cmake @@ -31,12 +31,11 @@ IF (NOT KOKKOS_HAS_TRILINOS) ELSE() CONFIGURE_FILE(cmake/KokkosConfigCommon.cmake.in ${Kokkos_BINARY_DIR}/KokkosConfigCommon.cmake @ONLY) file(READ ${Kokkos_BINARY_DIR}/KokkosConfigCommon.cmake KOKKOS_CONFIG_COMMON) - file(APPEND "${CMAKE_CURRENT_BINARY_DIR}/CMakeFiles/KokkosConfig_install.cmake" ${KOKKOS_CONFIG_COMMON}) + file(APPEND "${CMAKE_CURRENT_BINARY_DIR}/CMakeFiles/KokkosConfig_install.cmake" "${KOKKOS_CONFIG_COMMON}") + CONFIGURE_FILE(cmake/KokkosTrilinosConfig.cmake.in ${Kokkos_BINARY_DIR}/KokkosTrilinosConfig.cmake @ONLY) + file(READ ${Kokkos_BINARY_DIR}/KokkosTrilinosConfig.cmake KOKKOS_TRILINOS_CONFIG) + file(APPEND "${CMAKE_CURRENT_BINARY_DIR}/CMakeFiles/KokkosConfig_install.cmake" "${KOKKOS_TRILINOS_CONFIG}") ENDIF() -# build and install pkgconfig file -CONFIGURE_FILE(core/src/kokkos.pc.in kokkos.pc @ONLY) -INSTALL(FILES ${CMAKE_CURRENT_BINARY_DIR}/kokkos.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig) - INSTALL(FILES ${CMAKE_CURRENT_BINARY_DIR}/KokkosCore_config.h DESTINATION ${KOKKOS_HEADER_DIR}) diff --git a/lib/kokkos/cmake/kokkos_test_cxx_std.cmake b/lib/kokkos/cmake/kokkos_test_cxx_std.cmake index c264517abe..603b4b3d7a 100644 --- a/lib/kokkos/cmake/kokkos_test_cxx_std.cmake +++ b/lib/kokkos/cmake/kokkos_test_cxx_std.cmake @@ -14,12 +14,12 @@ FUNCTION(kokkos_set_cxx_standard_feature standard) ENDIF() ELSEIF(CMAKE_CXX_EXTENSIONS) IF(KOKKOS_DONT_ALLOW_EXTENSIONS) - MESSAGE(FATAL_ERROR "The chosen configuration does not support CXX extensions flags: ${KOKKOS_DONT_ALLOW_EXTENSIONS}. Must set CMAKE_CXX_EXTENSIONS=OFF to continue") + MESSAGE(FATAL_ERROR "The chosen configuration does not support CXX extensions flags: ${KOKKOS_DONT_ALLOW_EXTENSIONS}. Must set CMAKE_CXX_EXTENSIONS=OFF to continue") ELSE() GLOBAL_SET(KOKKOS_USE_CXX_EXTENSIONS ON) ENDIF() ELSE() - #For trilinos, we need to make sure downstream projects + #For trilinos, we need to make sure downstream projects GLOBAL_SET(KOKKOS_USE_CXX_EXTENSIONS OFF) ENDIF() @@ -29,6 +29,10 @@ FUNCTION(kokkos_set_cxx_standard_feature standard) ELSEIF(NOT KOKKOS_USE_CXX_EXTENSIONS AND ${STANDARD_NAME}) MESSAGE(STATUS "Using ${${STANDARD_NAME}} for C++${standard} standard as feature") GLOBAL_SET(KOKKOS_CXX_STANDARD_FEATURE ${FEATURE_NAME}) + ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL "MSVC") + #MSVC doesn't need a command line flag, that doesn't mean it has no support + MESSAGE(STATUS "Using no flag for C++${standard} standard as feature") + GLOBAL_SET(KOKKOS_CXX_STANDARD_FEATURE ${FEATURE_NAME}) ELSE() #nope, we can't do anything here MESSAGE(WARNING "C++${standard} is not supported as a compiler feature. We will choose custom flags for now, but this behavior has been deprecated. Please open an issue at https://github.com/kokkos/kokkos/issues reporting that ${KOKKOS_CXX_COMPILER_ID} ${KOKKOS_CXX_COMPILER_VERSION} failed for ${KOKKOS_CXX_STANDARD}, preferrably including your CMake command.") @@ -119,6 +123,9 @@ IF (NOT KOKKOS_CXX_STANDARD_FEATURE) ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL Intel) INCLUDE(${KOKKOS_SRC_PATH}/cmake/intel.cmake) kokkos_set_intel_flags(${KOKKOS_CXX_STANDARD} ${KOKKOS_CXX_INTERMEDIATE_STANDARD}) + ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL "MSVC") + INCLUDE(${KOKKOS_SRC_PATH}/cmake/msvc.cmake) + kokkos_set_msvc_flags(${KOKKOS_CXX_STANDARD} ${KOKKOS_CXX_INTERMEDIATE_STANDARD}) ELSE() INCLUDE(${KOKKOS_SRC_PATH}/cmake/gnu.cmake) kokkos_set_gnu_flags(${KOKKOS_CXX_STANDARD} ${KOKKOS_CXX_INTERMEDIATE_STANDARD}) @@ -128,9 +135,9 @@ IF (NOT KOKKOS_CXX_STANDARD_FEATURE) IF (DEFINED CXX_STD_FLAGS_ACCEPTED) UNSET(CXX_STD_FLAGS_ACCEPTED CACHE) ENDIF() - CHECK_CXX_COMPILER_FLAG(${KOKKOS_CXX_STANDARD_FLAG} CXX_STD_FLAGS_ACCEPTED) + CHECK_CXX_COMPILER_FLAG("${KOKKOS_CXX_STANDARD_FLAG}" CXX_STD_FLAGS_ACCEPTED) IF (NOT CXX_STD_FLAGS_ACCEPTED) - CHECK_CXX_COMPILER_FLAG(${KOKKOS_CXX_INTERMEDIATE_STANDARD_FLAG} CXX_INT_STD_FLAGS_ACCEPTED) + CHECK_CXX_COMPILER_FLAG("${KOKKOS_CXX_INTERMEDIATE_STANDARD_FLAG}" CXX_INT_STD_FLAGS_ACCEPTED) IF (NOT CXX_INT_STD_FLAGS_ACCEPTED) MESSAGE(FATAL_ERROR "${KOKKOS_CXX_COMPILER_ID} did not accept ${KOKKOS_CXX_STANDARD_FLAG} or ${KOKKOS_CXX_INTERMEDIATE_STANDARD_FLAG}. You likely need to reduce the level of the C++ standard from ${KOKKOS_CXX_STANDARD}") ENDIF() diff --git a/lib/kokkos/cmake/kokkos_tpls.cmake b/lib/kokkos/cmake/kokkos_tpls.cmake index 181a497d52..76efd42847 100644 --- a/lib/kokkos/cmake/kokkos_tpls.cmake +++ b/lib/kokkos/cmake/kokkos_tpls.cmake @@ -15,6 +15,10 @@ KOKKOS_TPL_OPTION(CUDA Off) KOKKOS_TPL_OPTION(LIBRT Off) KOKKOS_TPL_OPTION(LIBDL On) +IF(KOKKOS_ENABLE_PROFILING AND NOT KOKKOS_ENABLE_LIBDL) + MESSAGE(SEND_ERROR "Kokkos_ENABLE_PROFILING requires Kokkos_ENABLE_LIBDL=ON") +ENDIF() + IF(Trilinos_ENABLE_Kokkos AND TPL_ENABLE_HPX) SET(HPX_DEFAULT ON) ELSE() diff --git a/lib/kokkos/cmake/kokkos_tribits.cmake b/lib/kokkos/cmake/kokkos_tribits.cmake index d2317d2446..1c3b704ada 100644 --- a/lib/kokkos/cmake/kokkos_tribits.cmake +++ b/lib/kokkos/cmake/kokkos_tribits.cmake @@ -43,6 +43,8 @@ MACRO(KOKKOS_SUBPACKAGE NAME) SET(PACKAGE_NAME ${PACKAGE_NAME}${NAME}) STRING(TOUPPER ${PACKAGE_NAME} PACKAGE_NAME_UC) SET(${PACKAGE_NAME}_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}) + #ADD_INTERFACE_LIBRARY(PACKAGE_${PACKAGE_NAME}) + #GLOBAL_SET(${PACKAGE_NAME}_LIBS "") endif() ENDMACRO() @@ -114,57 +116,63 @@ MACRO(KOKKOS_INTERNAL_ADD_LIBRARY_INSTALL LIBRARY_NAME) VERIFY_EMPTY(KOKKOS_ADD_LIBRARY ${PARSE_UNPARSED_ARGUMENTS}) ENDMACRO() -FUNCTION(KOKKOS_ADD_EXECUTABLE EXE_NAME) +FUNCTION(KOKKOS_ADD_EXECUTABLE ROOT_NAME) if (KOKKOS_HAS_TRILINOS) - TRIBITS_ADD_EXECUTABLE(${EXE_NAME} ${ARGN}) + TRIBITS_ADD_EXECUTABLE(${ROOT_NAME} ${ARGN}) else() - CMAKE_PARSE_ARGUMENTS(PARSE + CMAKE_PARSE_ARGUMENTS(PARSE "TESTONLY" "" "SOURCES;TESTONLYLIBS" ${ARGN}) + SET(EXE_NAME ${PACKAGE_NAME}_${ROOT_NAME}) ADD_EXECUTABLE(${EXE_NAME} ${PARSE_SOURCES}) IF (PARSE_TESTONLYLIBS) - TARGET_LINK_LIBRARIES(${EXE_NAME} ${PARSE_TESTONLYLIBS}) + TARGET_LINK_LIBRARIES(${EXE_NAME} PRIVATE ${PARSE_TESTONLYLIBS}) ENDIF() VERIFY_EMPTY(KOKKOS_ADD_EXECUTABLE ${PARSE_UNPARSED_ARGUMENTS}) + #All executables must link to all the kokkos targets + #This is just private linkage because exe is final + TARGET_LINK_LIBRARIES(${EXE_NAME} PRIVATE kokkos) endif() ENDFUNCTION() -IF(NOT TARGET check) - ADD_CUSTOM_TARGET(check COMMAND ${CMAKE_CTEST_COMMAND} -VV -C ${CMAKE_CFG_INTDIR}) -ENDIF() - - FUNCTION(KOKKOS_ADD_EXECUTABLE_AND_TEST ROOT_NAME) IF (KOKKOS_HAS_TRILINOS) TRIBITS_ADD_EXECUTABLE_AND_TEST( - ${ROOT_NAME} - TESTONLYLIBS kokkos_gtest + ${ROOT_NAME} + TESTONLYLIBS kokkos_gtest ${ARGN} NUM_MPI_PROCS 1 COMM serial mpi FAIL_REGULAR_EXPRESSION " FAILED " ) ELSE() - CMAKE_PARSE_ARGUMENTS(PARSE + CMAKE_PARSE_ARGUMENTS(PARSE "" "" "SOURCES;CATEGORIES" ${ARGN}) VERIFY_EMPTY(KOKKOS_ADD_EXECUTABLE_AND_TEST ${PARSE_UNPARSED_ARGUMENTS}) - SET(EXE_NAME ${PACKAGE_NAME}_${ROOT_NAME}) - KOKKOS_ADD_TEST_EXECUTABLE(${EXE_NAME} + KOKKOS_ADD_TEST_EXECUTABLE(${ROOT_NAME} SOURCES ${PARSE_SOURCES} ) - KOKKOS_ADD_TEST(NAME ${ROOT_NAME} - EXE ${EXE_NAME} + KOKKOS_ADD_TEST(NAME ${ROOT_NAME} + EXE ${ROOT_NAME} FAIL_REGULAR_EXPRESSION " FAILED " ) ENDIF() ENDFUNCTION() +FUNCTION(KOKKOS_SET_EXE_PROPERTY ROOT_NAME) + SET(TARGET_NAME ${PACKAGE_NAME}_${ROOT_NAME}) + IF (NOT TARGET ${TARGET_NAME}) + MESSAGE(SEND_ERROR "No target ${TARGET_NAME} exists - cannot set target properties") + ENDIF() + SET_PROPERTY(TARGET ${TARGET_PROPERTY} PROPERTY ${ARGN}) +ENDFUNCTION() + MACRO(KOKKOS_SETUP_BUILD_ENVIRONMENT) INCLUDE(${KOKKOS_SRC_PATH}/cmake/kokkos_compiler_id.cmake) INCLUDE(${KOKKOS_SRC_PATH}/cmake/kokkos_enable_devices.cmake) @@ -178,20 +186,17 @@ MACRO(KOKKOS_SETUP_BUILD_ENVIRONMENT) INCLUDE(${KOKKOS_SRC_PATH}/cmake/kokkos_corner_cases.cmake) ENDMACRO() -MACRO(KOKKOS_ADD_TEST_EXECUTABLE EXE_NAME) - CMAKE_PARSE_ARGUMENTS(PARSE +MACRO(KOKKOS_ADD_TEST_EXECUTABLE ROOT_NAME) + CMAKE_PARSE_ARGUMENTS(PARSE "" "" "SOURCES" ${ARGN}) - KOKKOS_ADD_EXECUTABLE(${EXE_NAME} + KOKKOS_ADD_EXECUTABLE(${ROOT_NAME} SOURCES ${PARSE_SOURCES} ${PARSE_UNPARSED_ARGUMENTS} TESTONLYLIBS kokkos_gtest ) - IF (NOT KOKKOS_HAS_TRILINOS) - ADD_DEPENDENCIES(check ${EXE_NAME}) - ENDIF() ENDMACRO() MACRO(KOKKOS_PACKAGE_POSTPROCESS) @@ -201,7 +206,7 @@ MACRO(KOKKOS_PACKAGE_POSTPROCESS) ENDMACRO() FUNCTION(KOKKOS_SET_LIBRARY_PROPERTIES LIBRARY_NAME) - CMAKE_PARSE_ARGUMENTS(PARSE + CMAKE_PARSE_ARGUMENTS(PARSE "PLAIN_STYLE" "" "" @@ -230,6 +235,15 @@ FUNCTION(KOKKOS_SET_LIBRARY_PROPERTIES LIBRARY_NAME) $<$:${KOKKOS_COMPILE_OPTIONS}> ) + TARGET_COMPILE_DEFINITIONS( + ${LIBRARY_NAME} PUBLIC + $<$:${KOKKOS_COMPILE_DEFINITIONS}> + ) + + TARGET_LINK_LIBRARIES( + ${LIBRARY_NAME} PUBLIC ${KOKKOS_LINK_LIBRARIES} + ) + IF (KOKKOS_ENABLE_CUDA) TARGET_COMPILE_OPTIONS( ${LIBRARY_NAME} @@ -240,11 +254,18 @@ FUNCTION(KOKKOS_SET_LIBRARY_PROPERTIES LIBRARY_NAME) LIST(APPEND NODEDUP_CUDAFE_OPTIONS -Xcudafe ${OPT}) ENDFOREACH() TARGET_COMPILE_OPTIONS( - ${LIBRARY_NAME} + ${LIBRARY_NAME} PUBLIC $<$:${NODEDUP_CUDAFE_OPTIONS}> ) ENDIF() + IF (KOKKOS_ENABLE_HIP) + TARGET_COMPILE_OPTIONS( + ${LIBRARY_NAME} + PUBLIC $<$:${KOKKOS_AMDGPU_OPTIONS}> + ) + ENDIF() + LIST(LENGTH KOKKOS_XCOMPILER_OPTIONS XOPT_LENGTH) IF (XOPT_LENGTH GREATER 1) MESSAGE(FATAL_ERROR "CMake deduplication does not allow multiple -Xcompiler flags (${KOKKOS_XCOMPILER_OPTIONS}): will require Kokkos to upgrade to minimum 3.12") @@ -253,12 +274,12 @@ FUNCTION(KOKKOS_SET_LIBRARY_PROPERTIES LIBRARY_NAME) SET(NODEDUP_XCOMPILER_OPTIONS) FOREACH(OPT ${KOKKOS_XCOMPILER_OPTIONS}) #I have to do this for now because we can't guarantee 3.12 support - #I really should do this with the shell option - LIST(APPEND NODEDUP_XCOMPILER_OPTIONS -Xcompiler) - LIST(APPEND NODEDUP_XCOMPILER_OPTIONS ${OPT}) + #I really should do this with the shell option + LIST(APPEND NODEDUP_XCOMPILER_OPTIONS -Xcompiler) + LIST(APPEND NODEDUP_XCOMPILER_OPTIONS ${OPT}) ENDFOREACH() TARGET_COMPILE_OPTIONS( - ${LIBRARY_NAME} + ${LIBRARY_NAME} PUBLIC $<$:${NODEDUP_XCOMPILER_OPTIONS}> ) ENDIF() @@ -276,7 +297,7 @@ FUNCTION(KOKKOS_SET_LIBRARY_PROPERTIES LIBRARY_NAME) ENDFUNCTION() FUNCTION(KOKKOS_INTERNAL_ADD_LIBRARY LIBRARY_NAME) - CMAKE_PARSE_ARGUMENTS(PARSE + CMAKE_PARSE_ARGUMENTS(PARSE "STATIC;SHARED" "" "HEADERS;SOURCES" @@ -362,7 +383,7 @@ FUNCTION(KOKKOS_LIB_INCLUDE_DIRECTORIES TARGET) #ignore the target, tribits doesn't do anything directly with targets TRIBITS_INCLUDE_DIRECTORIES(${ARGN}) ELSE() #append to a list for later - KOKKOS_LIB_TYPE(${TARGET} INCTYPE) + KOKKOS_LIB_TYPE(${TARGET} INCTYPE) FOREACH(DIR ${ARGN}) TARGET_INCLUDE_DIRECTORIES(${TARGET} ${INCTYPE} $) ENDFOREACH() @@ -390,3 +411,15 @@ MACRO(KOKKOS_ADD_TEST_DIRECTORIES) ENDIF() ENDIF() ENDMACRO() + +MACRO(KOKKOS_ADD_EXAMPLE_DIRECTORIES) + if (KOKKOS_HAS_TRILINOS) + TRIBITS_ADD_EXAMPLE_DIRECTORIES(${ARGN}) + else() + IF(KOKKOS_ENABLE_EXAMPLES) + FOREACH(EXAMPLE_DIR ${ARGN}) + ADD_SUBDIRECTORY(${EXAMPLE_DIR}) + ENDFOREACH() + ENDIF() + endif() +ENDMACRO() diff --git a/lib/kokkos/cmake/msvc.cmake b/lib/kokkos/cmake/msvc.cmake new file mode 100644 index 0000000000..85421bdbaa --- /dev/null +++ b/lib/kokkos/cmake/msvc.cmake @@ -0,0 +1,11 @@ + +FUNCTION(kokkos_set_msvc_flags full_standard int_standard) + IF (CMAKE_CXX_EXTENSIONS) + SET(KOKKOS_CXX_STANDARD_FLAG "" PARENT_SCOPE) + SET(KOKKOS_CXX_INTERMEDIATE_STANDARD_FLAG "" PARENT_SCOPE) + ELSE() + SET(KOKKOS_CXX_STANDARD_FLAG "" PARENT_SCOPE) + SET(KOKKOS_CXX_INTERMEDIATE_STANDARD_FLAG "" PARENT_SCOPE) + ENDIF() +ENDFUNCTION() + diff --git a/lib/kokkos/cmake/tpls/FindTPLCUSPARSE.cmake b/lib/kokkos/cmake/tpls/FindTPLCUSPARSE.cmake index b8cee04804..a59868b73b 100644 --- a/lib/kokkos/cmake/tpls/FindTPLCUSPARSE.cmake +++ b/lib/kokkos/cmake/tpls/FindTPLCUSPARSE.cmake @@ -55,19 +55,9 @@ # Check for CUDA support -IF (NOT TPL_ENABLE_CUDA OR CUDA_VERSION VERSION_LESS "4.1") - MESSAGE(FATAL_ERROR "\nCUSPARSE: did not find acceptable version of CUDA libraries (4.1 or greater)") +IF (NOT TPL_ENABLE_CUDA) + MESSAGE(FATAL_ERROR "\nCUSPARSE requires CUDA") ELSE() - IF(CMAKE_VERSION VERSION_LESS "2.8.8") - # FindCUDA before CMake 2.8.8 does not find cusparse library; therefore, we must - find_library(CUDA_cusparse_LIBRARY - cusparse - HINTS ${CUDA_TOOLKIT_ROOT_DIR}/lib - ) - IF(CUDA_cusparse_LIBRARY STREQUAL "CUDA_cusparse_LIBRARY-NOTFOUND") - MESSAGE(FATAL_ERROR "\nCUSPARSE: could not find cuspasre library.") - ENDIF() - ENDIF() GLOBAL_SET(TPL_CUSPARSE_LIBRARY_DIRS) GLOBAL_SET(TPL_CUSPARSE_INCLUDE_DIRS ${TPL_CUDA_INCLUDE_DIRS}) GLOBAL_SET(TPL_CUSPARSE_LIBRARIES ${CUDA_cusparse_LIBRARY}) diff --git a/lib/kokkos/config/test_all_sandia b/lib/kokkos/config/test_all_sandia index d94c38cbc6..193a162a4e 100755 --- a/lib/kokkos/config/test_all_sandia +++ b/lib/kokkos/config/test_all_sandia @@ -76,19 +76,18 @@ CLANG_BUILD_LIST="Pthread,Serial,Pthread_Serial" CUDA_BUILD_LIST="Cuda_OpenMP,Cuda_Pthread,Cuda_Serial" CUDA_IBM_BUILD_LIST="Cuda_OpenMP,Cuda_Serial" -GCC_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wignored-qualifiers,-Wempty-body,-Wclobbered,-Wuninitialized" -IBM_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" -CLANG_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" -INTEL_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" -#CUDA_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" -CUDA_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Wsign-compare,-Wtype-limits,-Wuninitialized" +GCC_WARNING_FLAGS="-Wall,-Wunused-parameter,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wignored-qualifiers,-Wempty-body,-Wclobbered,-Wuninitialized" +IBM_WARNING_FLAGS="-Wall,-Wunused-parameter,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" +CLANG_WARNING_FLAGS="-Wall,-Wunused-parameter,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" +INTEL_WARNING_FLAGS="-Wall,-Wunused-parameter,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" +#CUDA_WARNING_FLAGS="-Wall,-Wunused-parameter,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized" +CUDA_WARNING_FLAGS="-Wall,-Wunused-parameter,-Wshadow,-pedantic,-Wsign-compare,-Wtype-limits,-Wuninitialized" PGI_WARNING_FLAGS="" # Default. Machine specific can override. DEBUG=False ARGS="" CUSTOM_BUILD_LIST="" -QTHREADS_PATH="" DRYRUN=False BUILD_ONLY=False declare -i NUM_JOBS_TO_RUN_IN_PARALLEL=1 @@ -114,9 +113,6 @@ do --kokkos-path*) KOKKOS_PATH="${key#*=}" ;; - --qthreads-path*) - QTHREADS_PATH="${key#*=}" - ;; --build-list*) CUSTOM_BUILD_LIST="${key#*=}" ;; @@ -417,8 +413,8 @@ if [ "$PRINT_HELP" = "True" ]; then echo "--build-list=BUILD,BUILD,BUILD..." echo " Provide a comma-separated list of builds instead of running all builds" echo " Valid items:" - echo " OpenMP, Pthread, Qthreads, Serial, OpenMP_Serial, Pthread_Serial" - echo " Qthreads_Serial, Cuda_OpenMP, Cuda_Pthread, Cuda_Serial" + echo " OpenMP, Pthread, Serial, OpenMP_Serial, Pthread_Serial" + echo " Cuda_OpenMP, Cuda_Pthread, Cuda_Serial" echo "" echo "ARGS: list of expressions matching compilers to test" @@ -483,33 +479,6 @@ for ARG in $ARGS; do done done -# Check if Qthreads build requested. -HAVE_QTHREADS_BUILD="False" -if [ -n "$CUSTOM_BUILD_LIST" ]; then - if [[ "$CUSTOM_BUILD_LIST" = *Qthreads* ]]; then - HAVE_QTHREADS_BUILD="True" - fi -else - for COMPILER_DATA in "${COMPILERS[@]}"; do - ARR=($COMPILER_DATA) - BUILD_LIST=${ARR[2]} - if [[ "$BUILD_LIST" = *Qthreads* ]]; then - HAVE_QTHREADS_BUILD="True" - fi - done -fi - -# Ensure Qthreads path is set if Qthreads build is requested. -if [ "$HAVE_QTHREADS_BUILD" = "True" ]; then - if [ -z "$QTHREADS_PATH" ]; then - echo "Need to supply Qthreads path (--qthreads-path) when testing Qthreads backend." >&2 - exit 1 - else - # Strip trailing slashes from path. - QTHREADS_PATH=$(echo $QTHREADS_PATH | sed 's/\/*$//') - fi -fi - # # Functions. # @@ -627,14 +596,6 @@ single_build_and_test() { local extra_args=--with-hwloc=$(dirname $(dirname $(which hwloc-info))) fi - if [[ "$build" = *Qthreads* ]]; then - if [[ "$build_type" = hwloc* ]]; then - local extra_args="$extra_args --qthreads-path=${QTHREADS_PATH}_hwloc" - else - local extra_args="$extra_args --qthreads-path=$QTHREADS_PATH" - fi - fi - if [[ "$OPT_FLAG" = "" ]]; then OPT_FLAG="-O3" fi diff --git a/lib/kokkos/containers/performance_tests/CMakeLists.txt b/lib/kokkos/containers/performance_tests/CMakeLists.txt index ca76808190..1011cb8fd1 100644 --- a/lib/kokkos/containers/performance_tests/CMakeLists.txt +++ b/lib/kokkos/containers/performance_tests/CMakeLists.txt @@ -5,58 +5,42 @@ KOKKOS_INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR}/../src ) IF(Kokkos_ENABLE_CUDA) SET(SOURCES - TestMain.cpp + TestMain.cpp TestCuda.cpp ) - KOKKOS_ADD_TEST_EXECUTABLE( PerfTestExec_Cuda + KOKKOS_ADD_EXECUTABLE_AND_TEST( PerformanceTest_Cuda SOURCES ${SOURCES} ) - - KOKKOS_ADD_TEST( NAME PerformanceTest_Cuda - EXE PerfTestExec_Cuda - ) ENDIF() IF(Kokkos_ENABLE_PTHREAD) SET(SOURCES - TestMain.cpp + TestMain.cpp TestThreads.cpp ) - KOKKOS_ADD_TEST_EXECUTABLE( PerfTestExec_Threads + KOKKOS_ADD_EXECUTABLE_AND_TEST( PerformanceTest_Threads SOURCES ${SOURCES} ) - - KOKKOS_ADD_TEST( NAME PerformanceTest_Threads - EXE PerfTestExec_Threads - ) ENDIF() IF(Kokkos_ENABLE_OPENMP) SET(SOURCES - TestMain.cpp + TestMain.cpp TestOpenMP.cpp ) - KOKKOS_ADD_TEST_EXECUTABLE( PerfTestExec_OpenMP + KOKKOS_ADD_EXECUTABLE_AND_TEST( PerformanceTest_OpenMP SOURCES ${SOURCES} ) - - KOKKOS_ADD_TEST( NAME PerformanceTest_OpenMP - EXE PerfTestExec_OpenMP - ) ENDIF() IF(Kokkos_ENABLE_HPX) SET(SOURCES - TestMain.cpp + TestMain.cpp TestHPX.cpp ) - KOKKOS_ADD_TEST_EXECUTABLE( PerfTestExec_HPX + KOKKOS_ADD_EXECUTABLE_AND_TEST( PerformanceTest_HPX SOURCES ${SOURCES} ) - - KOKKOS_ADD_TEST( NAME PerformanceTest_HPX - EXE PerfTestExec_HPX - ) ENDIF() diff --git a/lib/kokkos/containers/src/Kokkos_Bitset.hpp b/lib/kokkos/containers/src/Kokkos_Bitset.hpp index 3596c7653a..ab75fc1e1d 100644 --- a/lib/kokkos/containers/src/Kokkos_Bitset.hpp +++ b/lib/kokkos/containers/src/Kokkos_Bitset.hpp @@ -103,19 +103,19 @@ class Bitset { } } - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION Bitset(const Bitset&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION Bitset& operator=(const Bitset&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION Bitset(Bitset&&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION Bitset& operator=(Bitset&&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION ~Bitset() = default; /// number of bits in the set diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp index d8a3ebc1ae..ede7d9a31f 100644 --- a/lib/kokkos/containers/src/Kokkos_DualView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DualView.hpp @@ -238,6 +238,53 @@ class DualView : public ViewTraits { #endif } + /// \brief Constructor that allocates View objects on both host and device. + /// + /// This constructor works like the analogous constructor of View. + /// The first arguments are wrapped up in a ViewCtor class, this allows + /// for a label, without initializing, and all of the other things that can + /// be wrapped up in a Ctor class. + /// The arguments that follow are the dimensions of the + /// View objects. For example, if the View has three dimensions, + /// the first three integer arguments will be nonzero, and you may + /// omit the integer arguments that follow. + template + DualView(const Impl::ViewCtorProp& arg_prop, + typename std::enable_if::has_pointer, + size_t>::type const n0 = + KOKKOS_IMPL_CTOR_DEFAULT_ARG, + const size_t n1 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, + const size_t n2 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, + const size_t n3 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, + const size_t n4 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, + const size_t n5 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, + const size_t n6 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, + const size_t n7 = KOKKOS_IMPL_CTOR_DEFAULT_ARG) + : d_view(arg_prop, n0, n1, n2, n3, n4, n5, n6, n7), + h_view(create_mirror_view(d_view)) // without UVM, host View mirrors + , + modified_flags(t_modified_flags("DualView::modified_flags")) { +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + modified_host = t_modified_flag(modified_flags, 0); + modified_device = t_modified_flag(modified_flags, 1); +#endif + } + + explicit inline DualView(const ViewAllocateWithoutInitializing& arg_prop, + const size_t arg_N0 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, + const size_t arg_N1 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, + const size_t arg_N2 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, + const size_t arg_N3 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, + const size_t arg_N4 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, + const size_t arg_N5 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, + const size_t arg_N6 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, + const size_t arg_N7 = KOKKOS_IMPL_CTOR_DEFAULT_ARG) + : DualView(Impl::ViewCtorProp( + arg_prop.label, Kokkos::WithoutInitializing), + arg_N0, arg_N1, arg_N2, arg_N3, arg_N4, arg_N5, arg_N6, + arg_N7) {} + //! Copy constructor (shallow copy) template DualView(const DualView& src) @@ -470,23 +517,43 @@ class DualView : public ViewTraits { /// as modified, by calling the modify() method with the /// appropriate template parameter. template - void sync(const typename Impl::enable_if< + void sync(const typename std::enable_if< (std::is_same::value) || (std::is_same::value), int>::type& = 0) { - if (modified_flags.data() == NULL) return; + if (modified_flags.data() == nullptr) return; int dev = get_device_side(); if (dev == 1) { // if Device is the same as DualView's device type if ((modified_flags(0) > 0) && (modified_flags(0) >= modified_flags(1))) { +#ifdef KOKKOS_ENABLE_CUDA + if (std::is_same::value) { + if (d_view.data() == h_view.data()) + Kokkos::Impl::cuda_prefetch_pointer( + Kokkos::Cuda(), d_view.data(), + sizeof(typename t_dev::value_type) * d_view.span(), true); + } +#endif + deep_copy(d_view, h_view); modified_flags(0) = modified_flags(1) = 0; } } if (dev == 0) { // hopefully Device is the same as DualView's host type if ((modified_flags(1) > 0) && (modified_flags(1) >= modified_flags(0))) { +#ifdef KOKKOS_ENABLE_CUDA + if (std::is_same::value) { + if (d_view.data() == h_view.data()) + Kokkos::Impl::cuda_prefetch_pointer( + Kokkos::Cuda(), d_view.data(), + sizeof(typename t_dev::value_type) * d_view.span(), false); + } +#endif + deep_copy(h_view, d_view); modified_flags(0) = modified_flags(1) = 0; } @@ -499,12 +566,12 @@ class DualView : public ViewTraits { } template - void sync(const typename Impl::enable_if< + void sync(const typename std::enable_if< (!std::is_same::value) || (std::is_same::value), int>::type& = 0) { - if (modified_flags.data() == NULL) return; + if (modified_flags.data() == nullptr) return; int dev = get_device_side(); @@ -527,8 +594,18 @@ class DualView : public ViewTraits { typename traits::non_const_data_type>::value) Impl::throw_runtime_exception( "Calling sync_host on a DualView with a const datatype."); - if (modified_flags.data() == NULL) return; + if (modified_flags.data() == nullptr) return; if (modified_flags(1) > modified_flags(0)) { +#ifdef KOKKOS_ENABLE_CUDA + if (std::is_same::value) { + if (d_view.data() == h_view.data()) + Kokkos::Impl::cuda_prefetch_pointer( + Kokkos::Cuda(), d_view.data(), + sizeof(typename t_dev::value_type) * d_view.span(), false); + } +#endif + deep_copy(h_view, d_view); modified_flags(1) = modified_flags(0) = 0; } @@ -539,8 +616,18 @@ class DualView : public ViewTraits { typename traits::non_const_data_type>::value) Impl::throw_runtime_exception( "Calling sync_device on a DualView with a const datatype."); - if (modified_flags.data() == NULL) return; + if (modified_flags.data() == nullptr) return; if (modified_flags(0) > modified_flags(1)) { +#ifdef KOKKOS_ENABLE_CUDA + if (std::is_same::value) { + if (d_view.data() == h_view.data()) + Kokkos::Impl::cuda_prefetch_pointer( + Kokkos::Cuda(), d_view.data(), + sizeof(typename t_dev::value_type) * d_view.span(), true); + } +#endif + deep_copy(d_view, h_view); modified_flags(1) = modified_flags(0) = 0; } @@ -548,7 +635,7 @@ class DualView : public ViewTraits { template bool need_sync() const { - if (modified_flags.data() == NULL) return false; + if (modified_flags.data() == nullptr) return false; int dev = get_device_side(); if (dev == 1) { // if Device is the same as DualView's device type @@ -565,12 +652,12 @@ class DualView : public ViewTraits { } inline bool need_sync_host() const { - if (modified_flags.data() == NULL) return false; + if (modified_flags.data() == nullptr) return false; return modified_flags(0) < modified_flags(1); } inline bool need_sync_device() const { - if (modified_flags.data() == NULL) return false; + if (modified_flags.data() == nullptr) return false; return modified_flags(1) < modified_flags(0); } @@ -581,7 +668,7 @@ class DualView : public ViewTraits { /// data as modified. template void modify() { - if (modified_flags.data() == NULL) return; + if (modified_flags.data() == nullptr) return; int dev = get_device_side(); if (dev == 1) { // if Device is the same as DualView's device type @@ -612,7 +699,7 @@ class DualView : public ViewTraits { } inline void modify_host() { - if (modified_flags.data() != NULL) { + if (modified_flags.data() != nullptr) { modified_flags(0) = (modified_flags(1) > modified_flags(0) ? modified_flags(1) : modified_flags(0)) + @@ -631,7 +718,7 @@ class DualView : public ViewTraits { } inline void modify_device() { - if (modified_flags.data() != NULL) { + if (modified_flags.data() != nullptr) { modified_flags(1) = (modified_flags(1) > modified_flags(0) ? modified_flags(1) : modified_flags(0)) + @@ -650,7 +737,7 @@ class DualView : public ViewTraits { } inline void clear_sync_state() { - if (modified_flags.data() != NULL) + if (modified_flags.data() != nullptr) modified_flags(1) = modified_flags(0) = 0; } @@ -675,7 +762,7 @@ class DualView : public ViewTraits { h_view = create_mirror_view(d_view); /* Reset dirty flags */ - if (modified_flags.data() == NULL) { + if (modified_flags.data() == nullptr) { modified_flags = t_modified_flags("DualView::modified_flags"); } else modified_flags(1) = modified_flags(0) = 0; @@ -693,7 +780,7 @@ class DualView : public ViewTraits { const size_t n5 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, const size_t n6 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, const size_t n7 = KOKKOS_IMPL_CTOR_DEFAULT_ARG) { - if (modified_flags.data() == NULL) { + if (modified_flags.data() == nullptr) { modified_flags = t_modified_flags("DualView::modified_flags"); } if (modified_flags(1) >= modified_flags(0)) { @@ -866,4 +953,27 @@ void deep_copy( } // namespace Kokkos +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { + +// +// Non-member resize and realloc +// + +template +void resize(DualView& dv, Args&&... args) noexcept( + noexcept(dv.resize(std::forward(args)...))) { + dv.resize(std::forward(args)...); +} + +template +void realloc(DualView& dv, Args&&... args) noexcept( + noexcept(dv.realloc(std::forward(args)...))) { + dv.realloc(std::forward(args)...); +} + +} // end namespace Kokkos + #endif diff --git a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp index 0ceb9d5d39..4ab212d7b9 100644 --- a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp @@ -293,6 +293,7 @@ KOKKOS_INLINE_FUNCTION void dyn_rank_view_verify_operator_bounds( dyn_rank_view_error_operator_bounds<0>(buffer + n, LEN - n, map, args...); Kokkos::Impl::throw_runtime_exception(std::string(buffer)); #else + (void)tracker; Kokkos::abort("DynRankView bounds error"); #endif } @@ -1065,8 +1066,8 @@ class DynRankView : public ViewTraits { //---------------------------------------- // Standard constructor, destructor, and assignment operators... - KOKKOS_INLINE_FUNCTION - ~DynRankView() {} + KOKKOS_DEFAULTED_FUNCTION + ~DynRankView() = default; KOKKOS_INLINE_FUNCTION DynRankView() : m_track(), m_map(), m_rank() {} // Default ctor @@ -1773,7 +1774,7 @@ struct DynRankViewRemap { const Kokkos::Impl::ParallelFor closure( *this, Policy(0, n0)); closure.execute(); - // Kokkos::fence(); // ?? + // ExecSpace().fence(); // ?? } KOKKOS_INLINE_FUNCTION @@ -1806,7 +1807,8 @@ inline void deep_copy( const DynRankView& dst, typename ViewTraits::const_value_type& value, typename std::enable_if::specialize, void>::value>::type* = 0) { + typename ViewTraits::specialize, void>::value>::type* = + nullptr) { static_assert( std::is_same::non_const_value_type, typename ViewTraits::value_type>::value, @@ -1843,7 +1845,7 @@ inline void deep_copy( (std::is_same::value && std::is_same::value && (Kokkos::is_dyn_rank_view::value || - Kokkos::is_dyn_rank_view::value))>::type* = 0) { + Kokkos::is_dyn_rank_view::value))>::type* = nullptr) { static_assert( std::is_same::value, @@ -2009,7 +2011,7 @@ inline typename DynRankView::HostMirror create_mirror( typename std::enable_if< std::is_same::specialize, void>::value && !std::is_same::array_layout, - Kokkos::LayoutStride>::value>::type* = 0) { + Kokkos::LayoutStride>::value>::type* = nullptr) { typedef DynRankView src_type; typedef typename src_type::HostMirror dst_type; @@ -2036,7 +2038,8 @@ template typename Impl::MirrorDRVType::view_type create_mirror( const Space&, const Kokkos::DynRankView& src, typename std::enable_if::specialize, void>::value>::type* = 0) { + typename ViewTraits::specialize, void>::value>::type* = + nullptr) { return typename Impl::MirrorDRVType::view_type( src.label(), Impl::reconstructLayout(src.layout(), src.rank())); } @@ -2050,7 +2053,7 @@ inline typename DynRankView::HostMirror create_mirror_view( typename DynRankView::HostMirror::memory_space>::value && std::is_same::data_type, typename DynRankView::HostMirror::data_type>:: - value)>::type* = 0) { + value)>::type* = nullptr) { return src; } @@ -2072,7 +2075,8 @@ template typename Impl::MirrorDRViewType::view_type create_mirror_view( const Space&, const Kokkos::DynRankView& src, typename std::enable_if< - Impl::MirrorDRViewType::is_same_memspace>::type* = 0) { + Impl::MirrorDRViewType::is_same_memspace>::type* = + nullptr) { return src; } @@ -2094,7 +2098,8 @@ create_mirror_view_and_copy( const Space&, const Kokkos::DynRankView& src, std::string const& name = "", typename std::enable_if< - Impl::MirrorDRViewType::is_same_memspace>::type* = 0) { + Impl::MirrorDRViewType::is_same_memspace>::type* = + nullptr) { (void)name; return src; } @@ -2139,7 +2144,7 @@ inline void resize(DynRankView& v, static_assert(Kokkos::ViewTraits::is_managed, "Can only resize managed views"); - drview_type v_resized(v.label(), n0, n1, n2, n3, n4, n5, n6); + drview_type v_resized(v.label(), n0, n1, n2, n3, n4, n5, n6, n7); Kokkos::Impl::DynRankViewRemap(v_resized, v); @@ -2166,7 +2171,7 @@ inline void realloc(DynRankView& v, const std::string label = v.label(); v = drview_type(); // Deallocate first, if the only view to allocation - v = drview_type(label, n0, n1, n2, n3, n4, n5, n6); + v = drview_type(label, n0, n1, n2, n3, n4, n5, n6, n7); } } // namespace Kokkos diff --git a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp index 35a64d164f..ebbbcc5e8c 100644 --- a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp @@ -70,10 +70,10 @@ struct ChunkArraySpace { using memory_space = typename Kokkos::CudaUVMSpace; }; #endif -#ifdef KOKKOS_ENABLE_ROCM +#ifdef KOKKOS_ENABLE_HIP template <> -struct ChunkArraySpace { - using memory_space = typename Kokkos::Experimental::ROCmHostPinnedSpace; +struct ChunkArraySpace { + using memory_space = typename Kokkos::Experimental::HIPHostPinnedSpace; }; #endif } // end namespace Impl @@ -248,8 +248,8 @@ class DynamicView : public Kokkos::ViewTraits { //---------------------------------------- template - KOKKOS_INLINE_FUNCTION reference_type operator()(const I0& i0, - const Args&... args) const { + KOKKOS_INLINE_FUNCTION reference_type + operator()(const I0& i0, const Args&... /*args*/) const { static_assert(Kokkos::Impl::are_integral::value, "Indices must be integral type"); @@ -265,7 +265,7 @@ class DynamicView : public Kokkos::ViewTraits { // If not bounds checking then we assume a non-zero pointer is valid. #if !defined(KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK) - if (0 == *ch) + if (nullptr == *ch) #endif { // Verify that allocation of the requested chunk in in progress. @@ -280,7 +280,7 @@ class DynamicView : public Kokkos::ViewTraits { // Allocation of this chunk is in progress // so wait for allocation to complete. - while (0 == *ch) + while (nullptr == *ch) ; } @@ -325,7 +325,7 @@ class DynamicView : public Kokkos::ViewTraits { --*pc; typename traits::memory_space().deallocate( m_chunks[*pc], sizeof(local_value_type) << m_chunk_shift); - m_chunks[*pc] = 0; + m_chunks[*pc] = nullptr; } } // *m_chunks[m_chunk_max+1] stores the 'extent' requested by resize @@ -366,10 +366,10 @@ class DynamicView : public Kokkos::ViewTraits { // Initialize or destroy array of chunk pointers. // Two entries beyond the max chunks are allocation counters. inline void operator()(unsigned i) const { - if (m_destroy && i < m_chunk_max && 0 != m_chunks[i]) { + if (m_destroy && i < m_chunk_max && nullptr != m_chunks[i]) { typename traits::memory_space().deallocate(m_chunks[i], m_chunk_size); } - m_chunks[i] = 0; + m_chunks[i] = nullptr; } void execute(bool arg_destroy) { @@ -419,7 +419,7 @@ class DynamicView : public Kokkos::ViewTraits { const unsigned min_chunk_size, const unsigned max_extent) : m_track(), - m_chunks(0) + m_chunks(nullptr) // The chunk size is guaranteed to be a power of two , m_chunk_shift(Kokkos::Impl::integral_power_of_two_that_contains( @@ -528,7 +528,7 @@ struct CommonSubview, typedef SrcType src_subview_type; dst_subview_type dst_sub; src_subview_type src_sub; - CommonSubview(const DstType& dst, const SrcType& src, const Arg0& arg0) + CommonSubview(const DstType& dst, const SrcType& src, const Arg0& /*arg0*/) : dst_sub(dst), src_sub(src) {} }; diff --git a/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp b/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp index 25335771e4..e07c386b7d 100644 --- a/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp +++ b/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp @@ -187,7 +187,7 @@ template void ErrorReporter::resize(const size_t new_size) { m_reports.resize(new_size); m_reporters.resize(new_size); - Kokkos::fence(); + typename DeviceType::execution_space().fence(); } } // namespace Experimental diff --git a/lib/kokkos/containers/src/Kokkos_OffsetView.hpp b/lib/kokkos/containers/src/Kokkos_OffsetView.hpp index a1fe793cc5..c3c66f0d7f 100644 --- a/lib/kokkos/containers/src/Kokkos_OffsetView.hpp +++ b/lib/kokkos/containers/src/Kokkos_OffsetView.hpp @@ -362,19 +362,18 @@ class OffsetView : public ViewTraits { //---------------------------------------- private: - enum { - is_layout_left = - std::is_same::value, + static constexpr bool is_layout_left = + std::is_same::value; - is_layout_right = - std::is_same::value, + static constexpr bool is_layout_right = + std::is_same::value; - is_layout_stride = std::is_same::value, + static constexpr bool is_layout_stride = + std::is_same::value; - is_default_map = std::is_same::value && - (is_layout_left || is_layout_right || is_layout_stride) - }; + static constexpr bool is_default_map = + std::is_same::value && + (is_layout_left || is_layout_right || is_layout_stride); template ::accessible> @@ -804,8 +803,8 @@ class OffsetView : public ViewTraits { //---------------------------------------- // Standard destructor, constructors, and assignment operators - KOKKOS_INLINE_FUNCTION - ~OffsetView() {} + KOKKOS_DEFAULTED_FUNCTION + ~OffsetView() = default; KOKKOS_INLINE_FUNCTION OffsetView() : m_track(), m_map() { @@ -1317,7 +1316,7 @@ KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION Kokkos::Impl::ALL_t shift_input(const Kokkos::Impl::ALL_t arg, - const int64_t offset) { + const int64_t /*offset*/) { return arg; } @@ -1347,9 +1346,9 @@ KOKKOS_INLINE_FUNCTION void map_arg_to_new_begin( template KOKKOS_INLINE_FUNCTION void map_arg_to_new_begin( - const size_t i, Kokkos::Array& subviewBegins, - typename std::enable_if::type shiftedArg, const Arg arg, - const A viewBegins, size_t& counter) {} + const size_t /*i*/, Kokkos::Array& /*subviewBegins*/, + typename std::enable_if::type /*shiftedArg*/, + const Arg /*arg*/, const A /*viewBegins*/, size_t& /*counter*/) {} template KOKKOS_INLINE_FUNCTION @@ -1832,7 +1831,8 @@ inline void deep_copy( const OffsetView& dst, typename ViewTraits::const_value_type& value, typename std::enable_if::specialize, void>::value>::type* = 0) { + typename ViewTraits::specialize, void>::value>::type* = + nullptr) { static_assert( std::is_same::non_const_value_type, typename ViewTraits::value_type>::value, @@ -1846,7 +1846,8 @@ template inline void deep_copy( const OffsetView& dst, const OffsetView& value, typename std::enable_if::specialize, void>::value>::type* = 0) { + typename ViewTraits::specialize, void>::value>::type* = + nullptr) { static_assert( std::is_same::value_type, typename ViewTraits::non_const_value_type>::value, @@ -1859,7 +1860,8 @@ template inline void deep_copy( const OffsetView& dst, const View& value, typename std::enable_if::specialize, void>::value>::type* = 0) { + typename ViewTraits::specialize, void>::value>::type* = + nullptr) { static_assert( std::is_same::value_type, typename ViewTraits::non_const_value_type>::value, @@ -1873,7 +1875,8 @@ template inline void deep_copy( const View& dst, const OffsetView& value, typename std::enable_if::specialize, void>::value>::type* = 0) { + typename ViewTraits::specialize, void>::value>::type* = + nullptr) { static_assert( std::is_same::value_type, typename ViewTraits::non_const_value_type>::value, @@ -2011,7 +2014,7 @@ create_mirror_view( std::is_same< typename Kokkos::Experimental::OffsetView::data_type, typename Kokkos::Experimental::OffsetView< - T, P...>::HostMirror::data_type>::value)>::type* = 0) { + T, P...>::HostMirror::data_type>::value)>::type* = nullptr) { return src; } diff --git a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp index ec3a966325..eb3bc1f2bc 100644 --- a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp +++ b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp @@ -171,24 +171,41 @@ struct DefaultContribution +struct DefaultDuplication { + enum : int { value = Kokkos::Experimental::ScatterNonDuplicated }; +}; +template <> +struct DefaultContribution { + enum : int { value = Kokkos::Experimental::ScatterAtomic }; +}; +template <> +struct DefaultContribution { + enum : int { value = Kokkos::Experimental::ScatterAtomic }; +}; +#endif + /* ScatterValue is the object returned by the access operator() of ScatterAccess, This class inherits from the Sum<> reducer and it wraps join(dest, src) with convenient operator+=, etc. Note the addition of update(ValueType const& rhs) and reset() so that all reducers can have common functions See ReduceDuplicates and ResetDuplicates ) */ -template +template struct ScatterValue; -template -struct ScatterValue +struct ScatterValue - : Sum { + : Sum { public: KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) - : Sum(value_in) {} + : Sum(value_in) {} KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) - : Sum(other.reference()) {} + : Sum(other.reference()) {} KOKKOS_FORCEINLINE_FUNCTION void operator+=(ValueType const& rhs) { this->join(this->reference(), rhs); } @@ -206,13 +223,13 @@ struct ScatterValue -struct ScatterValue +struct ScatterValue - : Sum { + : Sum { public: KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) - : Sum(value_in) {} + : Sum(value_in) {} KOKKOS_FORCEINLINE_FUNCTION void operator+=(ValueType const& rhs) { this->join(this->reference(), rhs); @@ -244,15 +261,15 @@ struct ScatterValue -struct ScatterValue +struct ScatterValue - : Prod { + : Prod { public: KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) - : Prod(value_in) {} + : Prod(value_in) {} KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) - : Prod(other.reference()) {} + : Prod(other.reference()) {} KOKKOS_FORCEINLINE_FUNCTION void operator*=(ValueType const& rhs) { this->join(this->reference(), rhs); } @@ -271,13 +288,13 @@ struct ScatterValue -struct ScatterValue +struct ScatterValue - : Prod { + : Prod { public: KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) - : Prod(value_in) {} + : Prod(value_in) {} KOKKOS_FORCEINLINE_FUNCTION void operator*=(ValueType const& rhs) { this->join(this->reference(), rhs); @@ -320,15 +337,15 @@ struct ScatterValue -struct ScatterValue +struct ScatterValue - : Min { + : Min { public: KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) - : Min(value_in) {} + : Min(value_in) {} KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) - : Min(other.reference()) {} + : Min(other.reference()) {} KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { this->join(this->reference(), rhs); } @@ -340,13 +357,13 @@ struct ScatterValue -struct ScatterValue +struct ScatterValue - : Min { + : Min { public: KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) - : Min(value_in) {} + : Min(value_in) {} KOKKOS_FORCEINLINE_FUNCTION void atomic_min(ValueType& dest, const ValueType& src) const { @@ -382,15 +399,15 @@ struct ScatterValue -struct ScatterValue +struct ScatterValue - : Max { + : Max { public: KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) - : Max(value_in) {} + : Max(value_in) {} KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) - : Max(other.reference()) {} + : Max(other.reference()) {} KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { this->join(this->reference(), rhs); } @@ -402,13 +419,13 @@ struct ScatterValue -struct ScatterValue +struct ScatterValue - : Max { + : Max { public: KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) - : Max(value_in) {} + : Max(value_in) {} KOKKOS_FORCEINLINE_FUNCTION void atomic_max(ValueType& dest, const ValueType& src) const { @@ -558,6 +575,8 @@ struct ReduceDuplicatesBase { Kokkos::Profiling::beginParallelFor(std::string("reduce_") + name, 0, &kpID); } +#else + (void)name; #endif typedef RangePolicy policy_type; typedef Kokkos::Impl::ParallelFor closure_type; @@ -584,8 +603,9 @@ struct ReduceDuplicates : Base(src_in, dst_in, stride_in, start_in, n_in, name) {} KOKKOS_FORCEINLINE_FUNCTION void operator()(size_t i) const { for (size_t j = Base::start; j < Base::n; ++j) { - ScatterValue sv( - Base::dst[i]); + ScatterValue + sv(Base::dst[i]); sv.update(Base::src[i + Base::stride * j]); } } @@ -607,6 +627,8 @@ struct ResetDuplicatesBase { Kokkos::Profiling::beginParallelFor(std::string("reduce_") + name, 0, &kpID); } +#else + (void)name; #endif typedef RangePolicy policy_type; typedef Kokkos::Impl::ParallelFor closure_type; @@ -630,8 +652,9 @@ struct ResetDuplicates : public ResetDuplicatesBase { ResetDuplicates(ValueType* data_in, size_t size_in, std::string const& name) : Base(data_in, size_in, name) {} KOKKOS_FORCEINLINE_FUNCTION void operator()(size_t i) const { - ScatterValue sv( - Base::data[i]); + ScatterValue + sv(Base::data[i]); sv.reset(); } }; @@ -768,8 +791,8 @@ class ScatterAccess view_type; typedef typename view_type::original_value_type original_value_type; - typedef Kokkos::Impl::Experimental::ScatterValue + typedef Kokkos::Impl::Experimental::ScatterValue< + original_value_type, Op, DeviceType, override_contribution> value_type; KOKKOS_INLINE_FUNCTION @@ -777,13 +800,8 @@ class ScatterAccess KOKKOS_FORCEINLINE_FUNCTION value_type operator()(Args... args) const { @@ -1190,8 +1208,8 @@ class ScatterAccess view_type; typedef typename view_type::original_value_type original_value_type; - typedef Kokkos::Impl::Experimental::ScatterValue + typedef Kokkos::Impl::Experimental::ScatterValue< + original_value_type, Op, DeviceType, override_contribution> value_type; KOKKOS_FORCEINLINE_FUNCTION diff --git a/lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp b/lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp index 26c16c4e00..c11413d627 100644 --- a/lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp +++ b/lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp @@ -112,7 +112,7 @@ struct StaticCrsGraphBalancerFunctor { } } else { if ((count >= (current_block + 1) * cost_per_workset) || - (iRow + 2 == row_offsets.extent(0))) { + (iRow + 2 == int_type(row_offsets.extent(0)))) { if (end_block > current_block + 1) { int_type num_block = end_block - current_block; row_block_offsets(current_block + 1) = iRow; @@ -358,8 +358,8 @@ class StaticCrsGraph { /** \brief Destroy this view of the array. * If the last view then allocated memory is deallocated. */ - KOKKOS_INLINE_FUNCTION - ~StaticCrsGraph() {} + KOKKOS_DEFAULTED_FUNCTION + ~StaticCrsGraph() = default; /** \brief Return number of rows in the graph */ @@ -396,7 +396,7 @@ class StaticCrsGraph { const data_type count = static_cast(row_map(i + 1) - start); if (count == 0) { - return GraphRowViewConst(NULL, 1, 0); + return GraphRowViewConst(nullptr, 1, 0); } else { return GraphRowViewConst(entries, 1, count, start); } @@ -414,9 +414,10 @@ class StaticCrsGraph { row_map_type, View > partitioner(row_map, block_offsets, fix_cost_per_row, num_blocks); - Kokkos::parallel_for(Kokkos::RangePolicy(0, numRows()), + Kokkos::parallel_for("Kokkos::StaticCrsGraph::create_block_partitioning", + Kokkos::RangePolicy(0, numRows()), partitioner); - Kokkos::fence(); + typename device_type::execution_space().fence(); row_block_offsets = block_offsets; } @@ -522,7 +523,8 @@ DataType maximum_entry(const StaticCrsGraph FunctorType; DataType result = 0; - Kokkos::parallel_reduce(graph.entries.extent(0), FunctorType(graph), result); + Kokkos::parallel_reduce("Kokkos::maximum_entry", graph.entries.extent(0), + FunctorType(graph), result); return result; } diff --git a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp index 32c04996bb..6f0434dd04 100644 --- a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp +++ b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp @@ -201,9 +201,9 @@ class UnorderedMapInsertResult { /// template ::type>, + typename Hasher = pod_hash::type>, typename EqualTo = - pod_equal_to::type> > + pod_equal_to::type> > class UnorderedMap { private: typedef typename ViewTraits::host_mirror_space @@ -215,13 +215,13 @@ class UnorderedMap { // key_types typedef Key declared_key_type; - typedef typename Impl::remove_const::type key_type; - typedef typename Impl::add_const::type const_key_type; + typedef typename std::remove_const::type key_type; + typedef typename std::add_const::type const_key_type; // value_types typedef Value declared_value_type; - typedef typename Impl::remove_const::type value_type; - typedef typename Impl::add_const::type const_value_type; + typedef typename std::remove_const::type value_type; + typedef typename std::add_const::type const_value_type; typedef Device device_type; typedef typename Device::execution_space execution_space; @@ -296,25 +296,13 @@ class UnorderedMap { //! \name Public member functions //@{ - UnorderedMap() - : m_bounded_insert(), - m_hasher(), - m_equal_to(), - m_size(), - m_available_indexes(), - m_hash_lists(), - m_next_index(), - m_keys(), - m_values(), - m_scalars() {} - /// \brief Constructor /// /// \param capacity_hint [in] Initial guess of how many unique keys will be /// inserted into the map \param hash [in] Hasher function for \c Key /// instances. The /// default value usually suffices. - UnorderedMap(size_type capacity_hint, hasher_type hasher = hasher_type(), + UnorderedMap(size_type capacity_hint = 0, hasher_type hasher = hasher_type(), equal_to_type equal_to = equal_to_type()) : m_bounded_insert(true), m_hasher(hasher), @@ -689,7 +677,7 @@ class UnorderedMap { template UnorderedMap( UnorderedMap const &src, - typename Impl::enable_if< + typename std::enable_if< Impl::UnorderedMapCanAssign::value, int>::type = 0) @@ -705,7 +693,7 @@ class UnorderedMap { m_scalars(src.m_scalars) {} template - typename Impl::enable_if< + typename std::enable_if< Impl::UnorderedMapCanAssign::value, declared_map_type &>::type @@ -724,9 +712,9 @@ class UnorderedMap { } template - typename Impl::enable_if< - std::is_same::type, key_type>::value && - std::is_same::type, + typename std::enable_if< + std::is_same::type, key_type>::value && + std::is_same::type, value_type>::value>::type create_copy_view( UnorderedMap const &src) { diff --git a/lib/kokkos/containers/src/Kokkos_Vector.hpp b/lib/kokkos/containers/src/Kokkos_Vector.hpp index 0641eeba82..02c3e44fc4 100644 --- a/lib/kokkos/containers/src/Kokkos_Vector.hpp +++ b/lib/kokkos/containers/src/Kokkos_Vector.hpp @@ -118,12 +118,12 @@ class vector : public DualView { if (DV::template need_sync()) { set_functor_host f(DV::h_view, val); - parallel_for(n, f); + parallel_for("Kokkos::vector::assign", n, f); typename DV::t_host::execution_space().fence(); DV::template modify(); } else { set_functor f(DV::d_view, val); - parallel_for(n, f); + parallel_for("Kokkos::vector::assign", n, f); typename DV::t_dev::execution_space().fence(); DV::template modify(); } diff --git a/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp b/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp index f5fa4d518a..6fd4319a82 100644 --- a/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp +++ b/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp @@ -77,7 +77,8 @@ struct BitsetCount { size_type apply() const { size_type count = 0u; - parallel_reduce(m_bitset.m_blocks.extent(0), *this, count); + parallel_reduce("Kokkos::Impl::BitsetCount::apply", + m_bitset.m_blocks.extent(0), *this, count); return count; } diff --git a/lib/kokkos/containers/src/impl/Kokkos_StaticCrsGraph_factory.hpp b/lib/kokkos/containers/src/impl/Kokkos_StaticCrsGraph_factory.hpp index d644c57c0a..a5fb9990f6 100644 --- a/lib/kokkos/containers/src/impl/Kokkos_StaticCrsGraph_factory.hpp +++ b/lib/kokkos/containers/src/impl/Kokkos_StaticCrsGraph_factory.hpp @@ -58,8 +58,8 @@ inline typename StaticCrsGraph& view, - typename Impl::enable_if::is_hostspace>::type* = 0) { + typename std::enable_if::is_hostspace>::type* = 0) { return view; } #else @@ -70,8 +70,8 @@ inline typename StaticCrsGraph& view, - typename Impl::enable_if::is_hostspace>::type* = 0) { + typename std::enable_if::is_hostspace>::type* = 0) { return view; } #endif @@ -128,8 +128,8 @@ inline typename StaticCrsGraph& view, - typename Impl::enable_if::is_hostspace>::type* = 0) + typename std::enable_if::is_hostspace>::type* = 0) #else template @@ -138,8 +138,8 @@ inline typename StaticCrsGraph& view, - typename Impl::enable_if::is_hostspace>::type* = 0) + typename std::enable_if::is_hostspace>::type* = 0) #endif { return create_mirror(view); diff --git a/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp b/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp index 55e76c424d..813936575c 100644 --- a/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp +++ b/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp @@ -71,7 +71,10 @@ struct UnorderedMapRehash { UnorderedMapRehash(map_type const& dst, const_map_type const& src) : m_dst(dst), m_src(src) {} - void apply() const { parallel_for(m_src.capacity(), *this); } + void apply() const { + parallel_for("Kokkos::Impl::UnorderedMapRehash::apply", m_src.capacity(), + *this); + } KOKKOS_INLINE_FUNCTION void operator()(size_type i) const { @@ -91,7 +94,10 @@ struct UnorderedMapErase { UnorderedMapErase(map_type const& map) : m_map(map) {} - void apply() const { parallel_for(m_map.m_hash_lists.extent(0), *this); } + void apply() const { + parallel_for("Kokkos::Impl::UnorderedMapErase::apply", + m_map.m_hash_lists.extent(0), *this); + } KOKKOS_INLINE_FUNCTION void operator()(size_type i) const { @@ -152,7 +158,10 @@ struct UnorderedMapHistogram { m_distance("UnorderedMap Histogram"), m_block_distance("UnorderedMap Histogram") {} - void calculate() { parallel_for(m_map.m_hash_lists.extent(0), *this); } + void calculate() { + parallel_for("Kokkos::Impl::UnorderedMapHistogram::calculate", + m_map.m_hash_lists.extent(0), *this); + } void clear() { Kokkos::deep_copy(m_length, 0); @@ -229,7 +238,10 @@ struct UnorderedMapPrint { UnorderedMapPrint(map_type const& map) : m_map(map) {} - void apply() { parallel_for(m_map.m_hash_lists.extent(0), *this); } + void apply() { + parallel_for("Kokkos::Impl::UnorderedMapPrint::apply", + m_map.m_hash_lists.extent(0), *this); + } KOKKOS_INLINE_FUNCTION void operator()(size_type i) const { @@ -245,21 +257,22 @@ struct UnorderedMapPrint { }; template -struct UnorderedMapCanAssign : public false_ {}; +struct UnorderedMapCanAssign : public std::false_type {}; template -struct UnorderedMapCanAssign : public true_ {}; +struct UnorderedMapCanAssign : public std::true_type {}; template -struct UnorderedMapCanAssign : public true_ {}; +struct UnorderedMapCanAssign + : public std::true_type {}; template struct UnorderedMapCanAssign - : public true_ {}; + : public std::true_type {}; template struct UnorderedMapCanAssign - : public true_ {}; + : public std::true_type {}; } // namespace Impl } // namespace Kokkos diff --git a/lib/kokkos/containers/unit_tests/CMakeLists.txt b/lib/kokkos/containers/unit_tests/CMakeLists.txt index a83ab1293c..448cdf4386 100644 --- a/lib/kokkos/containers/unit_tests/CMakeLists.txt +++ b/lib/kokkos/containers/unit_tests/CMakeLists.txt @@ -3,7 +3,7 @@ KOKKOS_INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR}) KOKKOS_INCLUDE_DIRECTORIES(REQUIRED_DURING_INSTALLATION_TESTING ${CMAKE_CURRENT_SOURCE_DIR}) KOKKOS_INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR}/../src ) -foreach(Tag Threads;Serial;OpenMP;HPX;Cuda) +foreach(Tag Threads;Serial;OpenMP;HPX;Cuda;HIP) # Because there is always an exception to the rule if(Tag STREQUAL "Threads") set(DEVICE "PTHREAD") @@ -13,23 +13,31 @@ foreach(Tag Threads;Serial;OpenMP;HPX;Cuda) string(TOLOWER ${Tag} dir) # Add test for that backend if it is enabled if(Kokkos_ENABLE_${DEVICE}) - KOKKOS_ADD_EXECUTABLE_AND_TEST( - UnitTest_${Tag} - SOURCES - UnitTestMain.cpp - ${dir}/Test${Tag}_BitSet.cpp - ${dir}/Test${Tag}_DualView.cpp - ${dir}/Test${Tag}_DynamicView.cpp - ${dir}/Test${Tag}_DynRankViewAPI_generic.cpp - ${dir}/Test${Tag}_DynRankViewAPI_rank12345.cpp - ${dir}/Test${Tag}_DynRankViewAPI_rank67.cpp - ${dir}/Test${Tag}_ErrorReporter.cpp - ${dir}/Test${Tag}_OffsetView.cpp - ${dir}/Test${Tag}_ScatterView.cpp - ${dir}/Test${Tag}_StaticCrsGraph.cpp - ${dir}/Test${Tag}_UnorderedMap.cpp - ${dir}/Test${Tag}_Vector.cpp - ${dir}/Test${Tag}_ViewCtorPropEmbeddedDim.cpp + set(UnitTestSources UnitTestMain.cpp) + set(dir ${CMAKE_CURRENT_BINARY_DIR}/${dir}) + file(MAKE_DIRECTORY ${dir}) + foreach(Name + Bitset + DualView + DynamicView + DynViewAPI_generic + DynViewAPI_rank12345 + DynViewAPI_rank67 + ErrorReporter + OffsetView + ScatterView + StaticCrsGraph + UnorderedMap + Vector + ViewCtorPropEmbeddedDim + ) + set(file ${dir}/Test${Tag}_${Name}.cpp) + file(WRITE ${file} + "#include \n" + "#include \n" ) + list(APPEND UnitTestSources ${file}) + endforeach() + KOKKOS_ADD_EXECUTABLE_AND_TEST(UnitTest_${Tag} SOURCES ${UnitTestSources}) endif() endforeach() diff --git a/lib/kokkos/containers/unit_tests/Makefile b/lib/kokkos/containers/unit_tests/Makefile index a7e0233f8a..308b5aa8b5 100644 --- a/lib/kokkos/containers/unit_tests/Makefile +++ b/lib/kokkos/containers/unit_tests/Makefile @@ -9,7 +9,7 @@ vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/serial vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/threads vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/rocm vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/cuda - +vpath %.cpp ${CURDIR} default: build_all echo "End Build" @@ -31,14 +31,24 @@ KOKKOS_CXXFLAGS += -I$(GTEST_PATH) -I${KOKKOS_PATH}/containers/unit_tests TEST_TARGETS = TARGETS = +TESTS = Bitset DualView DynamicView DynViewAPI_generic DynViewAPI_rank12345 DynViewAPI_rank67 ErrorReporter OffsetView ScatterView StaticCrsGraph UnorderedMap Vector ViewCtorPropEmbeddedDim +tmp := $(foreach device, $(KOKKOS_DEVICELIST), \ + tmp2 := $(foreach test, $(TESTS), \ + $(if $(filter Test$(device)_$(test).cpp, $(shell ls Test$(device)_$(test).cpp 2>/dev/null)),,\ + $(shell echo "\#include" > Test$(device)_$(test).cpp); \ + $(shell echo "\#include" >> Test$(device)_$(test).cpp); \ + )\ + ) \ +) + ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) OBJ_CUDA = UnitTestMain.o gtest-all.o - OBJ_CUDA += TestCuda_BitSet.o + OBJ_CUDA += TestCuda_Bitset.o OBJ_CUDA += TestCuda_DualView.o OBJ_CUDA += TestCuda_DynamicView.o - OBJ_CUDA += TestCuda_DynRankViewAPI_generic.o - OBJ_CUDA += TestCuda_DynRankViewAPI_rank12345.o - OBJ_CUDA += TestCuda_DynRankViewAPI_rank67.o + OBJ_CUDA += TestCuda_DynViewAPI_generic.o + OBJ_CUDA += TestCuda_DynViewAPI_rank12345.o + OBJ_CUDA += TestCuda_DynViewAPI_rank67.o OBJ_CUDA += TestCuda_ErrorReporter.o OBJ_CUDA += TestCuda_OffsetView.o OBJ_CUDA += TestCuda_ScatterView.o @@ -50,33 +60,14 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) TEST_TARGETS += test-cuda endif -ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) - OBJ_ROCM = UnitTestMain.o gtest-all.o - OBJ_ROCM += TestROCm_BitSet.o - OBJ_ROCM += TestROCm_DualView.o - OBJ_ROCM += TestROCm_DynamicView.o - OBJ_ROCM += TestROCm_DynRankViewAPI_generic.o - OBJ_ROCM += TestROCm_DynRankViewAPI_rank12345.o - OBJ_ROCM += TestROCm_DynRankViewAPI_rank67.o - OBJ_ROCM += TestROCm_ErrorReporter.o - OBJ_ROCM += TestROCm_OffsetView.o - OBJ_ROCM += TestROCm_ScatterView.o - OBJ_ROCM += TestROCm_StaticCrsGraph.o - OBJ_ROCM += TestROCm_UnorderedMap.o - OBJ_ROCM += TestROCm_Vector.o - OBJ_ROCM += TestROCm_ViewCtorPropEmbeddedDim.o - TARGETS += KokkosContainers_UnitTest_ROCm - TEST_TARGETS += test-rocm -endif - ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) OBJ_THREADS = UnitTestMain.o gtest-all.o - OBJ_THREADS += TestThreads_BitSet.o + OBJ_THREADS += TestThreads_Bitset.o OBJ_THREADS += TestThreads_DualView.o OBJ_THREADS += TestThreads_DynamicView.o - OBJ_THREADS += TestThreads_DynRankViewAPI_generic.o - OBJ_THREADS += TestThreads_DynRankViewAPI_rank12345.o - OBJ_THREADS += TestThreads_DynRankViewAPI_rank67.o + OBJ_THREADS += TestThreads_DynViewAPI_generic.o + OBJ_THREADS += TestThreads_DynViewAPI_rank12345.o + OBJ_THREADS += TestThreads_DynViewAPI_rank67.o OBJ_THREADS += TestThreads_ErrorReporter.o OBJ_THREADS += TestThreads_OffsetView.o OBJ_THREADS += TestThreads_ScatterView.o @@ -90,12 +81,12 @@ endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) OBJ_OPENMP = UnitTestMain.o gtest-all.o - OBJ_OPENMP += TestOpenMP_BitSet.o + OBJ_OPENMP += TestOpenMP_Bitset.o OBJ_OPENMP += TestOpenMP_DualView.o OBJ_OPENMP += TestOpenMP_DynamicView.o - OBJ_OPENMP += TestOpenMP_DynRankViewAPI_generic.o - OBJ_OPENMP += TestOpenMP_DynRankViewAPI_rank12345.o - OBJ_OPENMP += TestOpenMP_DynRankViewAPI_rank67.o + OBJ_OPENMP += TestOpenMP_DynViewAPI_generic.o + OBJ_OPENMP += TestOpenMP_DynViewAPI_rank12345.o + OBJ_OPENMP += TestOpenMP_DynViewAPI_rank67.o OBJ_OPENMP += TestOpenMP_ErrorReporter.o OBJ_OPENMP += TestOpenMP_OffsetView.o OBJ_OPENMP += TestOpenMP_ScatterView.o @@ -109,12 +100,12 @@ endif ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) OBJ_HPX = UnitTestMain.o gtest-all.o - OBJ_HPX += TestHPX_BitSet.o + OBJ_HPX += TestHPX_Bitset.o OBJ_HPX += TestHPX_DualView.o OBJ_HPX += TestHPX_DynamicView.o - OBJ_HPX += TestHPX_DynRankViewAPI_generic.o - OBJ_HPX += TestHPX_DynRankViewAPI_rank12345.o - OBJ_HPX += TestHPX_DynRankViewAPI_rank67.o + OBJ_HPX += TestHPX_DynViewAPI_generic.o + OBJ_HPX += TestHPX_DynViewAPI_rank12345.o + OBJ_HPX += TestHPX_DynViewAPI_rank67.o OBJ_HPX += TestHPX_ErrorReporter.o OBJ_HPX += TestHPX_OffsetView.o OBJ_HPX += TestHPX_ScatterView.o @@ -128,12 +119,12 @@ endif ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) OBJ_SERIAL = UnitTestMain.o gtest-all.o - OBJ_SERIAL += TestSerial_BitSet.o + OBJ_SERIAL += TestSerial_Bitset.o OBJ_SERIAL += TestSerial_DualView.o OBJ_SERIAL += TestSerial_DynamicView.o - OBJ_SERIAL += TestSerial_DynRankViewAPI_generic.o - OBJ_SERIAL += TestSerial_DynRankViewAPI_rank12345.o - OBJ_SERIAL += TestSerial_DynRankViewAPI_rank67.o + OBJ_SERIAL += TestSerial_DynViewAPI_generic.o + OBJ_SERIAL += TestSerial_DynViewAPI_rank12345.o + OBJ_SERIAL += TestSerial_DynViewAPI_rank67.o OBJ_SERIAL += TestSerial_ErrorReporter.o OBJ_SERIAL += TestSerial_OffsetView.o OBJ_SERIAL += TestSerial_ScatterView.o @@ -148,9 +139,6 @@ endif KokkosContainers_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_Cuda -KokkosContainers_UnitTest_ROCm: $(OBJ_ROCM) $(KOKKOS_LINK_DEPENDS) - $(LINK) $(EXTRA_PATH) $(OBJ_ROCM) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_ROCm - KokkosContainers_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_Threads @@ -166,9 +154,6 @@ KokkosContainers_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS) test-cuda: KokkosContainers_UnitTest_Cuda ./KokkosContainers_UnitTest_Cuda -test-rocm: KokkosContainers_UnitTest_ROCm - ./KokkosContainers_UnitTest_ROCm - test-threads: KokkosContainers_UnitTest_Threads ./KokkosContainers_UnitTest_Threads @@ -186,7 +171,7 @@ build_all: $(TARGETS) test: $(TEST_TARGETS) clean: kokkos-clean - rm -f *.o $(TARGETS) + rm -f *.o $(TARGETS) *.cpp # Compilation rules diff --git a/lib/kokkos/containers/unit_tests/TestBitset.hpp b/lib/kokkos/containers/unit_tests/TestBitset.hpp index ebd35d3ae7..661a1365cb 100644 --- a/lib/kokkos/containers/unit_tests/TestBitset.hpp +++ b/lib/kokkos/containers/unit_tests/TestBitset.hpp @@ -253,8 +253,10 @@ void test_bitset() { } } +// FIXME_HIP deadlock +#ifndef KOKKOS_ENABLE_HIP TEST(TEST_CATEGORY, bitset) { test_bitset(); } - +#endif } // namespace Test #endif // KOKKOS_TEST_BITSET_HPP diff --git a/lib/kokkos/containers/unit_tests/cuda/TestCuda_Category.hpp b/lib/kokkos/containers/unit_tests/TestCuda_Category.hpp similarity index 100% rename from lib/kokkos/containers/unit_tests/cuda/TestCuda_Category.hpp rename to lib/kokkos/containers/unit_tests/TestCuda_Category.hpp diff --git a/lib/kokkos/containers/unit_tests/TestDualView.hpp b/lib/kokkos/containers/unit_tests/TestDualView.hpp index 572ef48839..665f251158 100644 --- a/lib/kokkos/containers/unit_tests/TestDualView.hpp +++ b/lib/kokkos/containers/unit_tests/TestDualView.hpp @@ -67,11 +67,17 @@ struct test_dualview_combinations { Scalar result; template - Scalar run_me(unsigned int n, unsigned int m) { + Scalar run_me(unsigned int n, unsigned int m, bool with_init) { if (n < 10) n = 10; if (m < 3) m = 3; - ViewType a("A", n, m); + ViewType a; + + if (with_init) { + a = ViewType("A", n, m); + } else { + a = ViewType(Kokkos::ViewAllocateWithoutInitializing("A"), n, m); + } Kokkos::deep_copy(a.d_view, 1); a.template modify(); @@ -96,9 +102,9 @@ struct test_dualview_combinations { return count - a.d_view.extent(0) * a.d_view.extent(1) - 2 - 4 - 3 * 2; } - test_dualview_combinations(unsigned int size) { + test_dualview_combinations(unsigned int size, bool with_init) { result = run_me >( - size, 3); + size, 3, with_init); } }; @@ -124,18 +130,25 @@ struct test_dual_view_deep_copy { typedef Device execution_space; template - void run_me() { - const unsigned int n = 10; - const unsigned int m = 5; - const unsigned int sum_total = n * m; - - ViewType a("A", n, m); - ViewType b("B", n, m); + void run_me(int n, const int m, const bool use_templ_sync) { + ViewType a, b; + if (n >= 0) { + a = ViewType("A", n, m); + b = ViewType("B", n, m); + } else { + n = 0; + } + const scalar_type sum_total = scalar_type(n * m); Kokkos::deep_copy(a.d_view, 1); - a.template modify(); - a.template sync(); + if (use_templ_sync) { + a.template modify(); + a.template sync(); + } else { + a.modify_device(); + a.sync_host(); + } // Check device view is initialized as expected scalar_type a_d_sum = 0; @@ -159,7 +172,11 @@ struct test_dual_view_deep_copy { // Test deep_copy Kokkos::deep_copy(b, a); - b.template sync(); + if (use_templ_sync) { + b.template sync(); + } else { + b.sync_host(); + } // Perform same checks on b as done on a // Check device view is initialized as expected @@ -183,6 +200,145 @@ struct test_dual_view_deep_copy { } // end run_me test_dual_view_deep_copy() { + run_me >(10, 5, + true); + run_me >(10, 5, + false); + // Test zero length but allocated (a.d_view.data!=nullptr but + // a.d_view.span()==0) + run_me >(0, 5, true); + run_me >(0, 5, + false); + + // Test default constructed view + run_me >(-1, 5, + true); + run_me >(-1, 5, + false); + } +}; + +template +struct test_dualview_resize { + typedef Scalar scalar_type; + typedef Device execution_space; + + template + void run_me() { + const unsigned int n = 10; + const unsigned int m = 5; + const unsigned int factor = 2; + + ViewType a("A", n, m); + Kokkos::deep_copy(a.d_view, 1); + + /* Covers case "Resize on Device" */ + a.modify_device(); + Kokkos::resize(a, factor * n, factor * m); + ASSERT_EQ(a.extent(0), n * factor); + ASSERT_EQ(a.extent(1), m * factor); + + Kokkos::deep_copy(a.d_view, 1); + a.sync_host(); + + // Check device view is initialized as expected + scalar_type a_d_sum = 0; + // Execute on the execution_space associated with t_dev's memory space + typedef typename ViewType::t_dev::memory_space::execution_space + t_dev_exec_space; + Kokkos::parallel_reduce( + Kokkos::RangePolicy(0, a.d_view.extent(0)), + SumViewEntriesFunctor(a.d_view), + a_d_sum); + + // Check host view is synced as expected + scalar_type a_h_sum = 0; + for (size_t i = 0; i < a.h_view.extent(0); ++i) + for (size_t j = 0; j < a.h_view.extent(1); ++j) { + a_h_sum += a.h_view(i, j); + } + + // Check + ASSERT_EQ(a_h_sum, a_d_sum); + ASSERT_EQ(a_h_sum, a.extent(0) * a.extent(1)); + + /* Covers case "Resize on Host" */ + a.modify_host(); + + Kokkos::resize(a, n / factor, m / factor); + ASSERT_EQ(a.extent(0), n / factor); + ASSERT_EQ(a.extent(1), m / factor); + + a.sync_device(); + + // Check device view is initialized as expected + a_d_sum = 0; + // Execute on the execution_space associated with t_dev's memory space + typedef typename ViewType::t_dev::memory_space::execution_space + t_dev_exec_space; + Kokkos::parallel_reduce( + Kokkos::RangePolicy(0, a.d_view.extent(0)), + SumViewEntriesFunctor(a.d_view), + a_d_sum); + + // Check host view is synced as expected + a_h_sum = 0; + for (size_t i = 0; i < a.h_view.extent(0); ++i) + for (size_t j = 0; j < a.h_view.extent(1); ++j) { + a_h_sum += a.h_view(i, j); + } + + // Check + ASSERT_EQ(a_h_sum, a.extent(0) * a.extent(1)); + ASSERT_EQ(a_h_sum, a_d_sum); + + } // end run_me + + test_dualview_resize() { + run_me >(); + } +}; + +template +struct test_dualview_realloc { + typedef Scalar scalar_type; + typedef Device execution_space; + + template + void run_me() { + const unsigned int n = 10; + const unsigned int m = 5; + + ViewType a("A", n, m); + Kokkos::realloc(a, n, m); + + Kokkos::deep_copy(a.d_view, 1); + a.modify_device(); + a.sync_host(); + + // Check device view is initialized as expected + scalar_type a_d_sum = 0; + // Execute on the execution_space associated with t_dev's memory space + typedef typename ViewType::t_dev::memory_space::execution_space + t_dev_exec_space; + Kokkos::parallel_reduce( + Kokkos::RangePolicy(0, a.d_view.extent(0)), + SumViewEntriesFunctor(a.d_view), + a_d_sum); + + // Check host view is synced as expected + scalar_type a_h_sum = 0; + for (size_t i = 0; i < a.h_view.extent(0); ++i) + for (size_t j = 0; j < a.h_view.extent(1); ++j) { + a_h_sum += a.h_view(i, j); + } + + // Check + ASSERT_EQ(a_h_sum, a.extent(0) * a.extent(1)); + ASSERT_EQ(a_h_sum, a_d_sum); + } // end run_me + + test_dualview_realloc() { run_me >(); } }; @@ -190,8 +346,8 @@ struct test_dual_view_deep_copy { } // namespace Impl template -void test_dualview_combinations(unsigned int size) { - Impl::test_dualview_combinations test(size); +void test_dualview_combinations(unsigned int size, bool with_init) { + Impl::test_dualview_combinations test(size, with_init); ASSERT_EQ(test.result, 0); } @@ -200,8 +356,22 @@ void test_dualview_deep_copy() { Impl::test_dual_view_deep_copy(); } +template +void test_dualview_realloc() { + Impl::test_dualview_realloc(); +} + +template +void test_dualview_resize() { + Impl::test_dualview_resize(); +} + TEST(TEST_CATEGORY, dualview_combination) { - test_dualview_combinations(10); + test_dualview_combinations(10, true); +} + +TEST(TEST_CATEGORY, dualview_combinations_without_init) { + test_dualview_combinations(10, false); } TEST(TEST_CATEGORY, dualview_deep_copy) { @@ -209,6 +379,14 @@ TEST(TEST_CATEGORY, dualview_deep_copy) { test_dualview_deep_copy(); } +TEST(TEST_CATEGORY, dualview_realloc) { + test_dualview_realloc(); +} + +TEST(TEST_CATEGORY, dualview_resize) { + test_dualview_resize(); +} + } // namespace Test -#endif // KOKKOS_TEST_UNORDERED_MAP_HPP +#endif // KOKKOS_TEST_DUALVIEW_HPP diff --git a/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp b/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp index 3692aa8a12..5c1d0229cb 100644 --- a/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp +++ b/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp @@ -706,8 +706,6 @@ class TestDynViewAPI { typedef typename View0::host_mirror_space host_view_space; - TestDynViewAPI() {} - static void run_tests() { run_test_resize_realloc(); run_test_mirror(); @@ -1078,12 +1076,12 @@ class TestDynViewAPI { ASSERT_TRUE(Kokkos::is_dyn_rank_view::value); ASSERT_FALSE(Kokkos::is_dyn_rank_view >::value); - ASSERT_TRUE(dx.data() == 0); // Okay with UVM - ASSERT_TRUE(dy.data() == 0); // Okay with UVM - ASSERT_TRUE(dz.data() == 0); // Okay with UVM - ASSERT_TRUE(hx.data() == 0); - ASSERT_TRUE(hy.data() == 0); - ASSERT_TRUE(hz.data() == 0); + ASSERT_TRUE(dx.data() == nullptr); // Okay with UVM + ASSERT_TRUE(dy.data() == nullptr); // Okay with UVM + ASSERT_TRUE(dz.data() == nullptr); // Okay with UVM + ASSERT_TRUE(hx.data() == nullptr); + ASSERT_TRUE(hy.data() == nullptr); + ASSERT_TRUE(hz.data() == nullptr); ASSERT_EQ(dx.extent(0), 0u); // Okay with UVM ASSERT_EQ(dy.extent(0), 0u); // Okay with UVM ASSERT_EQ(dz.extent(0), 0u); // Okay with UVM @@ -1154,11 +1152,11 @@ class TestDynViewAPI { ASSERT_EQ(dx.use_count(), size_t(2)); - ASSERT_FALSE(dx.data() == 0); - ASSERT_FALSE(const_dx.data() == 0); - ASSERT_FALSE(unmanaged_dx.data() == 0); - ASSERT_FALSE(unmanaged_from_ptr_dx.data() == 0); - ASSERT_FALSE(dy.data() == 0); + ASSERT_FALSE(dx.data() == nullptr); + ASSERT_FALSE(const_dx.data() == nullptr); + ASSERT_FALSE(unmanaged_dx.data() == nullptr); + ASSERT_FALSE(unmanaged_from_ptr_dx.data() == nullptr); + ASSERT_FALSE(dy.data() == nullptr); ASSERT_NE(dx, dy); ASSERT_EQ(dx.extent(0), unsigned(N0)); @@ -1318,17 +1316,17 @@ class TestDynViewAPI { ASSERT_NE(dx, dz); dx = dView0(); - ASSERT_TRUE(dx.data() == 0); - ASSERT_FALSE(dy.data() == 0); - ASSERT_FALSE(dz.data() == 0); + ASSERT_TRUE(dx.data() == nullptr); + ASSERT_FALSE(dy.data() == nullptr); + ASSERT_FALSE(dz.data() == nullptr); dy = dView0(); - ASSERT_TRUE(dx.data() == 0); - ASSERT_TRUE(dy.data() == 0); - ASSERT_FALSE(dz.data() == 0); + ASSERT_TRUE(dx.data() == nullptr); + ASSERT_TRUE(dy.data() == nullptr); + ASSERT_FALSE(dz.data() == nullptr); dz = dView0(); - ASSERT_TRUE(dx.data() == 0); - ASSERT_TRUE(dy.data() == 0); - ASSERT_TRUE(dz.data() == 0); + ASSERT_TRUE(dx.data() == nullptr); + ASSERT_TRUE(dy.data() == nullptr); + ASSERT_TRUE(dz.data() == nullptr); // View - DynRankView Interoperability tests // deep_copy from view to dynrankview diff --git a/lib/kokkos/containers/unit_tests/TestDynViewAPI_generic.hpp b/lib/kokkos/containers/unit_tests/TestDynViewAPI_generic.hpp index 90ca5df194..b3e2812b44 100644 --- a/lib/kokkos/containers/unit_tests/TestDynViewAPI_generic.hpp +++ b/lib/kokkos/containers/unit_tests/TestDynViewAPI_generic.hpp @@ -44,7 +44,10 @@ #include namespace Test { +// FIXME_HIP attempt to access inaccessible memory space +#ifndef KOKKOS_ENABLE_HIP TEST(TEST_CATEGORY, dyn_rank_view_api_generic) { TestDynViewAPI::run_tests(); } +#endif } // namespace Test diff --git a/lib/kokkos/containers/unit_tests/TestDynViewAPI_rank12345.hpp b/lib/kokkos/containers/unit_tests/TestDynViewAPI_rank12345.hpp index 050ebbe35c..86a2e4e954 100644 --- a/lib/kokkos/containers/unit_tests/TestDynViewAPI_rank12345.hpp +++ b/lib/kokkos/containers/unit_tests/TestDynViewAPI_rank12345.hpp @@ -45,7 +45,10 @@ #include namespace Test { +// FIXME_HIP failing with wrong value +#ifndef KOKKOS_ENABLE_HIP TEST(TEST_CATEGORY, dyn_rank_view_api_operator_rank12345) { TestDynViewAPI::run_operator_test_rank12345(); } +#endif } // namespace Test diff --git a/lib/kokkos/containers/unit_tests/TestDynamicView.hpp b/lib/kokkos/containers/unit_tests/TestDynamicView.hpp index 235464ef07..8eabbcb371 100644 --- a/lib/kokkos/containers/unit_tests/TestDynamicView.hpp +++ b/lib/kokkos/containers/unit_tests/TestDynamicView.hpp @@ -79,7 +79,6 @@ struct TestDynamicView { ASSERT_EQ(da.size(), da_size); #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) Kokkos::parallel_for( Kokkos::RangePolicy(0, da_size), KOKKOS_LAMBDA(const int i) { da(i) = Scalar(i); }); @@ -93,7 +92,6 @@ struct TestDynamicView { result_sum); ASSERT_EQ(result_sum, (value_type)(da_size * (da_size - 1) / 2)); -#endif #endif // add 3x more entries i.e. 4x larger than previous size @@ -103,7 +101,6 @@ struct TestDynamicView { ASSERT_EQ(da.size(), da_resize); #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) Kokkos::parallel_for( Kokkos::RangePolicy(da_size, da_resize), KOKKOS_LAMBDA(const int i) { da(i) = Scalar(i); }); @@ -118,7 +115,6 @@ struct TestDynamicView { ASSERT_EQ(new_result_sum + result_sum, (value_type)(da_resize * (da_resize - 1) / 2)); -#endif #endif } // end scope @@ -135,7 +131,6 @@ struct TestDynamicView { ASSERT_EQ(da.size(), da_size); #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) Kokkos::parallel_for( Kokkos::RangePolicy(0, da_size), KOKKOS_LAMBDA(const int i) { da(i) = Scalar(i); }); @@ -149,7 +144,6 @@ struct TestDynamicView { result_sum); ASSERT_EQ(result_sum, (value_type)(da_size * (da_size - 1) / 2)); -#endif #endif // add 3x more entries i.e. 4x larger than previous size @@ -159,7 +153,6 @@ struct TestDynamicView { ASSERT_EQ(da.size(), da_resize); #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) Kokkos::parallel_for( Kokkos::RangePolicy(da_size, da_resize), KOKKOS_LAMBDA(const int i) { da(i) = Scalar(i); }); @@ -174,7 +167,6 @@ struct TestDynamicView { ASSERT_EQ(new_result_sum + result_sum, (value_type)(da_resize * (da_resize - 1) / 2)); -#endif #endif } // end scope @@ -191,7 +183,6 @@ struct TestDynamicView { ASSERT_EQ(da.size(), da_size); #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) Kokkos::parallel_for( Kokkos::RangePolicy(0, da_size), KOKKOS_LAMBDA(const int i) { da(i) = Scalar(i); }); @@ -205,7 +196,6 @@ struct TestDynamicView { result_sum); ASSERT_EQ(result_sum, (value_type)(da_size * (da_size - 1) / 2)); -#endif #endif // remove the final 3/4 entries i.e. first 1/4 remain @@ -214,7 +204,6 @@ struct TestDynamicView { ASSERT_EQ(da.size(), da_resize); #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) Kokkos::parallel_for( Kokkos::RangePolicy(0, da_resize), KOKKOS_LAMBDA(const int i) { da(i) = Scalar(i); }); @@ -228,7 +217,6 @@ struct TestDynamicView { new_result_sum); ASSERT_EQ(new_result_sum, (value_type)(da_resize * (da_resize - 1) / 2)); -#endif #endif } // end scope } diff --git a/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp b/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp index 49b71cdea7..318132500c 100644 --- a/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp +++ b/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp @@ -50,9 +50,13 @@ #include #include +#ifndef M_PI +#define M_PI 3.14159265358979323846 +#endif + namespace Test { -// Just save the data in the report. Informative text goies in the +// Just save the data in the report. Informative text goes in the // operator<<(..). template struct ThreeValReport { @@ -85,7 +89,7 @@ struct ErrorReporterDriverBase { error_reporter_type; error_reporter_type m_errorReporter; - ErrorReporterDriverBase(int reporter_capacity, int test_size) + ErrorReporterDriverBase(int reporter_capacity, int /*test_size*/) : m_errorReporter(reporter_capacity) {} KOKKOS_INLINE_FUNCTION bool error_condition(const int work_idx) const { @@ -176,7 +180,8 @@ struct ErrorReporterDriver : public ErrorReporterDriverBase { } }; -#if defined(KOKKOS_CLASS_LAMBDA) +#if defined(KOKKOS_CLASS_LAMBDA) && \ + (!defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_CUDA_LAMBDA)) template struct ErrorReporterDriverUseLambda : public ErrorReporterDriverBase { @@ -225,7 +230,8 @@ struct ErrorReporterDriverNativeOpenMP }; #endif -#if defined(KOKKOS_CLASS_LAMBDA) +#if defined(KOKKOS_CLASS_LAMBDA) && \ + (!defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_CUDA_LAMBDA)) TEST(TEST_CATEGORY, ErrorReporterViaLambda) { TestErrorReporter>(); } diff --git a/lib/kokkos/containers/unit_tests/rocm/TestROCm_Category.hpp b/lib/kokkos/containers/unit_tests/TestHIP_Category.hpp similarity index 93% rename from lib/kokkos/containers/unit_tests/rocm/TestROCm_Category.hpp rename to lib/kokkos/containers/unit_tests/TestHIP_Category.hpp index d37cd05db6..c2d60d1814 100644 --- a/lib/kokkos/containers/unit_tests/rocm/TestROCm_Category.hpp +++ b/lib/kokkos/containers/unit_tests/TestHIP_Category.hpp @@ -42,10 +42,10 @@ //@HEADER */ -#ifndef KOKKOS_TEST_ROCM_HPP -#define KOKKOS_TEST_ROCM_HPP +#ifndef KOKKOS_TEST_HIP_HPP +#define KOKKOS_TEST_HIP_HPP -#define TEST_CATEGORY rocm -#define TEST_EXECSPACE Kokkos::Experimental::ROCm +#define TEST_CATEGORY hip +#define TEST_EXECSPACE Kokkos::Experimental::HIP #endif diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_Category.hpp b/lib/kokkos/containers/unit_tests/TestHPX_Category.hpp similarity index 100% rename from lib/kokkos/containers/unit_tests/hpx/TestHPX_Category.hpp rename to lib/kokkos/containers/unit_tests/TestHPX_Category.hpp diff --git a/lib/kokkos/containers/unit_tests/TestOffsetView.hpp b/lib/kokkos/containers/unit_tests/TestOffsetView.hpp index 12bcda9524..5114b8022f 100644 --- a/lib/kokkos/containers/unit_tests/TestOffsetView.hpp +++ b/lib/kokkos/containers/unit_tests/TestOffsetView.hpp @@ -60,7 +60,7 @@ using std::endl; namespace Test { template -void test_offsetview_construction(unsigned int size) { +void test_offsetview_construction() { typedef Kokkos::Experimental::OffsetView offset_view_type; typedef Kokkos::View view_type; @@ -185,15 +185,17 @@ void test_offsetview_construction(unsigned int size) { Kokkos::deep_copy(view3D, 1); - Kokkos::Array begins = {{-10, -20, -30}}; - Kokkos::Experimental::OffsetView offsetView3D(view3D, - begins); - typedef Kokkos::MDRangePolicy, Kokkos::IndexType > range3_type; typedef typename range3_type::point_type point3_type; + typename point3_type::value_type begins0 = -10, begins1 = -20, + begins2 = -30; + Kokkos::Array begins = {{begins0, begins1, begins2}}; + Kokkos::Experimental::OffsetView offsetView3D(view3D, + begins); + range3_type rangePolicy3DZero(point3_type{{0, 0, 0}}, point3_type{{extent0, extent1, extent2}}); @@ -207,9 +209,8 @@ void test_offsetview_construction(unsigned int size) { view3DSum); range3_type rangePolicy3D( - point3_type{{begins[0], begins[1], begins[2]}}, - point3_type{ - {begins[0] + extent0, begins[1] + extent1, begins[2] + extent2}}); + point3_type{{begins0, begins1, begins2}}, + point3_type{{begins0 + extent0, begins1 + extent1, begins2 + extent2}}); int offsetView3DSum = 0; Kokkos::parallel_reduce( @@ -388,7 +389,7 @@ void test_offsetview_unmanaged_construction() { } template -void test_offsetview_subview(unsigned int size) { +void test_offsetview_subview() { { // test subview 1 Kokkos::Experimental::OffsetView sliceMe("offsetToSlice", {-10, 20}); @@ -675,7 +676,7 @@ void test_offsetview_offsets_rank3() { #endif TEST(TEST_CATEGORY, offsetview_construction) { - test_offsetview_construction(10); + test_offsetview_construction(); } TEST(TEST_CATEGORY, offsetview_unmanaged_construction) { @@ -683,7 +684,7 @@ TEST(TEST_CATEGORY, offsetview_unmanaged_construction) { } TEST(TEST_CATEGORY, offsetview_subview) { - test_offsetview_subview(10); + test_offsetview_subview(); } #if defined(KOKKOS_ENABLE_CUDA_LAMBDA) || !defined(KOKKOS_ENABLE_CUDA) diff --git a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_Category.hpp b/lib/kokkos/containers/unit_tests/TestOpenMP_Category.hpp similarity index 100% rename from lib/kokkos/containers/unit_tests/openmp/TestOpenMP_Category.hpp rename to lib/kokkos/containers/unit_tests/TestOpenMP_Category.hpp diff --git a/lib/kokkos/containers/unit_tests/TestScatterView.hpp b/lib/kokkos/containers/unit_tests/TestScatterView.hpp index 93b69cc769..915d96d321 100644 --- a/lib/kokkos/containers/unit_tests/TestScatterView.hpp +++ b/lib/kokkos/containers/unit_tests/TestScatterView.hpp @@ -50,21 +50,21 @@ namespace Test { -template struct test_scatter_view_impl_cls; -template -struct test_scatter_view_impl_cls { public: - typedef Kokkos::Experimental::ScatterView scatter_view_type; - typedef Kokkos::View orig_view_type; + typedef Kokkos::View orig_view_type; scatter_view_type scatter_view; int scatterSize; @@ -90,7 +90,8 @@ struct test_scatter_view_impl_cls(0, n); + auto policy = + Kokkos::RangePolicy(0, n); Kokkos::parallel_for(policy, *this, "scatter_view_test: Sum"); } @@ -123,17 +124,17 @@ struct test_scatter_view_impl_cls -struct test_scatter_view_impl_cls { public: - typedef Kokkos::Experimental::ScatterView scatter_view_type; - typedef Kokkos::View orig_view_type; + typedef Kokkos::View orig_view_type; scatter_view_type scatter_view; int scatterSize; @@ -159,7 +160,8 @@ struct test_scatter_view_impl_cls(0, n); + auto policy = + Kokkos::RangePolicy(0, n); Kokkos::parallel_for(policy, *this, "scatter_view_test: Prod"); } @@ -192,17 +194,17 @@ struct test_scatter_view_impl_cls -struct test_scatter_view_impl_cls { public: - typedef Kokkos::Experimental::ScatterView scatter_view_type; - typedef Kokkos::View orig_view_type; + typedef Kokkos::View orig_view_type; scatter_view_type scatter_view; int scatterSize; @@ -228,7 +230,8 @@ struct test_scatter_view_impl_cls(0, n); + auto policy = + Kokkos::RangePolicy(0, n); Kokkos::parallel_for(policy, *this, "scatter_view_test: Prod"); } @@ -261,17 +264,17 @@ struct test_scatter_view_impl_cls -struct test_scatter_view_impl_cls { public: - typedef Kokkos::Experimental::ScatterView scatter_view_type; - typedef Kokkos::View orig_view_type; + typedef Kokkos::View orig_view_type; scatter_view_type scatter_view; int scatterSize; @@ -297,7 +300,7 @@ struct test_scatter_view_impl_cls(0, n); + Kokkos::RangePolicy policy(0, n); Kokkos::parallel_for(policy, *this, "scatter_view_test: Prod"); } @@ -330,20 +333,18 @@ struct test_scatter_view_impl_cls struct test_scatter_view_config { public: typedef - typename test_scatter_view_impl_cls::scatter_view_type scatter_view_def; - typedef typename test_scatter_view_impl_cls::orig_view_type orig_view_def; - test_scatter_view_config() {} - void run_test(int n) { // Test creation via create_scatter_view { @@ -351,7 +352,7 @@ struct test_scatter_view_config { scatter_view_def scatter_view = Kokkos::Experimental::create_scatter_view< op, duplication, contribution>(original_view); - test_scatter_view_impl_cls scatter_view_test_impl(scatter_view); scatter_view_test_impl.initialize(original_view); @@ -379,7 +380,7 @@ struct test_scatter_view_config { orig_view_def original_view("original_view", n); scatter_view_def scatter_view(original_view); - test_scatter_view_impl_cls scatter_view_test_impl(scatter_view); scatter_view_test_impl.initialize(original_view); @@ -405,17 +406,18 @@ struct test_scatter_view_config { } }; -template +template struct TestDuplicatedScatterView { TestDuplicatedScatterView(int n) { // ScatterSum test - test_scatter_view_config< - ExecSpace, Kokkos::LayoutRight, Kokkos::Experimental::ScatterDuplicated, - Kokkos::Experimental::ScatterNonAtomic, ScatterType> + test_scatter_view_config test_sv_right_config; test_sv_right_config.run_test(n); test_scatter_view_config< - ExecSpace, Kokkos::LayoutLeft, Kokkos::Experimental::ScatterDuplicated, + DeviceType, Kokkos::LayoutLeft, Kokkos::Experimental::ScatterDuplicated, Kokkos::Experimental::ScatterNonAtomic, ScatterType> test_sv_left_config; test_sv_left_config.run_test(n); @@ -429,6 +431,16 @@ template struct TestDuplicatedScatterView { TestDuplicatedScatterView(int) {} }; +template +struct TestDuplicatedScatterView< + Kokkos::Device, ScatterType> { + TestDuplicatedScatterView(int) {} +}; +template +struct TestDuplicatedScatterView< + Kokkos::Device, ScatterType> { + TestDuplicatedScatterView(int) {} +}; #endif #ifdef KOKKOS_ENABLE_ROCM @@ -440,17 +452,15 @@ struct TestDuplicatedScatterView { }; #endif -template +template void test_scatter_view(int n) { - // all of these configurations should compile okay, but only some of them are - // correct and/or sensible in terms of memory use - Kokkos::Experimental::UniqueToken unique_token{ExecSpace()}; + using execution_space = typename DeviceType::execution_space; // no atomics or duplication is only sensible if the execution space // is running essentially in serial (doesn't have to be Serial though, // we also test OpenMP with one thread: LAMMPS cares about that) - if (unique_token.size() == 1) { - test_scatter_view_config @@ -458,9 +468,9 @@ void test_scatter_view(int n) { test_sv_config.run_test(n); } #ifdef KOKKOS_ENABLE_SERIAL - if (!std::is_same::value) { + if (!std::is_same::value) { #endif - test_scatter_view_config test_sv_config; @@ -473,16 +483,18 @@ void test_scatter_view(int n) { constexpr std::size_t maximum_allowed_total_bytes = 8ull * 1024ull * 1024ull * 1024ull; std::size_t const maximum_allowed_copy_bytes = - maximum_allowed_total_bytes / std::size_t(unique_token.size()); + maximum_allowed_total_bytes / + std::size_t(execution_space().concurrency()); constexpr std::size_t bytes_per_value = sizeof(double) * 3; std::size_t const maximum_allowed_copy_values = maximum_allowed_copy_bytes / bytes_per_value; n = std::min(n, int(maximum_allowed_copy_values)); - TestDuplicatedScatterView duptest(n); + TestDuplicatedScatterView duptest(n); } +// FIXME_HIP ScatterView requires UniqueToken +#ifndef KOKKOS_ENABLE_HIP TEST(TEST_CATEGORY, scatterview) { -#ifndef KOKKOS_ENABLE_ROCM test_scatter_view(10); test_scatter_view(10); test_scatter_view(10); @@ -504,8 +516,38 @@ TEST(TEST_CATEGORY, scatterview) { test_scatter_view(big_n); test_scatter_view(big_n); test_scatter_view(big_n); +} + +TEST(TEST_CATEGORY, scatterview_devicetype) { + using device_type = + Kokkos::Device; + + test_scatter_view(10); + test_scatter_view(10); + test_scatter_view(10); + test_scatter_view(10); + +#ifdef KOKKOS_ENABLE_CUDA + if (std::is_same::value) { + using cuda_device_type = Kokkos::Device; + test_scatter_view(10); + test_scatter_view(10); + test_scatter_view(10); + test_scatter_view(10); + using cudauvm_device_type = + Kokkos::Device; + test_scatter_view( + 10); + test_scatter_view( + 10); + test_scatter_view( + 10); + test_scatter_view( + 10); + } #endif } +#endif } // namespace Test diff --git a/lib/kokkos/containers/unit_tests/serial/TestSerial_Category.hpp b/lib/kokkos/containers/unit_tests/TestSerial_Category.hpp similarity index 100% rename from lib/kokkos/containers/unit_tests/serial/TestSerial_Category.hpp rename to lib/kokkos/containers/unit_tests/TestSerial_Category.hpp diff --git a/lib/kokkos/containers/unit_tests/threads/TestThreads_Category.hpp b/lib/kokkos/containers/unit_tests/TestThreads_Category.hpp similarity index 100% rename from lib/kokkos/containers/unit_tests/threads/TestThreads_Category.hpp rename to lib/kokkos/containers/unit_tests/TestThreads_Category.hpp diff --git a/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp b/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp index 82782d3bf4..3ec3a4e5ec 100644 --- a/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp +++ b/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp @@ -174,6 +174,9 @@ struct TestFind { } // namespace Impl +// MSVC reports a syntax error for this test. +// WORKAROUND MSVC +#ifndef _WIN32 template void test_insert(uint32_t num_nodes, uint32_t num_inserts, uint32_t num_duplicates, bool near) { @@ -225,6 +228,7 @@ void test_insert(uint32_t num_nodes, uint32_t num_inserts, EXPECT_EQ(0u, map.size()); } } +#endif template void test_failed_insert(uint32_t num_nodes) { @@ -291,12 +295,17 @@ void test_deep_copy(uint32_t num_nodes) { } } +// FIXME_HIP deadlock +#ifndef KOKKOS_ENABLE_HIP +// WORKAROUND MSVC +#ifndef _WIN32 TEST(TEST_CATEGORY, UnorderedMap_insert) { for (int i = 0; i < 500; ++i) { test_insert(100000, 90000, 100, true); test_insert(100000, 90000, 100, false); } } +#endif TEST(TEST_CATEGORY, UnorderedMap_failed_insert) { for (int i = 0; i < 1000; ++i) test_failed_insert(10000); @@ -305,6 +314,19 @@ TEST(TEST_CATEGORY, UnorderedMap_failed_insert) { TEST(TEST_CATEGORY, UnorderedMap_deep_copy) { for (int i = 0; i < 2; ++i) test_deep_copy(10000); } +#endif + +TEST(TEST_CATEGORY, UnorderedMap_valid_empty) { + using Key = int; + using Value = int; + using Map = Kokkos::UnorderedMap; + + Map m{}; + Map n{}; + n = Map{m.capacity()}; + n.rehash(m.capacity()); + Kokkos::deep_copy(n, m); +} } // namespace Test diff --git a/lib/kokkos/containers/unit_tests/cuda/TestCuda_DynRankViewAPI_rank67.cpp b/lib/kokkos/containers/unit_tests/cuda/TestCuda_DynRankViewAPI_rank67.cpp deleted file mode 100644 index 19e248dd93..0000000000 --- a/lib/kokkos/containers/unit_tests/cuda/TestCuda_DynRankViewAPI_rank67.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/cuda/TestCuda_ScatterView.cpp b/lib/kokkos/containers/unit_tests/cuda/TestCuda_ScatterView.cpp deleted file mode 100644 index 10b63d037d..0000000000 --- a/lib/kokkos/containers/unit_tests/cuda/TestCuda_ScatterView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/cuda/TestCuda_StaticCrsGraph.cpp b/lib/kokkos/containers/unit_tests/cuda/TestCuda_StaticCrsGraph.cpp deleted file mode 100644 index 9c93da9c50..0000000000 --- a/lib/kokkos/containers/unit_tests/cuda/TestCuda_StaticCrsGraph.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/cuda/TestCuda_UnorderedMap.cpp b/lib/kokkos/containers/unit_tests/cuda/TestCuda_UnorderedMap.cpp deleted file mode 100644 index b204e68977..0000000000 --- a/lib/kokkos/containers/unit_tests/cuda/TestCuda_UnorderedMap.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/cuda/TestCuda_ViewCtorPropEmbeddedDim.cpp b/lib/kokkos/containers/unit_tests/cuda/TestCuda_ViewCtorPropEmbeddedDim.cpp deleted file mode 100644 index c865deb0b2..0000000000 --- a/lib/kokkos/containers/unit_tests/cuda/TestCuda_ViewCtorPropEmbeddedDim.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_generic.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_generic.cpp deleted file mode 100644 index 778bd891d6..0000000000 --- a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_generic.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank12345.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank12345.cpp deleted file mode 100644 index 0bb77a266d..0000000000 --- a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank12345.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank67.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank67.cpp deleted file mode 100644 index 6594cb3213..0000000000 --- a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank67.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynamicView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynamicView.cpp deleted file mode 100644 index c1efc778a6..0000000000 --- a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynamicView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ErrorReporter.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ErrorReporter.cpp deleted file mode 100644 index 3f68c6d07f..0000000000 --- a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ErrorReporter.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_OffsetView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_OffsetView.cpp deleted file mode 100644 index 1719300228..0000000000 --- a/lib/kokkos/containers/unit_tests/hpx/TestHPX_OffsetView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ScatterView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ScatterView.cpp deleted file mode 100644 index 8f9eb05918..0000000000 --- a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ScatterView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_StaticCrsGraph.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_StaticCrsGraph.cpp deleted file mode 100644 index 4f513efb0f..0000000000 --- a/lib/kokkos/containers/unit_tests/hpx/TestHPX_StaticCrsGraph.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_UnorderedMap.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_UnorderedMap.cpp deleted file mode 100644 index 517135290a..0000000000 --- a/lib/kokkos/containers/unit_tests/hpx/TestHPX_UnorderedMap.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp deleted file mode 100644 index de2e96be73..0000000000 --- a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DynRankViewAPI_generic.cpp b/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DynRankViewAPI_generic.cpp deleted file mode 100644 index 637be64dfa..0000000000 --- a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DynRankViewAPI_generic.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DynRankViewAPI_rank12345.cpp b/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DynRankViewAPI_rank12345.cpp deleted file mode 100644 index 01b57a1690..0000000000 --- a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DynRankViewAPI_rank12345.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DynRankViewAPI_rank67.cpp b/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DynRankViewAPI_rank67.cpp deleted file mode 100644 index 7d742eaeed..0000000000 --- a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DynRankViewAPI_rank67.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DynamicView.cpp b/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DynamicView.cpp deleted file mode 100644 index 75b616f168..0000000000 --- a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DynamicView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_ErrorReporter.cpp b/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_ErrorReporter.cpp deleted file mode 100644 index 1f00f18532..0000000000 --- a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_ErrorReporter.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_OffsetView.cpp b/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_OffsetView.cpp deleted file mode 100644 index 98531ff212..0000000000 --- a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_OffsetView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_ScatterView.cpp b/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_ScatterView.cpp deleted file mode 100644 index c49577f75d..0000000000 --- a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_ScatterView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_StaticCrsGraph.cpp b/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_StaticCrsGraph.cpp deleted file mode 100644 index d8ab7b6b21..0000000000 --- a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_StaticCrsGraph.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_UnorderedMap.cpp b/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_UnorderedMap.cpp deleted file mode 100644 index c3db0c0d88..0000000000 --- a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_UnorderedMap.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_Vector.cpp b/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_Vector.cpp deleted file mode 100644 index 7ac49f24fb..0000000000 --- a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_Vector.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_ViewCtorPropEmbeddedDim.cpp b/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_ViewCtorPropEmbeddedDim.cpp deleted file mode 100644 index b9ae5d80ed..0000000000 --- a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_ViewCtorPropEmbeddedDim.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/rocm/TestROCm_BitSet.cpp b/lib/kokkos/containers/unit_tests/rocm/TestROCm_BitSet.cpp deleted file mode 100644 index c72077eb4c..0000000000 --- a/lib/kokkos/containers/unit_tests/rocm/TestROCm_BitSet.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/rocm/TestROCm_DualView.cpp b/lib/kokkos/containers/unit_tests/rocm/TestROCm_DualView.cpp deleted file mode 100644 index e9820395ba..0000000000 --- a/lib/kokkos/containers/unit_tests/rocm/TestROCm_DualView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/rocm/TestROCm_DynRankViewAPI_generic.cpp b/lib/kokkos/containers/unit_tests/rocm/TestROCm_DynRankViewAPI_generic.cpp deleted file mode 100644 index 7a3dd65f0e..0000000000 --- a/lib/kokkos/containers/unit_tests/rocm/TestROCm_DynRankViewAPI_generic.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/rocm/TestROCm_DynRankViewAPI_rank12345.cpp b/lib/kokkos/containers/unit_tests/rocm/TestROCm_DynRankViewAPI_rank12345.cpp deleted file mode 100644 index 3963dd9c9c..0000000000 --- a/lib/kokkos/containers/unit_tests/rocm/TestROCm_DynRankViewAPI_rank12345.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/rocm/TestROCm_DynRankViewAPI_rank67.cpp b/lib/kokkos/containers/unit_tests/rocm/TestROCm_DynRankViewAPI_rank67.cpp deleted file mode 100644 index b9a4582622..0000000000 --- a/lib/kokkos/containers/unit_tests/rocm/TestROCm_DynRankViewAPI_rank67.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/rocm/TestROCm_DynamicView.cpp b/lib/kokkos/containers/unit_tests/rocm/TestROCm_DynamicView.cpp deleted file mode 100644 index 285ed916c4..0000000000 --- a/lib/kokkos/containers/unit_tests/rocm/TestROCm_DynamicView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/rocm/TestROCm_ErrorReporter.cpp b/lib/kokkos/containers/unit_tests/rocm/TestROCm_ErrorReporter.cpp deleted file mode 100644 index 2af2f79a16..0000000000 --- a/lib/kokkos/containers/unit_tests/rocm/TestROCm_ErrorReporter.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/rocm/TestROCm_ScatterView.cpp b/lib/kokkos/containers/unit_tests/rocm/TestROCm_ScatterView.cpp deleted file mode 100644 index f7000bc99e..0000000000 --- a/lib/kokkos/containers/unit_tests/rocm/TestROCm_ScatterView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/rocm/TestROCm_StaticCrsGraph.cpp b/lib/kokkos/containers/unit_tests/rocm/TestROCm_StaticCrsGraph.cpp deleted file mode 100644 index bb1e04c536..0000000000 --- a/lib/kokkos/containers/unit_tests/rocm/TestROCm_StaticCrsGraph.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/rocm/TestROCm_UnorderedMap.cpp b/lib/kokkos/containers/unit_tests/rocm/TestROCm_UnorderedMap.cpp deleted file mode 100644 index 7b8172fabd..0000000000 --- a/lib/kokkos/containers/unit_tests/rocm/TestROCm_UnorderedMap.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/rocm/TestROCm_Vector.cpp b/lib/kokkos/containers/unit_tests/rocm/TestROCm_Vector.cpp deleted file mode 100644 index 1759797487..0000000000 --- a/lib/kokkos/containers/unit_tests/rocm/TestROCm_Vector.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/rocm/TestROCm_ViewCtorPropEmbeddedDim.cpp b/lib/kokkos/containers/unit_tests/rocm/TestROCm_ViewCtorPropEmbeddedDim.cpp deleted file mode 100644 index e95680445b..0000000000 --- a/lib/kokkos/containers/unit_tests/rocm/TestROCm_ViewCtorPropEmbeddedDim.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/serial/TestSerial_DynRankViewAPI_generic.cpp b/lib/kokkos/containers/unit_tests/serial/TestSerial_DynRankViewAPI_generic.cpp deleted file mode 100644 index e8f577c6ac..0000000000 --- a/lib/kokkos/containers/unit_tests/serial/TestSerial_DynRankViewAPI_generic.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/serial/TestSerial_DynRankViewAPI_rank12345.cpp b/lib/kokkos/containers/unit_tests/serial/TestSerial_DynRankViewAPI_rank12345.cpp deleted file mode 100644 index 7db8983c1b..0000000000 --- a/lib/kokkos/containers/unit_tests/serial/TestSerial_DynRankViewAPI_rank12345.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/serial/TestSerial_DynRankViewAPI_rank67.cpp b/lib/kokkos/containers/unit_tests/serial/TestSerial_DynRankViewAPI_rank67.cpp deleted file mode 100644 index a3a745efb5..0000000000 --- a/lib/kokkos/containers/unit_tests/serial/TestSerial_DynRankViewAPI_rank67.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/serial/TestSerial_DynamicView.cpp b/lib/kokkos/containers/unit_tests/serial/TestSerial_DynamicView.cpp deleted file mode 100644 index 6624e3aa07..0000000000 --- a/lib/kokkos/containers/unit_tests/serial/TestSerial_DynamicView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/serial/TestSerial_ErrorReporter.cpp b/lib/kokkos/containers/unit_tests/serial/TestSerial_ErrorReporter.cpp deleted file mode 100644 index 280302275f..0000000000 --- a/lib/kokkos/containers/unit_tests/serial/TestSerial_ErrorReporter.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/serial/TestSerial_OffsetView.cpp b/lib/kokkos/containers/unit_tests/serial/TestSerial_OffsetView.cpp deleted file mode 100644 index 5f8caf7c3f..0000000000 --- a/lib/kokkos/containers/unit_tests/serial/TestSerial_OffsetView.cpp +++ /dev/null @@ -1,46 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/serial/TestSerial_ScatterView.cpp b/lib/kokkos/containers/unit_tests/serial/TestSerial_ScatterView.cpp deleted file mode 100644 index 3f102e5cbc..0000000000 --- a/lib/kokkos/containers/unit_tests/serial/TestSerial_ScatterView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/serial/TestSerial_StaticCrsGraph.cpp b/lib/kokkos/containers/unit_tests/serial/TestSerial_StaticCrsGraph.cpp deleted file mode 100644 index 64f09e76e5..0000000000 --- a/lib/kokkos/containers/unit_tests/serial/TestSerial_StaticCrsGraph.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/serial/TestSerial_UnorderedMap.cpp b/lib/kokkos/containers/unit_tests/serial/TestSerial_UnorderedMap.cpp deleted file mode 100644 index a72be8e2fc..0000000000 --- a/lib/kokkos/containers/unit_tests/serial/TestSerial_UnorderedMap.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/serial/TestSerial_Vector.cpp b/lib/kokkos/containers/unit_tests/serial/TestSerial_Vector.cpp deleted file mode 100644 index 3826dab1d7..0000000000 --- a/lib/kokkos/containers/unit_tests/serial/TestSerial_Vector.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/serial/TestSerial_ViewCtorPropEmbeddedDim.cpp b/lib/kokkos/containers/unit_tests/serial/TestSerial_ViewCtorPropEmbeddedDim.cpp deleted file mode 100644 index 1251808bed..0000000000 --- a/lib/kokkos/containers/unit_tests/serial/TestSerial_ViewCtorPropEmbeddedDim.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/threads/TestThreads_DynRankViewAPI_generic.cpp b/lib/kokkos/containers/unit_tests/threads/TestThreads_DynRankViewAPI_generic.cpp deleted file mode 100644 index b015683bb9..0000000000 --- a/lib/kokkos/containers/unit_tests/threads/TestThreads_DynRankViewAPI_generic.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/threads/TestThreads_DynRankViewAPI_rank12345.cpp b/lib/kokkos/containers/unit_tests/threads/TestThreads_DynRankViewAPI_rank12345.cpp deleted file mode 100644 index dea56c408b..0000000000 --- a/lib/kokkos/containers/unit_tests/threads/TestThreads_DynRankViewAPI_rank12345.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/threads/TestThreads_DynRankViewAPI_rank67.cpp b/lib/kokkos/containers/unit_tests/threads/TestThreads_DynRankViewAPI_rank67.cpp deleted file mode 100644 index 17a289b506..0000000000 --- a/lib/kokkos/containers/unit_tests/threads/TestThreads_DynRankViewAPI_rank67.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/threads/TestThreads_DynamicView.cpp b/lib/kokkos/containers/unit_tests/threads/TestThreads_DynamicView.cpp deleted file mode 100644 index 499321dbbe..0000000000 --- a/lib/kokkos/containers/unit_tests/threads/TestThreads_DynamicView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/threads/TestThreads_ErrorReporter.cpp b/lib/kokkos/containers/unit_tests/threads/TestThreads_ErrorReporter.cpp deleted file mode 100644 index 513fdc4af6..0000000000 --- a/lib/kokkos/containers/unit_tests/threads/TestThreads_ErrorReporter.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/threads/TestThreads_OffsetView.cpp b/lib/kokkos/containers/unit_tests/threads/TestThreads_OffsetView.cpp deleted file mode 100644 index 717967b2ef..0000000000 --- a/lib/kokkos/containers/unit_tests/threads/TestThreads_OffsetView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/threads/TestThreads_ScatterView.cpp b/lib/kokkos/containers/unit_tests/threads/TestThreads_ScatterView.cpp deleted file mode 100644 index fbb37606ea..0000000000 --- a/lib/kokkos/containers/unit_tests/threads/TestThreads_ScatterView.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/threads/TestThreads_StaticCrsGraph.cpp b/lib/kokkos/containers/unit_tests/threads/TestThreads_StaticCrsGraph.cpp deleted file mode 100644 index 29117c4ef6..0000000000 --- a/lib/kokkos/containers/unit_tests/threads/TestThreads_StaticCrsGraph.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/threads/TestThreads_UnorderedMap.cpp b/lib/kokkos/containers/unit_tests/threads/TestThreads_UnorderedMap.cpp deleted file mode 100644 index 9a06288de4..0000000000 --- a/lib/kokkos/containers/unit_tests/threads/TestThreads_UnorderedMap.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/threads/TestThreads_Vector.cpp b/lib/kokkos/containers/unit_tests/threads/TestThreads_Vector.cpp deleted file mode 100644 index 33e8b26c8e..0000000000 --- a/lib/kokkos/containers/unit_tests/threads/TestThreads_Vector.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/containers/unit_tests/threads/TestThreads_ViewCtorPropEmbeddedDim.cpp b/lib/kokkos/containers/unit_tests/threads/TestThreads_ViewCtorPropEmbeddedDim.cpp deleted file mode 100644 index 567b224195..0000000000 --- a/lib/kokkos/containers/unit_tests/threads/TestThreads_ViewCtorPropEmbeddedDim.cpp +++ /dev/null @@ -1,47 +0,0 @@ - -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#include diff --git a/lib/kokkos/core/cmake/Dependencies.cmake b/lib/kokkos/core/cmake/Dependencies.cmake index 9ad7660bdf..cc901a4ede 100644 --- a/lib/kokkos/core/cmake/Dependencies.cmake +++ b/lib/kokkos/core/cmake/Dependencies.cmake @@ -1,5 +1,5 @@ TRIBITS_PACKAGE_DEFINE_DEPENDENCIES( - LIB_OPTIONAL_TPLS Pthread CUDA HWLOC QTHREADS DLlib HPX + LIB_OPTIONAL_TPLS Pthread CUDA HWLOC DLlib HPX TEST_OPTIONAL_TPLS CUSPARSE ) diff --git a/lib/kokkos/core/cmake/KokkosCore_config.h.in b/lib/kokkos/core/cmake/KokkosCore_config.h.in index f430c2b5f6..095c869a32 100644 --- a/lib/kokkos/core/cmake/KokkosCore_config.h.in +++ b/lib/kokkos/core/cmake/KokkosCore_config.h.in @@ -12,6 +12,7 @@ #endif #cmakedefine KOKKOS_ENABLE_CUDA +#cmakedefine KOKKOS_ENABLE_HIP #cmakedefine KOKKOS_ENABLE_OPENMP #cmakedefine KOKKOS_ENABLE_THREADS #cmakedefine KOKKOS_ENABLE_SERIAL @@ -63,6 +64,10 @@ #cmakedefine KOKKOS_ENABLE_ISA_POWERPCLE #endif +#ifdef KOKKOS_ENABLE_HIP +#cmakedefine KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE +#endif + #cmakedefine KOKKOS_ARCH_ARMV80 1 #cmakedefine KOKKOS_ARCH_ARMV81 1 #cmakedefine KOKKOS_ARCH_ARMV8_THUNDERX 1 diff --git a/lib/kokkos/core/perf_test/CMakeLists.txt b/lib/kokkos/core/perf_test/CMakeLists.txt index 79567835ee..ca695e2700 100644 --- a/lib/kokkos/core/perf_test/CMakeLists.txt +++ b/lib/kokkos/core/perf_test/CMakeLists.txt @@ -48,6 +48,14 @@ SET(SOURCES PerfTest_ViewResize_8.cpp ) +IF(Kokkos_ENABLE_HIP) +# FIXME requires TeamPolicy + LIST(REMOVE_ITEM SOURCES + PerfTest_CustomReduction.cpp + PerfTest_ExecSpacePartitioning.cpp + ) +ENDIF() + # Per #374, we always want to build this test, but we only want to run # it as a PERFORMANCE test. That's why we separate building the test # from running the test. @@ -58,11 +66,14 @@ KOKKOS_INCLUDE_DIRECTORIES("${CMAKE_CURRENT_SOURCE_DIR}/../../algorithms/src") KOKKOS_INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR}) KOKKOS_INCLUDE_DIRECTORIES(REQUIRED_DURING_INSTALLATION_TESTING ${CMAKE_CURRENT_SOURCE_DIR}) -KOKKOS_ADD_EXECUTABLE_AND_TEST( - PerfTestExec - SOURCES ${SOURCES} - CATEGORIES PERFORMANCE -) +# This test currently times out for MSVC +IF(NOT KOKKOS_CXX_COMPILER_ID STREQUAL "MSVC") + KOKKOS_ADD_EXECUTABLE_AND_TEST( + PerfTestExec + SOURCES ${SOURCES} + CATEGORIES PERFORMANCE + ) +ENDIF() KOKKOS_ADD_EXECUTABLE_AND_TEST( PerformanceTest_TaskDag diff --git a/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp b/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp index a5a376565d..2717b133bd 100644 --- a/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp +++ b/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp @@ -49,64 +49,9 @@ namespace Kokkos { -template -struct Dot; - -template -struct DotSingle; - -template -struct Scale; - -template -struct AXPBY; - -/** \brief Y = alpha * X + beta * Y */ -template -void axpby(const ConstScalarType& alpha, const ConstVectorType& X, - const ConstScalarType& beta, const VectorType& Y) { - typedef AXPBY functor; - - parallel_for(Y.extent(0), functor(alpha, X, beta, Y)); -} - -/** \brief Y *= alpha */ -template -void scale(const ConstScalarType& alpha, const VectorType& Y) { - typedef Scale functor; - - parallel_for(Y.extent(0), functor(alpha, Y)); -} - -template -void dot(const ConstVectorType& X, const ConstVectorType& Y, - const Finalize& finalize) { - typedef Dot functor; - - parallel_reduce(X.extent(0), functor(X, Y), finalize); -} - -template -void dot(const ConstVectorType& X, const Finalize& finalize) { - typedef DotSingle functor; - - parallel_reduce(X.extent(0), functor(X), finalize); -} - -} /* namespace Kokkos */ - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { - -template +template struct Dot { - typedef typename Device::execution_space execution_space; + typedef typename Type::execution_space execution_space; static_assert(static_cast(Type::Rank) == static_cast(1), "Dot static_assert Fail: Rank != 1"); @@ -136,9 +81,9 @@ struct Dot { static void init(value_type& update) { update = 0; } }; -template +template struct DotSingle { - typedef typename Device::execution_space execution_space; + typedef typename Type::execution_space execution_space; static_assert(static_cast(Type::Rank) == static_cast(1), "DotSingle static_assert Fail: Rank != 1"); @@ -169,9 +114,9 @@ struct DotSingle { static void init(value_type& update) { update = 0; } }; -template +template struct Scale { - typedef typename Device::execution_space execution_space; + typedef typename VectorType::execution_space execution_space; static_assert(static_cast(ScalarType::Rank) == static_cast(0), @@ -196,10 +141,9 @@ struct Scale { void operator()(int i) const { Y[i] *= alpha(); } }; -template +template struct AXPBY { - typedef typename Device::execution_space execution_space; + typedef typename VectorType::execution_space execution_space; static_assert(static_cast(ScalarType::Rank) == static_cast(0), @@ -233,4 +177,42 @@ struct AXPBY { } /* namespace Kokkos */ +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +/** \brief Y = alpha * X + beta * Y */ +template +void axpby(const ConstScalarType& alpha, const ConstVectorType& X, + const ConstScalarType& beta, const VectorType& Y) { + typedef AXPBY functor; + + parallel_for(Y.extent(0), functor(alpha, X, beta, Y)); +} + +/** \brief Y *= alpha */ +template +void scale(const ConstScalarType& alpha, const VectorType& Y) { + typedef Scale functor; + + parallel_for(Y.extent(0), functor(alpha, Y)); +} + +template +void dot(const ConstVectorType& X, const ConstVectorType& Y, + const Finalize& finalize) { + typedef Dot functor; + + parallel_reduce(X.extent(0), functor(X, Y), finalize); +} + +template +void dot(const ConstVectorType& X, const Finalize& finalize) { + typedef DotSingle functor; + + parallel_reduce(X.extent(0), functor(X), finalize); +} + +} /* namespace Kokkos */ + #endif /* #ifndef KOKKOS_BLAS_KERNELS_HPP */ diff --git a/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp b/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp index 5e85163acf..0916b230ec 100644 --- a/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp +++ b/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp @@ -69,7 +69,10 @@ struct InvNorm2 : public Kokkos::DotSingle { KOKKOS_INLINE_FUNCTION void final(value_type& result) const { - result = std::sqrt(result); +#ifndef KOKKOS_ENABLE_HIP // FIXME_HIP + using std::sqrt; +#endif + result = sqrt(result); Rjj() = result; inv() = (0 < result) ? 1.0 / result : 0; } diff --git a/lib/kokkos/core/perf_test/PerfTestMain.cpp b/lib/kokkos/core/perf_test/PerfTestMain.cpp index 8cd015fbe8..8f4d48d57b 100644 --- a/lib/kokkos/core/perf_test/PerfTestMain.cpp +++ b/lib/kokkos/core/perf_test/PerfTestMain.cpp @@ -54,13 +54,13 @@ int command_line_num_args(int n = 0) { return n_args; } -const char* command_line_arg(int k, char** input_args = NULL) { +const char* command_line_arg(int k, char** input_args = nullptr) { static char** args; - if (input_args != NULL) args = input_args; + if (input_args != nullptr) args = input_args; if (command_line_num_args() > k) return args[k]; else - return NULL; + return nullptr; } } // namespace Test diff --git a/lib/kokkos/core/perf_test/PerfTest_Category.hpp b/lib/kokkos/core/perf_test/PerfTest_Category.hpp index c2cff22502..0f24490bfe 100644 --- a/lib/kokkos/core/perf_test/PerfTest_Category.hpp +++ b/lib/kokkos/core/perf_test/PerfTest_Category.hpp @@ -50,7 +50,7 @@ namespace Test { extern int command_line_num_args(int n = 0); -extern const char* command_line_arg(int k, char** input_args = NULL); +extern const char* command_line_arg(int k, char** input_args = nullptr); } // namespace Test diff --git a/lib/kokkos/core/perf_test/PerfTest_CustomReduction.cpp b/lib/kokkos/core/perf_test/PerfTest_CustomReduction.cpp index d06851ec9b..75ca4a0d5a 100644 --- a/lib/kokkos/core/perf_test/PerfTest_CustomReduction.cpp +++ b/lib/kokkos/core/perf_test/PerfTest_CustomReduction.cpp @@ -76,8 +76,8 @@ void custom_reduction_test(int N, int R, int num_trials) { Kokkos::ThreadVectorRange(team, 32), [&](const int& k, Scalar& max_) { const Scalar val = a((i * 32 + j) * 32 + k); - if (val > lmax) lmax = val; - if ((k == 11) && (j == 17) && (i == 2)) lmax = 11.5; + if (val > max_) max_ = val; + if ((k == 11) && (j == 17) && (i == 2)) max_ = 11.5; }, Kokkos::Max(t_max)); if (t_max > thread_max) thread_max = t_max; @@ -106,8 +106,8 @@ void custom_reduction_test(int N, int R, int num_trials) { Kokkos::ThreadVectorRange(team, 32), [&](const int& k, Scalar& max_) { const Scalar val = a((i * 32 + j) * 32 + k); - if (val > lmax) lmax = val; - if ((k == 11) && (j == 17) && (i == 2)) lmax = 11.5; + if (val > max_) max_ = val; + if ((k == 11) && (j == 17) && (i == 2)) max_ = 11.5; }, Kokkos::Max(t_max)); if (t_max > thread_max) thread_max = t_max; diff --git a/lib/kokkos/core/src/CMakeLists.txt b/lib/kokkos/core/src/CMakeLists.txt index eb058a982e..5b91b30787 100644 --- a/lib/kokkos/core/src/CMakeLists.txt +++ b/lib/kokkos/core/src/CMakeLists.txt @@ -35,6 +35,10 @@ IF (KOKKOS_ENABLE_OPENMP) ENDIF() ENDIF() +IF (KOKKOS_ENABLE_OPENMPTARGET) + APPEND_GLOB(KOKKOS_CORE_SRCS ${CMAKE_CURRENT_SOURCE_DIR}/OpenMPTarget/*.cpp) +ENDIF() + IF (KOKKOS_ENABLE_PTHREAD) APPEND_GLOB(KOKKOS_CORE_SRCS ${CMAKE_CURRENT_SOURCE_DIR}/Threads/*.cpp) IF (KOKKOS_ENABLE_ETI) @@ -42,6 +46,10 @@ IF (KOKKOS_ENABLE_PTHREAD) ENDIF() ENDIF() +IF (KOKKOS_ENABLE_HIP) + APPEND_GLOB(KOKKOS_CORE_SRCS ${CMAKE_CURRENT_SOURCE_DIR}/HIP/*.cpp) +ENDIF() + IF (KOKKOS_ENABLE_HPX) APPEND_GLOB(KOKKOS_CORE_SRCS ${CMAKE_CURRENT_SOURCE_DIR}/HPX/*.cpp) ENDIF() diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp index 24be022d24..e11961d763 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp @@ -147,7 +147,7 @@ void CudaSpace::access_error(const void *const) { /*--------------------------------------------------------------------------*/ bool CudaUVMSpace::available() { -#if defined(CUDA_VERSION) && (6000 <= CUDA_VERSION) && !defined(__APPLE__) +#if defined(CUDA_VERSION) && !defined(__APPLE__) enum { UVM_available = true }; #else enum { UVM_available = false }; @@ -219,19 +219,10 @@ void *CudaSpace::allocate(const size_t arg_alloc_size) const { void *CudaUVMSpace::allocate(const size_t arg_alloc_size) const { void *ptr = nullptr; - enum { max_uvm_allocations = 65536 }; - Cuda::impl_static_fence(); if (arg_alloc_size > 0) { Kokkos::Impl::num_uvm_allocations++; - if (Kokkos::Impl::num_uvm_allocations.load() > max_uvm_allocations) { - throw Experimental::CudaRawMemoryAllocationFailure( - arg_alloc_size, 1, - Experimental::RawMemoryAllocationFailure::FailureMode:: - MaximumCudaUVMAllocationsExceeded); - } - auto error_code = cudaMallocManaged(&ptr, arg_alloc_size, cudaMemAttachGlobal); @@ -360,7 +351,8 @@ SharedAllocationRecord::attach_texture_object( resDesc.res.linear.sizeInBytes = alloc_size; resDesc.res.linear.devPtr = alloc_ptr; - CUDA_SAFE_CALL(cudaCreateTextureObject(&tex_obj, &resDesc, &texDesc, NULL)); + CUDA_SAFE_CALL( + cudaCreateTextureObject(&tex_obj, &resDesc, &texDesc, nullptr)); return tex_obj; } @@ -797,6 +789,8 @@ SharedAllocationRecord // Iterate records to print orphaned memory ... void SharedAllocationRecord::print_records( std::ostream &s, const Kokkos::CudaSpace &, bool detail) { + (void)s; + (void)detail; #ifdef KOKKOS_DEBUG SharedAllocationRecord *r = &s_root_record; @@ -869,6 +863,8 @@ void SharedAllocationRecord::print_records( void SharedAllocationRecord::print_records( std::ostream &s, const Kokkos::CudaUVMSpace &, bool detail) { + (void)s; + (void)detail; #ifdef KOKKOS_DEBUG SharedAllocationRecord::print_host_accessible_records( s, "CudaUVM", &s_root_record, detail); @@ -881,6 +877,8 @@ void SharedAllocationRecord::print_records( void SharedAllocationRecord::print_records( std::ostream &s, const Kokkos::CudaHostPinnedSpace &, bool detail) { + (void)s; + (void)detail; #ifdef KOKKOS_DEBUG SharedAllocationRecord::print_host_accessible_records( s, "CudaHostPinned", &s_root_record, detail); @@ -895,7 +893,7 @@ void SharedAllocationRecord::print_records( //============================================================================== void *cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink) { - static void *ptr = NULL; + static void *ptr = nullptr; static std::int64_t current_size = 0; if (current_size == 0) { current_size = bytes; @@ -917,6 +915,27 @@ void *cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink) { return ptr; } +void cuda_prefetch_pointer(const Cuda &space, const void *ptr, size_t bytes, + bool to_device) { + if ((ptr == nullptr) || (bytes == 0)) return; + cudaPointerAttributes attr; + CUDA_SAFE_CALL(cudaPointerGetAttributes(&attr, ptr)); + // I measured this and it turns out prefetching towards the host slows + // DualView syncs down. Probably because the latency is not too bad in the + // first place for the pull down. If we want to change that provde + // cudaCpuDeviceId as the device if to_device is false +#if CUDA_VERSION < 10000 + bool is_managed = attr.isManaged; +#else + bool is_managed = attr.type == cudaMemoryTypeManaged; +#endif + if (to_device && is_managed && + space.cuda_device_prop().concurrentManagedAccess) { + CUDA_SAFE_CALL(cudaMemPrefetchAsync(ptr, bytes, space.cuda_device(), + space.cuda_stream())); + } +} + } // namespace Impl } // namespace Kokkos #else diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp index 3b674bbb30..01e60315ee 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp @@ -58,10 +58,10 @@ namespace Impl { void cuda_device_synchronize(); void cuda_internal_error_throw(cudaError e, const char* name, - const char* file = NULL, const int line = 0); + const char* file = nullptr, const int line = 0); inline void cuda_internal_safe_call(cudaError e, const char* name, - const char* file = NULL, + const char* file = nullptr, const int line = 0) { if (cudaSuccess != e) { cuda_internal_error_throw(e, name, file, line); diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp index b3c7edf67c..37d0ffb687 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp @@ -115,10 +115,14 @@ __global__ void query_cuda_kernel_arch(int *d_arch) { /** Query what compute capability is actually launched to the device: */ int cuda_kernel_arch() { - int *d_arch = 0; + int arch = 0; + int *d_arch = nullptr; + cudaMalloc((void **)&d_arch, sizeof(int)); + cudaMemcpy(d_arch, &arch, sizeof(int), cudaMemcpyDefault); + query_cuda_kernel_arch<<<1, 1>>>(d_arch); - int arch = 0; + cudaMemcpy(&arch, d_arch, sizeof(int), cudaMemcpyDefault); cudaFree(d_arch); return arch; @@ -313,6 +317,7 @@ void CudaInternal::initialize(int cuda_device_id, cudaStream_t stream) { enum { WordSize = sizeof(size_type) }; +#ifndef KOKKOS_IMPL_TURN_OFF_CUDA_HOST_INIT_CHECK #ifdef KOKKOS_ENABLE_DEPRECATED_CODE if (!HostSpace::execution_space::is_initialized()) { #else @@ -323,6 +328,7 @@ void CudaInternal::initialize(int cuda_device_id, cudaStream_t stream) { "initialized"); throw_runtime_exception(msg); } +#endif const CudaInternalDevices &dev_info = CudaInternalDevices::singleton(); @@ -340,7 +346,8 @@ void CudaInternal::initialize(int cuda_device_id, cudaStream_t stream) { if (ok_init && ok_dev) { const struct cudaDeviceProp &cudaProp = dev_info.m_cudaProp[cuda_device_id]; - m_cudaDev = cuda_device_id; + m_cudaDev = cuda_device_id; + m_deviceProp = cudaProp; CUDA_SAFE_CALL(cudaSetDevice(m_cudaDev)); Kokkos::Impl::cuda_device_synchronize(); @@ -348,17 +355,24 @@ void CudaInternal::initialize(int cuda_device_id, cudaStream_t stream) { // Query what compute capability architecture a kernel executes: m_cudaArch = cuda_kernel_arch(); + if (m_cudaArch == 0) { + std::stringstream ss; + ss << "Kokkos::Cuda::initialize ERROR: likely mismatch of architecture" + << std::endl; + std::string msg = ss.str(); + Kokkos::abort(msg.c_str()); + } + int compiled_major = m_cudaArch / 100; int compiled_minor = (m_cudaArch % 100) / 10; - if (compiled_major < 5 && cudaProp.major >= 5) { + if (compiled_major != cudaProp.major || compiled_minor < cudaProp.minor) { std::stringstream ss; ss << "Kokkos::Cuda::initialize ERROR: running kernels compiled for " "compute capability " << compiled_major << "." << compiled_minor - << " (< 5.0) on device with compute capability " << cudaProp.major - << "." << cudaProp.minor - << " (>=5.0), this would give incorrect results!" << std::endl; + << " on device with compute capability " << cudaProp.major << "." + << cudaProp.minor << " is not supported by CUDA!" << std::endl; std::string msg = ss.str(); Kokkos::abort(msg.c_str()); } @@ -742,7 +756,7 @@ int Cuda::impl_is_initialized() void Cuda::initialize(const Cuda::SelectDevice config, size_t num_instances) #else void Cuda::impl_initialize(const Cuda::SelectDevice config, - size_t num_instances) + size_t /*num_instances*/) #endif { Impl::CudaInternal::singleton().initialize(config.cuda_device_id, 0); @@ -826,6 +840,9 @@ const char *Cuda::name() { return "Cuda"; } cudaStream_t Cuda::cuda_stream() const { return m_space_instance->m_stream; } int Cuda::cuda_device() const { return m_space_instance->m_cudaDev; } +const cudaDeviceProp &Cuda::cuda_device_prop() const { + return m_space_instance->m_deviceProp; +} } // namespace Kokkos diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp index 9d2c939af8..2158f03dd5 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp @@ -97,6 +97,8 @@ class CudaInternal { int m_maxThreadsPerSM; int m_maxThreadsPerBlock; + cudaDeviceProp m_deviceProp; + mutable size_type m_scratchSpaceCount; mutable size_type m_scratchFlagsCount; mutable size_type m_scratchUnifiedCount; diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp index 590fa7a784..ca72b3b302 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp @@ -150,7 +150,7 @@ template __global__ static void cuda_parallel_launch_constant_or_global_memory( const DriverType* driver_ptr) { const DriverType& driver = - driver_ptr != NULL + driver_ptr != nullptr ? *driver_ptr : *((const DriverType*)kokkos_impl_cuda_constant_memory_buffer); @@ -162,7 +162,7 @@ __global__ __launch_bounds__(maxTperB, minBperSM) static void cuda_parallel_launch_constant_or_global_memory( const DriverType* driver_ptr) { const DriverType& driver = - driver_ptr != NULL + driver_ptr != nullptr ? *driver_ptr : *((const DriverType*)kokkos_impl_cuda_constant_memory_buffer); @@ -260,6 +260,8 @@ struct CudaParallelLaunch< (prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1))); } +#else + (void)prefer_shmem; #endif // Copy functor to constant memory on the device @@ -317,6 +319,8 @@ struct CudaParallelLaunch, (prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1))); } +#else + (void)prefer_shmem; #endif // Copy functor to constant memory on the device @@ -371,6 +375,8 @@ struct CudaParallelLaunch< (prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1))); } +#else + (void)prefer_shmem; #endif KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); @@ -419,6 +425,8 @@ struct CudaParallelLaunch, (prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1))); } +#else + (void)prefer_shmem; #endif KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); @@ -465,11 +473,13 @@ struct CudaParallelLaunch< (prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1))); } +#else + (void)prefer_shmem; #endif KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); - DriverType* driver_ptr = NULL; + DriverType* driver_ptr = nullptr; driver_ptr = reinterpret_cast( cuda_instance->scratch_functor(sizeof(DriverType))); cudaMemcpyAsync(driver_ptr, &driver, sizeof(DriverType), @@ -516,11 +526,13 @@ struct CudaParallelLaunch, (prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1))); } +#else + (void)prefer_shmem; #endif KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); - DriverType* driver_ptr = NULL; + DriverType* driver_ptr = nullptr; driver_ptr = reinterpret_cast( cuda_instance->scratch_functor(sizeof(DriverType))); cudaMemcpyAsync(driver_ptr, &driver, sizeof(DriverType), diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp index 78db807478..71ddadf74e 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp @@ -192,7 +192,7 @@ class TeamPolicyInternal } template - inline int team_size_max(const FunctorType& f, const ReducerType& r, + inline int team_size_max(const FunctorType& f, const ReducerType& /*r*/, const ParallelReduceTag&) const { using closure_type = Impl::ParallelReduce, @@ -304,7 +304,7 @@ class TeamPolicyInternal return m_thread_scratch_size[level]; } - inline typename traits::execution_space space() const { return m_space; } + const typename traits::execution_space& space() const { return m_space; } TeamPolicyInternal() : m_space(typename traits::execution_space()), @@ -895,10 +895,10 @@ class ParallelFor, // Functor's reduce memory, team scan memory, and team shared memory depend // upon team size. - m_scratch_ptr[0] = NULL; + m_scratch_ptr[0] = nullptr; m_scratch_ptr[1] = m_team_size <= 0 - ? NULL + ? nullptr : cuda_resize_scratch_space( static_cast(m_scratch_size[1]) * static_cast(Cuda::concurrency() / @@ -1207,7 +1207,7 @@ class ParallelReduce, ReducerType, ParallelReduce(const FunctorType& arg_functor, const Policy& arg_policy, const ViewType& arg_result, typename std::enable_if::value, - void*>::type = NULL) + void*>::type = nullptr) : m_functor(arg_functor), m_policy(arg_policy), m_reducer(InvalidType()), @@ -1499,7 +1499,7 @@ class ParallelReduce, ReducerType, ParallelReduce(const FunctorType& arg_functor, const Policy& arg_policy, const ViewType& arg_result, typename std::enable_if::value, - void*>::type = NULL) + void*>::type = nullptr) : m_functor(arg_functor), m_policy(arg_policy), m_reducer(InvalidType()), @@ -1810,7 +1810,7 @@ class ParallelReduce, ParallelReduce(const FunctorType& arg_functor, const Policy& arg_policy, const ViewType& arg_result, typename std::enable_if::value, - void*>::type = NULL) + void*>::type = nullptr) : m_functor(arg_functor), m_policy(arg_policy), m_reducer(InvalidType()), @@ -1824,7 +1824,7 @@ class ParallelReduce, m_team_begin(0), m_shmem_begin(0), m_shmem_size(0), - m_scratch_ptr{NULL, NULL}, + m_scratch_ptr{nullptr, nullptr}, m_league_size(arg_policy.league_size()), m_team_size(arg_policy.team_size()), m_vector_size(arg_policy.vector_length()) { @@ -1861,7 +1861,7 @@ class ParallelReduce, m_scratch_size[1] = m_policy.scratch_size(1, m_team_size); m_scratch_ptr[1] = m_team_size <= 0 - ? NULL + ? nullptr : cuda_resize_scratch_space( static_cast(m_scratch_size[1]) * (static_cast(Cuda::concurrency() / @@ -1923,7 +1923,7 @@ class ParallelReduce, m_team_begin(0), m_shmem_begin(0), m_shmem_size(0), - m_scratch_ptr{NULL, NULL}, + m_scratch_ptr{nullptr, nullptr}, m_league_size(arg_policy.league_size()), m_team_size(arg_policy.team_size()), m_vector_size(arg_policy.vector_length()) { @@ -1960,7 +1960,7 @@ class ParallelReduce, m_scratch_size[1] = m_policy.scratch_size(1, m_team_size); m_scratch_ptr[1] = m_team_size <= 0 - ? NULL + ? nullptr : cuda_resize_scratch_space( static_cast(m_scratch_size[1]) * static_cast(Cuda::concurrency() / diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp index 41431bfb8d..7d996fba04 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp @@ -133,7 +133,8 @@ __device__ bool cuda_inter_block_reduction( typename FunctorValueTraits::reference_type value, typename FunctorValueTraits::reference_type neutral, const JoinOp& join, Cuda::size_type* const m_scratch_space, - typename FunctorValueTraits::pointer_type const result, + typename FunctorValueTraits::pointer_type const /*result*/, Cuda::size_type* const m_scratch_flags, const int max_active_thread = blockDim.y) { #ifdef __CUDA_ARCH__ @@ -236,6 +237,12 @@ __device__ bool cuda_inter_block_reduction( // "value" return last_block; #else + (void)value; + (void)neutral; + (void)join; + (void)m_scratch_space; + (void)m_scratch_flags; + (void)max_active_thread; return true; #endif } @@ -426,6 +433,10 @@ __device__ inline // "value" return last_block; #else + (void)reducer; + (void)m_scratch_space; + (void)m_scratch_flags; + (void)max_active_thread; return true; #endif } @@ -500,7 +511,7 @@ struct CudaReductionsFunctor { } __device__ static inline bool scalar_inter_block_reduction( - const FunctorType& functor, const Cuda::size_type block_id, + const FunctorType& functor, const Cuda::size_type /*block_id*/, const Cuda::size_type block_count, Cuda::size_type* const shared_data, Cuda::size_type* const global_data, Cuda::size_type* const global_flags) { Scalar* const global_team_buffer_element = ((Scalar*)global_data); @@ -577,7 +588,7 @@ struct CudaReductionsFunctor { __device__ static inline void scalar_intra_block_reduction( const FunctorType& functor, Scalar value, const bool skip, Scalar* result, - const int shared_elements, Scalar* shared_team_buffer_element) { + const int /*shared_elements*/, Scalar* shared_team_buffer_element) { const int warp_id = (threadIdx.y * blockDim.x) / 32; Scalar* const my_shared_team_buffer_element = shared_team_buffer_element + threadIdx.y * blockDim.x + threadIdx.x; @@ -601,7 +612,7 @@ struct CudaReductionsFunctor { } __device__ static inline bool scalar_inter_block_reduction( - const FunctorType& functor, const Cuda::size_type block_id, + const FunctorType& functor, const Cuda::size_type /*block_id*/, const Cuda::size_type block_count, Cuda::size_type* const shared_data, Cuda::size_type* const global_data, Cuda::size_type* const global_flags) { Scalar* const global_team_buffer_element = ((Scalar*)global_data); diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp index 237d2430d6..decbecc5e6 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp @@ -128,7 +128,7 @@ class TaskQueueSpecialization> { auto current_task = OptionalRef(); // Loop until all queues are empty and no tasks in flight - while (not queue.is_done()) { + while (!queue.is_done()) { if (warp_lane == 0) { // should be (?) same as team_exec.team_rank() == 0 // pop off a task current_task = diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp index ac9ab9660c..d9d5ed0bf3 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp @@ -164,6 +164,8 @@ class CudaTeamMember { template KOKKOS_INLINE_FUNCTION void team_broadcast(ValueType& val, const int& thread_id) const { + (void)val; + (void)thread_id; #ifdef __CUDA_ARCH__ if (1 == blockDim.z) { // team == block __syncthreads(); @@ -184,6 +186,9 @@ class CudaTeamMember { template KOKKOS_INLINE_FUNCTION void team_broadcast(Closure const& f, ValueType& val, const int& thread_id) const { + (void)f; + (void)val; + (void)thread_id; #ifdef __CUDA_ARCH__ f(val); @@ -230,6 +235,8 @@ class CudaTeamMember { typename std::enable_if::value>::type team_reduce(ReducerType const& reducer, typename ReducerType::value_type& value) const noexcept { + (void)reducer; + (void)value; #ifdef __CUDA_ARCH__ cuda_intra_block_reduction(reducer, value, blockDim.y); #endif /* #ifdef __CUDA_ARCH__ */ @@ -274,6 +281,8 @@ class CudaTeamMember { return base_data[threadIdx.y]; #else + (void)value; + (void)global_accum; return Type(); #endif } @@ -302,6 +311,8 @@ class CudaTeamMember { typename std::enable_if::value>::type vector_reduce(ReducerType const& reducer, typename ReducerType::value_type& value) { + (void)reducer; + (void)value; #ifdef __CUDA_ARCH__ if (blockDim.x == 1) return; @@ -509,6 +520,11 @@ class CudaTeamMember { return 0; #else + (void)reducer; + (void)global_scratch_flags; + (void)global_scratch_space; + (void)shmem; + (void)shmem_size; return 0; #endif } @@ -683,6 +699,8 @@ KOKKOS_INLINE_FUNCTION void parallel_for( const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries, const Closure& closure) { + (void)loop_boundaries; + (void)closure; #ifdef __CUDA_ARCH__ for (iType i = loop_boundaries.start + threadIdx.y; i < loop_boundaries.end; i += blockDim.y) @@ -706,6 +724,9 @@ KOKKOS_INLINE_FUNCTION parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember>& loop_boundaries, const Closure& closure, const ReducerType& reducer) { + (void)loop_boundaries; + (void)closure; + (void)reducer; #ifdef __CUDA_ARCH__ typename ReducerType::value_type value; reducer.init(value); @@ -734,6 +755,9 @@ KOKKOS_INLINE_FUNCTION parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember>& loop_boundaries, const Closure& closure, ValueType& result) { + (void)loop_boundaries; + (void)closure; + (void)result; #ifdef __CUDA_ARCH__ ValueType val; Kokkos::Sum reducer(val); @@ -755,6 +779,8 @@ KOKKOS_INLINE_FUNCTION void parallel_for( const Impl::TeamVectorRangeBoundariesStruct& loop_boundaries, const Closure& closure) { + (void)loop_boundaries; + (void)closure; #ifdef __CUDA_ARCH__ for (iType i = loop_boundaries.start + threadIdx.y * blockDim.x + threadIdx.x; i < loop_boundaries.end; i += blockDim.y * blockDim.x) @@ -768,6 +794,9 @@ KOKKOS_INLINE_FUNCTION parallel_reduce(const Impl::TeamVectorRangeBoundariesStruct< iType, Impl::CudaTeamMember>& loop_boundaries, const Closure& closure, const ReducerType& reducer) { + (void)loop_boundaries; + (void)closure; + (void)reducer; #ifdef __CUDA_ARCH__ typename ReducerType::value_type value; reducer.init(value); @@ -788,6 +817,9 @@ KOKKOS_INLINE_FUNCTION parallel_reduce(const Impl::TeamVectorRangeBoundariesStruct< iType, Impl::CudaTeamMember>& loop_boundaries, const Closure& closure, ValueType& result) { + (void)loop_boundaries; + (void)closure; + (void)result; #ifdef __CUDA_ARCH__ ValueType val; Kokkos::Sum reducer(val); @@ -818,6 +850,8 @@ KOKKOS_INLINE_FUNCTION void parallel_for( const Impl::ThreadVectorRangeBoundariesStruct& loop_boundaries, const Closure& closure) { + (void)loop_boundaries; + (void)closure; #ifdef __CUDA_ARCH__ for (iType i = loop_boundaries.start + threadIdx.x; i < loop_boundaries.end; i += blockDim.x) { @@ -853,6 +887,9 @@ KOKKOS_INLINE_FUNCTION parallel_reduce(Impl::ThreadVectorRangeBoundariesStruct< iType, Impl::CudaTeamMember> const& loop_boundaries, Closure const& closure, ReducerType const& reducer) { + (void)loop_boundaries; + (void)closure; + (void)reducer; #ifdef __CUDA_ARCH__ reducer.init(reducer.reference()); @@ -884,6 +921,9 @@ KOKKOS_INLINE_FUNCTION parallel_reduce(Impl::ThreadVectorRangeBoundariesStruct< iType, Impl::CudaTeamMember> const& loop_boundaries, Closure const& closure, ValueType& result) { + (void)loop_boundaries; + (void)closure; + (void)result; #ifdef __CUDA_ARCH__ result = ValueType(); @@ -912,6 +952,8 @@ KOKKOS_INLINE_FUNCTION void parallel_scan( const Impl::ThreadVectorRangeBoundariesStruct& loop_boundaries, const Closure& closure) { + (void)loop_boundaries; + (void)closure; #ifdef __CUDA_ARCH__ // Extract value_type from closure @@ -986,6 +1028,7 @@ template KOKKOS_INLINE_FUNCTION void single( const Impl::VectorSingleStruct&, const FunctorType& lambda) { + (void)lambda; #ifdef __CUDA_ARCH__ if (threadIdx.x == 0) lambda(); #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK @@ -1003,6 +1046,7 @@ template KOKKOS_INLINE_FUNCTION void single( const Impl::ThreadSingleStruct&, const FunctorType& lambda) { + (void)lambda; #ifdef __CUDA_ARCH__ if (threadIdx.x == 0 && threadIdx.y == 0) lambda(); #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK @@ -1020,6 +1064,8 @@ template KOKKOS_INLINE_FUNCTION void single( const Impl::VectorSingleStruct&, const FunctorType& lambda, ValueType& val) { + (void)lambda; + (void)val; #ifdef __CUDA_ARCH__ if (threadIdx.x == 0) lambda(val); unsigned mask = blockDim.x == 32 @@ -1034,6 +1080,9 @@ template KOKKOS_INLINE_FUNCTION void single( const Impl::ThreadSingleStruct& single_struct, const FunctorType& lambda, ValueType& val) { + (void)single_struct; + (void)lambda; + (void)val; #ifdef __CUDA_ARCH__ if (threadIdx.x == 0 && threadIdx.y == 0) { lambda(val); diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_UniqueToken.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_UniqueToken.hpp index a0de4eaa7f..3b470edbc3 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_UniqueToken.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_UniqueToken.hpp @@ -76,41 +76,17 @@ class UniqueToken { explicit UniqueToken(execution_space const& = execution_space()); #endif -#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND - KOKKOS_INLINE_FUNCTION - UniqueToken(const UniqueToken& rhs) - : m_buffer(rhs.m_buffer), m_count(rhs.m_count) {} - - KOKKOS_INLINE_FUNCTION - UniqueToken(UniqueToken&& rhs) - : m_buffer(std::move(rhs.m_buffer)), m_count(std::move(rhs.m_count)) {} - - KOKKOS_INLINE_FUNCTION - UniqueToken& operator=(const UniqueToken& rhs) { - m_buffer = rhs.m_buffer; - m_count = rhs.m_count; - return *this; - } - - KOKKOS_INLINE_FUNCTION - UniqueToken& operator=(UniqueToken&& rhs) { - m_buffer = std::move(rhs.m_buffer); - m_count = std::move(rhs.m_count); - return *this; - } -#else - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION UniqueToken(const UniqueToken&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION UniqueToken(UniqueToken&&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION UniqueToken& operator=(const UniqueToken&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION UniqueToken& operator=(UniqueToken&&) = default; -#endif /// \brief upper bound for acquired values, i.e. 0 <= value < size() KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp index 085262b804..f75d2e56f7 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp @@ -55,7 +55,7 @@ namespace Kokkos { namespace Impl { // Include all lanes -constexpr unsigned shfl_all_mask = 0xffffffff; +constexpr unsigned shfl_all_mask = 0xffffffffu; //---------------------------------------------------------------------------- // Shuffle operations require input to be a register (stack) variable @@ -71,20 +71,32 @@ struct in_place_shfl_op { return *static_cast(this); } - // sizeof(Scalar) == sizeof(int) case + // sizeof(Scalar) <= sizeof(int) case template // requires _assignable_from_bits - __device__ inline typename std::enable_if::type + __device__ inline typename std::enable_if::type operator()(Scalar& out, Scalar const& in, int lane_or_delta, int width, unsigned mask = shfl_all_mask) const noexcept { + using shfl_type = int; + union conv_type { + Scalar orig; + shfl_type conv; + }; + conv_type tmp_in; + tmp_in.orig = in; + conv_type tmp_out; + tmp_out.conv = tmp_in.conv; + conv_type res; //------------------------------------------------ - reinterpret_cast(out) = self().do_shfl_op( - mask, reinterpret_cast(in), lane_or_delta, width); + res.conv = self().do_shfl_op( + mask, reinterpret_cast(tmp_out.conv), lane_or_delta, + width); //------------------------------------------------ + out = res.orig; } // TODO: figure out why 64-bit shfl fails in Clang -#if (CUDA_VERSION >= 9000) && (!defined(KOKKOS_COMPILER_CLANG)) +#if !defined(KOKKOS_COMPILER_CLANG) // sizeof(Scalar) == sizeof(double) case // requires _assignable_from_bits template @@ -140,6 +152,10 @@ struct in_place_shfl_fn : in_place_shfl_op { __device__ KOKKOS_IMPL_FORCEINLINE T do_shfl_op(unsigned mask, T& val, int lane, int width) const noexcept { + (void)mask; + (void)val; + (void)lane; + (void)width; return KOKKOS_IMPL_CUDA_SHFL_MASK(mask, val, lane, width); } }; @@ -167,6 +183,10 @@ struct in_place_shfl_down_fn : in_place_shfl_op { __device__ KOKKOS_IMPL_FORCEINLINE T do_shfl_op(unsigned mask, T& val, int lane, int width) const noexcept { + (void)mask; + (void)val; + (void)lane; + (void)width; return KOKKOS_IMPL_CUDA_SHFL_DOWN_MASK(mask, val, lane, width); } }; diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Version_9_8_Compatibility.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Version_9_8_Compatibility.hpp index 66231e55f9..0cdd84ce27 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Version_9_8_Compatibility.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Version_9_8_Compatibility.hpp @@ -1,20 +1,6 @@ #include #if defined(__CUDA_ARCH__) -#if (CUDA_VERSION < 9000) -#define KOKKOS_IMPL_CUDA_ACTIVEMASK 0 -#define KOKKOS_IMPL_CUDA_SYNCWARP __threadfence_block() -#define KOKKOS_IMPL_CUDA_SYNCWARP_MASK(m) \ - if (m) __threadfence_block() -#define KOKKOS_IMPL_CUDA_BALLOT(x) __ballot(x) -#define KOKKOS_IMPL_CUDA_BALLOT_MASK(m, x) __ballot(x) -#define KOKKOS_IMPL_CUDA_SHFL(x, y, z) __shfl(x, y, z) -#define KOKKOS_IMPL_CUDA_SHFL_MASK(m, x, y, z) __shfl(x, y, z) -#define KOKKOS_IMPL_CUDA_SHFL_UP(x, y, z) __shfl_up(x, y, z) -#define KOKKOS_IMPL_CUDA_SHFL_UP_MASK(m, x, y, z) __shfl_up(x, y, z) -#define KOKKOS_IMPL_CUDA_SHFL_DOWN(x, y, z) __shfl_down(x, y, z) -#define KOKKOS_IMPL_CUDA_SHFL_DOWN_MASK(m, x, y, z) __shfl_down(x, y, z) -#else #define KOKKOS_IMPL_CUDA_ACTIVEMASK __activemask() #define KOKKOS_IMPL_CUDA_SYNCWARP __syncwarp(0xffffffff) #define KOKKOS_IMPL_CUDA_SYNCWARP_MASK(m) __syncwarp(m) @@ -27,7 +13,6 @@ #define KOKKOS_IMPL_CUDA_SHFL_DOWN(x, y, z) \ __shfl_down_sync(0xffffffff, x, y, z) #define KOKKOS_IMPL_CUDA_SHFL_DOWN_MASK(m, x, y, z) __shfl_down_sync(m, x, y, z) -#endif #else #define KOKKOS_IMPL_CUDA_ACTIVEMASK 0 #define KOKKOS_IMPL_CUDA_SYNCWARP @@ -41,25 +26,13 @@ #define KOKKOS_IMPL_CUDA_SHFL_DOWN_MASK(m, x, y, z) 0 #endif -#if (CUDA_VERSION >= 9000) && (!defined(KOKKOS_COMPILER_CLANG)) +#if !defined(KOKKOS_COMPILER_CLANG) #define KOKKOS_IMPL_CUDA_MAX_SHFL_SIZEOF sizeof(long long) #else #define KOKKOS_IMPL_CUDA_MAX_SHFL_SIZEOF sizeof(int) #endif #if defined(__CUDA_ARCH__) -#if (CUDA_VERSION < 9000) -#define KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN(MSG) \ - { \ - const unsigned b = __ballot(1); \ - if (b != 0xffffffff) { \ - printf(" SYNCWARP AT %s (%d,%d,%d) (%d,%d,%d) failed %x\n", MSG, \ - blockIdx.x, blockIdx.y, blockIdx.z, threadIdx.x, threadIdx.y, \ - threadIdx.z, b); \ - return; \ - } \ - } -#else #define KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN(MSG) \ { \ __syncwarp(); \ @@ -71,7 +44,6 @@ return; \ } \ } -#endif #else #define KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN(MSG) #endif diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp index 08fdbea387..364f334a4c 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp @@ -84,8 +84,8 @@ struct CudaTextureFetch { KOKKOS_INLINE_FUNCTION CudaTextureFetch() : m_obj(), m_ptr(), m_offset() {} - KOKKOS_INLINE_FUNCTION - ~CudaTextureFetch() {} + KOKKOS_DEFAULTED_FUNCTION + ~CudaTextureFetch() = default; KOKKOS_INLINE_FUNCTION CudaTextureFetch(const CudaTextureFetch& rhs) @@ -153,8 +153,8 @@ struct CudaLDGFetch { KOKKOS_INLINE_FUNCTION CudaLDGFetch() : m_ptr() {} - KOKKOS_INLINE_FUNCTION - ~CudaLDGFetch() {} + KOKKOS_DEFAULTED_FUNCTION + ~CudaLDGFetch() = default; KOKKOS_INLINE_FUNCTION CudaLDGFetch(const CudaLDGFetch& rhs) : m_ptr(rhs.m_ptr) {} @@ -250,7 +250,7 @@ class ViewDataHandle< KOKKOS_INLINE_FUNCTION static handle_type assign(value_type* arg_data_ptr, track_type const& arg_tracker) { - if (arg_data_ptr == NULL) return handle_type(); + if (arg_data_ptr == nullptr) return handle_type(); #if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) // Assignment of texture = non-texture requires creation of a texture object @@ -273,6 +273,7 @@ class ViewDataHandle< return handle_type(arg_data_ptr, r); #else + (void)arg_tracker; Kokkos::Impl::cuda_abort( "Cannot create Cuda texture object from within a Cuda kernel"); return handle_type(); diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_fwd.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_fwd.hpp new file mode 100644 index 0000000000..4bda5e9411 --- /dev/null +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_fwd.hpp @@ -0,0 +1,67 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_CUDA_FWD_HPP_ +#define KOKKOS_CUDA_FWD_HPP_ +#if defined(KOKKOS_ENABLE_CUDA) +namespace Kokkos { + +class CudaSpace; ///< Memory space on Cuda GPU +class CudaUVMSpace; ///< Memory space on Cuda GPU with UVM +class CudaHostPinnedSpace; ///< Memory space on Host accessible to Cuda GPU +class Cuda; ///< Execution space for Cuda GPU + +namespace Impl { + +template +void cuda_prefetch_pointer(const ExecSpace& /*space*/, const void* /*ptr*/, + size_t /*bytes*/, bool /*to_device*/) {} + +void cuda_prefetch_pointer(const Cuda& space, const void* ptr, size_t bytes, + bool to_device); + +} // namespace Impl +} // namespace Kokkos +#endif +#endif diff --git a/lib/kokkos/core/src/HIP/KokkosExp_HIP_IterateTile.hpp b/lib/kokkos/core/src/HIP/KokkosExp_HIP_IterateTile.hpp new file mode 100644 index 0000000000..e2525d70c1 --- /dev/null +++ b/lib/kokkos/core/src/HIP/KokkosExp_HIP_IterateTile.hpp @@ -0,0 +1,3296 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HIP_EXP_ITERATE_TILE_REFACTOR_HPP +#define KOKKOS_HIP_EXP_ITERATE_TILE_REFACTOR_HPP + +#include +#if defined(__HIPCC__) + +#include +#include +#include + +#include + +#if defined(KOKKOS_ENABLE_PROFILING) +#include +#include +#endif + +namespace Kokkos { +namespace Impl { + +// ------------------------------------------------------------------ // +// ParallelFor iteration pattern +template +struct DeviceIterateTile; + +// Rank 2 +// Specializations for void tag type +template +struct DeviceIterateTile<2, PolicyType, Functor, void> { + using index_type = typename PolicyType::index_type; + + __device__ DeviceIterateTile(const PolicyType& policy_, const Functor& f_) + : m_policy(policy_), m_func(f_) {} + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (index_type tile_id1 = static_cast(hipBlockIdx_y); + tile_id1 < m_policy.m_tile_end[1]; tile_id1 += hipGridDim_y) { + const index_type offset_1 = + tile_id1 * m_policy.m_tile[1] + + static_cast(hipThreadIdx_y) + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + static_cast(hipThreadIdx_y) < m_policy.m_tile[1]) { + for (index_type tile_id0 = static_cast(hipBlockIdx_x); + tile_id0 < m_policy.m_tile_end[0]; tile_id0 += hipGridDim_x) { + const index_type offset_0 = + tile_id0 * m_policy.m_tile[0] + + static_cast(hipThreadIdx_x) + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && + static_cast(hipThreadIdx_x) < m_policy.m_tile[0]) { + m_func(offset_0, offset_1); + } + } + } + } + } + // LR + else { + for (index_type tile_id0 = static_cast(hipBlockIdx_x); + tile_id0 < m_policy.m_tile_end[0]; tile_id0 += hipGridDim_x) { + const index_type offset_0 = + tile_id0 * m_policy.m_tile[0] + + static_cast(hipThreadIdx_x) + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && + static_cast(hipThreadIdx_x) < m_policy.m_tile[0]) { + for (index_type tile_id1 = static_cast(hipBlockIdx_y); + tile_id1 < m_policy.m_tile_end[1]; tile_id1 += hipGridDim_y) { + const index_type offset_1 = + tile_id1 * m_policy.m_tile[1] + + static_cast(hipThreadIdx_y) + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + static_cast(hipThreadIdx_y) < m_policy.m_tile[1]) { + m_func(offset_0, offset_1); + } + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; +}; + +// Specializations for tag type +template +struct DeviceIterateTile<2, PolicyType, Functor, Tag> { + using index_type = typename PolicyType::index_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_) + : m_policy(policy_), m_func(f_) {} + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (PolicyType::inner_direction == PolicyType::Left) { + // Loop over size maxnumblocks until full range covered + for (index_type tile_id1 = static_cast(hipBlockIdx_y); + tile_id1 < m_policy.m_tile_end[1]; tile_id1 += hipGridDim_y) { + const index_type offset_1 = + tile_id1 * m_policy.m_tile[1] + + static_cast(hipThreadIdx_y) + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + static_cast(hipThreadIdx_y) < m_policy.m_tile[1]) { + for (index_type tile_id0 = static_cast(hipBlockIdx_x); + tile_id0 < m_policy.m_tile_end[0]; tile_id0 += hipGridDim_x) { + const index_type offset_0 = + tile_id0 * m_policy.m_tile[0] + + static_cast(hipThreadIdx_x) + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && + static_cast(hipThreadIdx_x) < m_policy.m_tile[0]) { + m_func(Tag(), offset_0, offset_1); + } + } + } + } + } else { + for (index_type tile_id0 = static_cast(hipBlockIdx_x); + tile_id0 < m_policy.m_tile_end[0]; tile_id0 += hipGridDim_x) { + const index_type offset_0 = + tile_id0 * m_policy.m_tile[0] + + static_cast(hipThreadIdx_x) + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && + static_cast(hipThreadIdx_x) < m_policy.m_tile[0]) { + for (index_type tile_id1 = static_cast(hipBlockIdx_y); + tile_id1 < m_policy.m_tile_end[1]; tile_id1 += hipGridDim_y) { + const index_type offset_1 = + tile_id1 * m_policy.m_tile[1] + + static_cast(hipThreadIdx_y) + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + static_cast(hipThreadIdx_y) < m_policy.m_tile[1]) { + m_func(Tag(), offset_0, offset_1); + } + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; +}; + +// Rank 3 +// Specializations for void tag type +template +struct DeviceIterateTile<3, PolicyType, Functor, void> { + using index_type = typename PolicyType::index_type; + + __device__ DeviceIterateTile(const PolicyType& policy_, const Functor& f_) + : m_policy(policy_), m_func(f_) {} + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (index_type tile_id2 = static_cast(hipBlockIdx_z); + tile_id2 < m_policy.m_tile_end[2]; tile_id2 += hipGridDim_z) { + const index_type offset_2 = + tile_id2 * m_policy.m_tile[2] + + static_cast(hipThreadIdx_z) + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + static_cast(hipThreadIdx_z) < m_policy.m_tile[2]) { + for (index_type tile_id1 = static_cast(hipBlockIdx_y); + tile_id1 < m_policy.m_tile_end[1]; tile_id1 += hipGridDim_y) { + const index_type offset_1 = + tile_id1 * m_policy.m_tile[1] + + static_cast(hipThreadIdx_y) + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + static_cast(hipThreadIdx_y) < m_policy.m_tile[1]) { + for (index_type tile_id0 = static_cast(hipBlockIdx_x); + tile_id0 < m_policy.m_tile_end[0]; + tile_id0 += hipGridDim_x) { + const index_type offset_0 = + tile_id0 * m_policy.m_tile[0] + + static_cast(hipThreadIdx_x) + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && + static_cast(hipThreadIdx_x) < + m_policy.m_tile[0]) { + m_func(offset_0, offset_1, offset_2); + } + } + } + } + } + } + } + // LR + else { + for (index_type tile_id0 = static_cast(hipBlockIdx_x); + tile_id0 < m_policy.m_tile_end[0]; tile_id0 += hipGridDim_x) { + const index_type offset_0 = + tile_id0 * m_policy.m_tile[0] + + static_cast(hipThreadIdx_x) + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && + static_cast(hipThreadIdx_x) < m_policy.m_tile[0]) { + for (index_type tile_id1 = static_cast(hipBlockIdx_y); + tile_id1 < m_policy.m_tile_end[1]; tile_id1 += hipGridDim_y) { + const index_type offset_1 = + tile_id1 * m_policy.m_tile[1] + + static_cast(hipThreadIdx_y) + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + static_cast(hipThreadIdx_y) < m_policy.m_tile[1]) { + for (index_type tile_id2 = static_cast(hipBlockIdx_z); + tile_id2 < m_policy.m_tile_end[2]; + tile_id2 += hipGridDim_z) { + const index_type offset_2 = + tile_id2 * m_policy.m_tile[2] + + static_cast(hipThreadIdx_z) + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + static_cast(hipThreadIdx_z) < + m_policy.m_tile[2]) { + m_func(offset_0, offset_1, offset_2); + } + } + } + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; +}; + +// Specializations for void tag type +template +struct DeviceIterateTile<3, PolicyType, Functor, Tag> { + using index_type = typename PolicyType::index_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_) + : m_policy(policy_), m_func(f_) {} + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (PolicyType::inner_direction == PolicyType::Left) { + for (index_type tile_id2 = static_cast(hipBlockIdx_z); + tile_id2 < m_policy.m_tile_end[2]; tile_id2 += hipGridDim_z) { + const index_type offset_2 = + tile_id2 * m_policy.m_tile[2] + + static_cast(hipThreadIdx_z) + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + static_cast(hipThreadIdx_z) < m_policy.m_tile[2]) { + for (index_type tile_id1 = static_cast(hipBlockIdx_y); + tile_id1 < m_policy.m_tile_end[1]; tile_id1 += hipGridDim_y) { + const index_type offset_1 = + tile_id1 * m_policy.m_tile[1] + + static_cast(hipThreadIdx_y) + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + static_cast(hipThreadIdx_y) < m_policy.m_tile[1]) { + for (index_type tile_id0 = static_cast(hipBlockIdx_x); + tile_id0 < m_policy.m_tile_end[0]; + tile_id0 += hipGridDim_x) { + const index_type offset_0 = + tile_id0 * m_policy.m_tile[0] + + static_cast(hipThreadIdx_x) + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && + static_cast(hipThreadIdx_x) < + m_policy.m_tile[0]) { + m_func(Tag(), offset_0, offset_1, offset_2); + } + } + } + } + } + } + } else { + for (index_type tile_id0 = static_cast(hipBlockIdx_x); + tile_id0 < m_policy.m_tile_end[0]; tile_id0 += hipGridDim_x) { + const index_type offset_0 = + tile_id0 * m_policy.m_tile[0] + + static_cast(hipThreadIdx_x) + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && + static_cast(hipThreadIdx_x) < m_policy.m_tile[0]) { + for (index_type tile_id1 = static_cast(hipBlockIdx_y); + tile_id1 < m_policy.m_tile_end[1]; tile_id1 += hipGridDim_y) { + const index_type offset_1 = + tile_id1 * m_policy.m_tile[1] + + static_cast(hipThreadIdx_y) + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + static_cast(hipThreadIdx_y) < m_policy.m_tile[1]) { + for (index_type tile_id2 = static_cast(hipBlockIdx_z); + tile_id2 < m_policy.m_tile_end[2]; + tile_id2 += hipGridDim_z) { + const index_type offset_2 = + tile_id2 * m_policy.m_tile[2] + + static_cast(hipThreadIdx_z) + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + static_cast(hipThreadIdx_z) < + m_policy.m_tile[2]) { + m_func(Tag(), offset_0, offset_1, offset_2); + } + } + } + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; +}; + +// Rank 4 +// Specializations for void tag type +template +struct DeviceIterateTile<4, PolicyType, Functor, void> { + using index_type = typename PolicyType::index_type; + + __device__ DeviceIterateTile(const PolicyType& policy_, const Functor& f_) + : m_policy(policy_), m_func(f_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + const index_type temp0 = m_policy.m_tile_end[0]; + const index_type temp1 = m_policy.m_tile_end[1]; + const index_type numbl0 = (temp0 <= max_blocks ? temp0 : max_blocks); + const index_type numbl1 = + (temp0 * temp1 > max_blocks + ? index_type(max_blocks / numbl0) + : (temp1 <= max_blocks ? temp1 : max_blocks)); + + const index_type tile_id0 = + static_cast(hipBlockIdx_x) % numbl0; + const index_type tile_id1 = + static_cast(hipBlockIdx_x) / numbl0; + const index_type thr_id0 = + static_cast(hipThreadIdx_x) % m_policy.m_tile[0]; + const index_type thr_id1 = + static_cast(hipThreadIdx_x) / m_policy.m_tile[0]; + + for (index_type tile_id3 = static_cast(hipBlockIdx_z); + tile_id3 < m_policy.m_tile_end[3]; tile_id3 += hipGridDim_z) { + const index_type offset_3 = + tile_id3 * m_policy.m_tile[3] + + static_cast(hipThreadIdx_z) + + static_cast(m_policy.m_lower[3]); + if (offset_3 < m_policy.m_upper[3] && + static_cast(hipThreadIdx_z) < m_policy.m_tile[3]) { + for (index_type tile_id2 = static_cast(hipBlockIdx_y); + tile_id2 < m_policy.m_tile_end[2]; tile_id2 += hipGridDim_y) { + const index_type offset_2 = + tile_id2 * m_policy.m_tile[2] + + static_cast(hipThreadIdx_y) + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + static_cast(hipThreadIdx_y) < m_policy.m_tile[2]) { + for (index_type j = tile_id1; j < m_policy.m_tile_end[1]; + j += numbl1) { + const index_type offset_1 = + j * m_policy.m_tile[1] + thr_id1 + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + thr_id1 < m_policy.m_tile[1]) { + for (index_type i = tile_id0; i < m_policy.m_tile_end[0]; + i += numbl0) { + const index_type offset_0 = + i * m_policy.m_tile[0] + thr_id0 + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && + thr_id0 < m_policy.m_tile[0]) { + m_func(offset_0, offset_1, offset_2, offset_3); + } + } + } + } + } + } + } + } + } + // LR + else { + const index_type temp0 = m_policy.m_tile_end[0]; + const index_type temp1 = m_policy.m_tile_end[1]; + const index_type numbl1 = (temp1 <= max_blocks ? temp1 : max_blocks); + const index_type numbl0 = + (temp0 * temp1 > max_blocks + ? index_type(max_blocks / numbl1) + : (temp0 <= max_blocks ? temp0 : max_blocks)); + + const index_type tile_id0 = + static_cast(hipBlockIdx_x) / numbl1; + const index_type tile_id1 = + static_cast(hipBlockIdx_x) % numbl1; + const index_type thr_id0 = + static_cast(hipThreadIdx_x) / m_policy.m_tile[1]; + const index_type thr_id1 = + static_cast(hipThreadIdx_x) % m_policy.m_tile[1]; + + for (index_type i = tile_id0; i < m_policy.m_tile_end[0]; i += numbl0) { + const index_type offset_0 = + i * m_policy.m_tile[0] + thr_id0 + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && thr_id0 < m_policy.m_tile[0]) { + for (index_type j = tile_id1; j < m_policy.m_tile_end[1]; + j += numbl1) { + const index_type offset_1 = + j * m_policy.m_tile[1] + thr_id1 + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + thr_id1 < m_policy.m_tile[1]) { + for (index_type tile_id2 = static_cast(hipBlockIdx_y); + tile_id2 < m_policy.m_tile_end[2]; + tile_id2 += hipGridDim_y) { + const index_type offset_2 = + tile_id2 * m_policy.m_tile[2] + + static_cast(hipThreadIdx_y) + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + static_cast(hipThreadIdx_y) < + m_policy.m_tile[2]) { + for (index_type tile_id3 = + static_cast(hipBlockIdx_z); + tile_id3 < m_policy.m_tile_end[3]; + tile_id3 += hipGridDim_z) { + const index_type offset_3 = + tile_id3 * m_policy.m_tile[3] + + static_cast(hipThreadIdx_z) + + static_cast(m_policy.m_lower[3]); + if (offset_3 < m_policy.m_upper[3] && + static_cast(hipThreadIdx_z) < + m_policy.m_tile[3]) { + m_func(offset_0, offset_1, offset_2, offset_3); + } + } + } + } + } + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; +}; + +// Specializations for void tag type +template +struct DeviceIterateTile<4, PolicyType, Functor, Tag> { + using index_type = typename PolicyType::index_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_) + : m_policy(policy_), m_func(f_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (PolicyType::inner_direction == PolicyType::Left) { + const index_type temp0 = m_policy.m_tile_end[0]; + const index_type temp1 = m_policy.m_tile_end[1]; + const index_type numbl0 = (temp0 <= max_blocks ? temp0 : max_blocks); + const index_type numbl1 = + (temp0 * temp1 > max_blocks + ? static_cast(max_blocks / numbl0) + : (temp1 <= max_blocks ? temp1 : max_blocks)); + + const index_type tile_id0 = + static_cast(hipBlockIdx_x) % numbl0; + const index_type tile_id1 = + static_cast(hipBlockIdx_x) / numbl0; + const index_type thr_id0 = + static_cast(hipThreadIdx_x) % m_policy.m_tile[0]; + const index_type thr_id1 = + static_cast(hipThreadIdx_x) / m_policy.m_tile[0]; + + for (index_type tile_id3 = static_cast(hipBlockIdx_z); + tile_id3 < m_policy.m_tile_end[3]; tile_id3 += hipGridDim_z) { + const index_type offset_3 = + tile_id3 * m_policy.m_tile[3] + + static_cast(hipThreadIdx_z) + + static_cast(m_policy.m_lower[3]); + if (offset_3 < m_policy.m_upper[3] && + static_cast(hipThreadIdx_z) < m_policy.m_tile[3]) { + for (index_type tile_id2 = static_cast(hipBlockIdx_y); + tile_id2 < m_policy.m_tile_end[2]; tile_id2 += hipGridDim_y) { + const index_type offset_2 = + tile_id2 * m_policy.m_tile[2] + + static_cast(hipThreadIdx_y) + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + static_cast(hipThreadIdx_y) < m_policy.m_tile[2]) { + for (index_type j = tile_id1; j < m_policy.m_tile_end[1]; + j += numbl1) { + const index_type offset_1 = + j * m_policy.m_tile[1] + thr_id1 + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + thr_id1 < m_policy.m_tile[1]) { + for (index_type i = tile_id0; i < m_policy.m_tile_end[0]; + i += numbl0) { + const index_type offset_0 = + i * m_policy.m_tile[0] + thr_id0 + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && + thr_id0 < m_policy.m_tile[0]) { + m_func(Tag(), offset_0, offset_1, offset_2, offset_3); + } + } + } + } + } + } + } + } + } else { + const index_type temp0 = m_policy.m_tile_end[0]; + const index_type temp1 = m_policy.m_tile_end[1]; + const index_type numbl1 = (temp1 <= max_blocks ? temp1 : max_blocks); + const index_type numbl0 = + (temp0 * temp1 > max_blocks + ? index_type(max_blocks / numbl1) + : (temp0 <= max_blocks ? temp0 : max_blocks)); + + const index_type tile_id0 = + static_cast(hipBlockIdx_x) / numbl1; + const index_type tile_id1 = + static_cast(hipBlockIdx_x) % numbl1; + const index_type thr_id0 = + static_cast(hipThreadIdx_x) / m_policy.m_tile[1]; + const index_type thr_id1 = + static_cast(hipThreadIdx_x) % m_policy.m_tile[1]; + + for (index_type i = tile_id0; i < m_policy.m_tile_end[0]; i += numbl0) { + const index_type offset_0 = + i * m_policy.m_tile[0] + thr_id0 + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && thr_id0 < m_policy.m_tile[0]) { + for (index_type j = tile_id1; j < m_policy.m_tile_end[1]; + j += numbl1) { + const index_type offset_1 = + tile_id1 * m_policy.m_tile[1] + thr_id1 + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + thr_id1 < m_policy.m_tile[1]) { + for (index_type tile_id2 = static_cast(hipBlockIdx_y); + tile_id2 < m_policy.m_tile_end[2]; + tile_id2 += hipGridDim_y) { + const index_type offset_2 = + tile_id2 * m_policy.m_tile[2] + + static_cast(hipThreadIdx_y) + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + static_cast(hipThreadIdx_y) < + m_policy.m_tile[2]) { + for (index_type tile_id3 = + static_cast(hipBlockIdx_z); + tile_id3 < m_policy.m_tile_end[3]; + tile_id3 += hipGridDim_z) { + const index_type offset_3 = + tile_id3 * m_policy.m_tile[3] + + static_cast(hipThreadIdx_z) + + static_cast(m_policy.m_lower[3]); + if (offset_3 < m_policy.m_upper[3] && + static_cast(hipThreadIdx_z) < + m_policy.m_tile[3]) { + m_func(Tag(), offset_0, offset_1, offset_2, offset_3); + } + } + } + } + } + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; +}; + +// Rank 5 +// Specializations for void tag type +template +struct DeviceIterateTile<5, PolicyType, Functor, void> { + using index_type = typename PolicyType::index_type; + + __device__ DeviceIterateTile(const PolicyType& policy_, const Functor& f_) + : m_policy(policy_), m_func(f_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + index_type temp0 = m_policy.m_tile_end[0]; + index_type temp1 = m_policy.m_tile_end[1]; + const index_type numbl0 = (temp0 <= max_blocks ? temp0 : max_blocks); + const index_type numbl1 = + (temp0 * temp1 > max_blocks + ? index_type(max_blocks / numbl0) + : (temp1 <= max_blocks ? temp1 : max_blocks)); + + const index_type tile_id0 = + static_cast(hipBlockIdx_x) % numbl0; + const index_type tile_id1 = + static_cast(hipBlockIdx_x) / numbl0; + const index_type thr_id0 = + static_cast(hipThreadIdx_x) % m_policy.m_tile[0]; + const index_type thr_id1 = + static_cast(hipThreadIdx_x) / m_policy.m_tile[0]; + + temp0 = m_policy.m_tile_end[2]; + temp1 = m_policy.m_tile_end[3]; + const index_type numbl2 = (temp0 <= max_blocks ? temp0 : max_blocks); + const index_type numbl3 = + (temp0 * temp1 > max_blocks + ? index_type(max_blocks / numbl2) + : (temp1 <= max_blocks ? temp1 : max_blocks)); + + const index_type tile_id2 = + static_cast(hipBlockIdx_y) % numbl2; + const index_type tile_id3 = + static_cast(hipBlockIdx_y) / numbl2; + const index_type thr_id2 = + static_cast(hipThreadIdx_y) % m_policy.m_tile[2]; + const index_type thr_id3 = + static_cast(hipThreadIdx_y) / m_policy.m_tile[2]; + + for (index_type tile_id4 = static_cast(hipBlockIdx_z); + tile_id4 < m_policy.m_tile_end[4]; tile_id4 += hipGridDim_z) { + const index_type offset_4 = + tile_id4 * m_policy.m_tile[4] + + static_cast(hipThreadIdx_z) + + static_cast(m_policy.m_lower[4]); + if (offset_4 < m_policy.m_upper[4] && + static_cast(hipThreadIdx_z) < m_policy.m_tile[4]) { + for (index_type l = tile_id3; l < m_policy.m_tile_end[3]; + l += numbl3) { + const index_type offset_3 = + l * m_policy.m_tile[3] + thr_id3 + + static_cast(m_policy.m_lower[3]); + if (offset_3 < m_policy.m_upper[3] && + thr_id3 < m_policy.m_tile[3]) { + for (index_type k = tile_id2; k < m_policy.m_tile_end[2]; + k += numbl2) { + const index_type offset_2 = + k * m_policy.m_tile[2] + thr_id2 + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + thr_id2 < m_policy.m_tile[2]) { + for (index_type j = tile_id1; j < m_policy.m_tile_end[1]; + j += numbl1) { + const index_type offset_1 = + j * m_policy.m_tile[1] + thr_id1 + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + thr_id1 < m_policy.m_tile[1]) { + for (index_type i = tile_id0; i < m_policy.m_tile_end[0]; + i += numbl0) { + const index_type offset_0 = + i * m_policy.m_tile[0] + thr_id0 + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && + thr_id0 < m_policy.m_tile[0]) { + m_func(offset_0, offset_1, offset_2, offset_3, + offset_4); + } + } + } + } + } + } + } + } + } + } + } + // LR + else { + index_type temp0 = m_policy.m_tile_end[0]; + index_type temp1 = m_policy.m_tile_end[1]; + const index_type numbl1 = (temp1 <= max_blocks ? temp1 : max_blocks); + const index_type numbl0 = + (temp0 * temp1 > max_blocks + ? index_type(max_blocks / numbl1) + : (temp0 <= max_blocks ? temp0 : max_blocks)); + + const index_type tile_id0 = + static_cast(hipBlockIdx_x) / numbl1; + const index_type tile_id1 = + static_cast(hipBlockIdx_x) % numbl1; + const index_type thr_id0 = + static_cast(hipThreadIdx_x) / m_policy.m_tile[1]; + const index_type thr_id1 = + static_cast(hipThreadIdx_x) % m_policy.m_tile[1]; + + temp0 = m_policy.m_tile_end[2]; + temp1 = m_policy.m_tile_end[3]; + const index_type numbl3 = (temp1 <= max_blocks ? temp1 : max_blocks); + const index_type numbl2 = + (temp0 * temp1 > max_blocks + ? index_type(max_blocks / numbl3) + : (temp0 <= max_blocks ? temp0 : max_blocks)); + + const index_type tile_id2 = + static_cast(hipBlockIdx_y) / numbl3; + const index_type tile_id3 = + static_cast(hipBlockIdx_y) % numbl3; + const index_type thr_id2 = + static_cast(hipThreadIdx_y) / m_policy.m_tile[3]; + const index_type thr_id3 = + static_cast(hipThreadIdx_y) % m_policy.m_tile[3]; + + for (index_type i = tile_id0; i < m_policy.m_tile_end[0]; i += numbl0) { + const index_type offset_0 = + i * m_policy.m_tile[0] + thr_id0 + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && thr_id0 < m_policy.m_tile[0]) { + for (index_type j = tile_id1; j < m_policy.m_tile_end[1]; + j += numbl1) { + const index_type offset_1 = + j * m_policy.m_tile[1] + thr_id1 + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + thr_id1 < m_policy.m_tile[1]) { + for (index_type k = tile_id2; k < m_policy.m_tile_end[2]; + k += numbl2) { + const index_type offset_2 = + k * m_policy.m_tile[2] + thr_id2 + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + thr_id2 < m_policy.m_tile[2]) { + for (index_type l = tile_id3; l < m_policy.m_tile_end[3]; + l += numbl3) { + const index_type offset_3 = + l * m_policy.m_tile[3] + thr_id3 + + static_cast(m_policy.m_lower[3]); + if (offset_3 < m_policy.m_upper[3] && + thr_id3 < m_policy.m_tile[3]) { + for (index_type tile_id4 = + static_cast(hipBlockIdx_z); + tile_id4 < m_policy.m_tile_end[4]; + tile_id4 += hipGridDim_z) { + const index_type offset_4 = + tile_id4 * m_policy.m_tile[4] + + static_cast(hipThreadIdx_z) + + static_cast(m_policy.m_lower[4]); + if (offset_4 < m_policy.m_upper[4] && + static_cast(hipThreadIdx_z) < + m_policy.m_tile[4]) { + m_func(offset_0, offset_1, offset_2, offset_3, + offset_4); + } + } + } + } + } + } + } + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; +}; + +// Specializations for tag type +template +struct DeviceIterateTile<5, PolicyType, Functor, Tag> { + using index_type = typename PolicyType::index_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_) + : m_policy(policy_), m_func(f_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + index_type temp0 = m_policy.m_tile_end[0]; + index_type temp1 = m_policy.m_tile_end[1]; + const index_type numbl0 = (temp0 <= max_blocks ? temp0 : max_blocks); + const index_type numbl1 = + (temp0 * temp1 > max_blocks + ? index_type(max_blocks / numbl0) + : (temp1 <= max_blocks ? temp1 : max_blocks)); + + const index_type tile_id0 = + static_cast(hipBlockIdx_x) % numbl0; + const index_type tile_id1 = + static_cast(hipBlockIdx_x) / numbl0; + const index_type thr_id0 = + static_cast(hipThreadIdx_x) % m_policy.m_tile[0]; + const index_type thr_id1 = + static_cast(hipThreadIdx_x) / m_policy.m_tile[0]; + + temp0 = m_policy.m_tile_end[2]; + temp1 = m_policy.m_tile_end[3]; + const index_type numbl2 = (temp0 <= max_blocks ? temp0 : max_blocks); + const index_type numbl3 = + (temp0 * temp1 > max_blocks + ? index_type(max_blocks / numbl2) + : (temp1 <= max_blocks ? temp1 : max_blocks)); + + const index_type tile_id2 = + static_cast(hipBlockIdx_y) % numbl2; + const index_type tile_id3 = + static_cast(hipBlockIdx_y) / numbl2; + const index_type thr_id2 = + static_cast(hipThreadIdx_y) % m_policy.m_tile[2]; + const index_type thr_id3 = + static_cast(hipThreadIdx_y) / m_policy.m_tile[2]; + + for (index_type tile_id4 = static_cast(hipBlockIdx_z); + tile_id4 < m_policy.m_tile_end[4]; tile_id4 += hipGridDim_z) { + const index_type offset_4 = + tile_id4 * m_policy.m_tile[4] + + static_cast(hipThreadIdx_z) + + static_cast(m_policy.m_lower[4]); + if (offset_4 < m_policy.m_upper[4] && + static_cast(hipThreadIdx_z) < m_policy.m_tile[4]) { + for (index_type l = tile_id3; l < m_policy.m_tile_end[3]; + l += numbl3) { + const index_type offset_3 = + l * m_policy.m_tile[3] + thr_id3 + + static_cast(m_policy.m_lower[3]); + if (offset_3 < m_policy.m_upper[3] && + thr_id3 < m_policy.m_tile[3]) { + for (index_type k = tile_id2; k < m_policy.m_tile_end[2]; + k += numbl2) { + const index_type offset_2 = + k * m_policy.m_tile[2] + thr_id2 + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + thr_id2 < m_policy.m_tile[2]) { + for (index_type j = tile_id1; j < m_policy.m_tile_end[1]; + j += numbl1) { + const index_type offset_1 = + j * m_policy.m_tile[1] + thr_id1 + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + thr_id1 < m_policy.m_tile[1]) { + for (index_type i = tile_id0; i < m_policy.m_tile_end[0]; + i += numbl0) { + const index_type offset_0 = + i * m_policy.m_tile[0] + thr_id0 + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && + thr_id0 < m_policy.m_tile[0]) { + m_func(Tag(), offset_0, offset_1, offset_2, offset_3, + offset_4); + } + } + } + } + } + } + } + } + } + } + } + // LR + else { + index_type temp0 = m_policy.m_tile_end[0]; + index_type temp1 = m_policy.m_tile_end[1]; + const index_type numbl1 = (temp1 <= max_blocks ? temp1 : max_blocks); + const index_type numbl0 = + (temp0 * temp1 > max_blocks + ? static_cast(max_blocks / numbl1) + : (temp0 <= max_blocks ? temp0 : max_blocks)); + + const index_type tile_id0 = + static_cast(hipBlockIdx_x) / numbl1; + const index_type tile_id1 = + static_cast(hipBlockIdx_x) % numbl1; + const index_type thr_id0 = + static_cast(hipThreadIdx_x) / m_policy.m_tile[1]; + const index_type thr_id1 = + static_cast(hipThreadIdx_x) % m_policy.m_tile[1]; + + temp0 = m_policy.m_tile_end[2]; + temp1 = m_policy.m_tile_end[3]; + const index_type numbl3 = (temp1 <= max_blocks ? temp1 : max_blocks); + const index_type numbl2 = + (temp0 * temp1 > max_blocks + ? index_type(max_blocks / numbl3) + : (temp0 <= max_blocks ? temp0 : max_blocks)); + + const index_type tile_id2 = + static_cast(hipBlockIdx_y) / numbl3; + const index_type tile_id3 = + static_cast(hipBlockIdx_y) % numbl3; + const index_type thr_id2 = + static_cast(hipThreadIdx_y) / m_policy.m_tile[3]; + const index_type thr_id3 = + static_cast(hipThreadIdx_y) % m_policy.m_tile[3]; + + for (index_type i = tile_id0; i < m_policy.m_tile_end[0]; i += numbl0) { + const index_type offset_0 = + i * m_policy.m_tile[0] + thr_id0 + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && thr_id0 < m_policy.m_tile[0]) { + for (index_type j = tile_id1; j < m_policy.m_tile_end[1]; + j += numbl1) { + const index_type offset_1 = + j * m_policy.m_tile[1] + thr_id1 + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + thr_id1 < m_policy.m_tile[1]) { + for (index_type k = tile_id2; k < m_policy.m_tile_end[2]; + k += numbl2) { + const index_type offset_2 = + k * m_policy.m_tile[2] + thr_id2 + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + thr_id2 < m_policy.m_tile[2]) { + for (index_type l = tile_id3; l < m_policy.m_tile_end[3]; + l += numbl3) { + const index_type offset_3 = + l * m_policy.m_tile[3] + thr_id3 + + static_cast(m_policy.m_lower[3]); + if (offset_3 < m_policy.m_upper[3] && + thr_id3 < m_policy.m_tile[3]) { + for (index_type tile_id4 = + static_cast(hipBlockIdx_z); + tile_id4 < m_policy.m_tile_end[4]; + tile_id4 += hipGridDim_z) { + const index_type offset_4 = + tile_id4 * m_policy.m_tile[4] + + static_cast(hipThreadIdx_z) + + static_cast(m_policy.m_lower[4]); + if (offset_4 < m_policy.m_upper[4] && + static_cast(hipThreadIdx_z) < + m_policy.m_tile[4]) { + m_func(Tag(), offset_0, offset_1, offset_2, offset_3, + offset_4); + } + } + } + } + } + } + } + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; +}; + +// Rank 6 +// Specializations for void tag type +template +struct DeviceIterateTile<6, PolicyType, Functor, void> { + using index_type = typename PolicyType::index_type; + + __device__ DeviceIterateTile(const PolicyType& rp_, const Functor& f_) + : m_policy(rp_), m_func(f_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + index_type temp0 = m_policy.m_tile_end[0]; + index_type temp1 = m_policy.m_tile_end[1]; + const index_type numbl0 = (temp0 <= max_blocks ? temp0 : max_blocks); + const index_type numbl1 = + (temp0 * temp1 > max_blocks + ? static_cast(max_blocks / numbl0) + : (temp1 <= max_blocks ? temp1 : max_blocks)); + + const index_type tile_id0 = + static_cast(hipBlockIdx_x) % numbl0; + const index_type tile_id1 = + static_cast(hipBlockIdx_x) / numbl0; + const index_type thr_id0 = + static_cast(hipThreadIdx_x) % m_policy.m_tile[0]; + const index_type thr_id1 = + static_cast(hipThreadIdx_x) / m_policy.m_tile[0]; + + temp0 = m_policy.m_tile_end[2]; + temp1 = m_policy.m_tile_end[3]; + const index_type numbl2 = (temp0 <= max_blocks ? temp0 : max_blocks); + const index_type numbl3 = + (temp0 * temp1 > max_blocks + ? index_type(max_blocks / numbl2) + : (temp1 <= max_blocks ? temp1 : max_blocks)); + + const index_type tile_id2 = + static_cast(hipBlockIdx_y) % numbl2; + const index_type tile_id3 = + static_cast(hipBlockIdx_y) / numbl2; + const index_type thr_id2 = + static_cast(hipThreadIdx_y) % m_policy.m_tile[2]; + const index_type thr_id3 = + static_cast(hipThreadIdx_y) / m_policy.m_tile[2]; + + temp0 = m_policy.m_tile_end[4]; + temp1 = m_policy.m_tile_end[5]; + const index_type numbl4 = (temp0 <= max_blocks ? temp0 : max_blocks); + const index_type numbl5 = + (temp0 * temp1 > max_blocks + ? static_cast(max_blocks / numbl4) + : (temp1 <= max_blocks ? temp1 : max_blocks)); + + const index_type tile_id4 = + static_cast(hipBlockIdx_z) % numbl4; + const index_type tile_id5 = + static_cast(hipBlockIdx_z) / numbl4; + const index_type thr_id4 = + static_cast(hipThreadIdx_z) % m_policy.m_tile[4]; + const index_type thr_id5 = + static_cast(hipThreadIdx_z) / m_policy.m_tile[4]; + + for (index_type n = tile_id5; n < m_policy.m_tile_end[5]; n += numbl5) { + const index_type offset_5 = + n * m_policy.m_tile[5] + thr_id5 + + static_cast(m_policy.m_lower[5]); + if (offset_5 < m_policy.m_upper[5] && thr_id5 < m_policy.m_tile[5]) { + for (index_type m = tile_id4; m < m_policy.m_tile_end[4]; + m += numbl4) { + const index_type offset_4 = + m * m_policy.m_tile[4] + thr_id4 + + static_cast(m_policy.m_lower[4]); + if (offset_4 < m_policy.m_upper[4] && + thr_id4 < m_policy.m_tile[4]) { + for (index_type l = tile_id3; l < m_policy.m_tile_end[3]; + l += numbl3) { + const index_type offset_3 = + l * m_policy.m_tile[3] + thr_id3 + + static_cast(m_policy.m_lower[3]); + if (offset_3 < m_policy.m_upper[3] && + thr_id3 < m_policy.m_tile[3]) { + for (index_type k = tile_id2; k < m_policy.m_tile_end[2]; + k += numbl2) { + const index_type offset_2 = + k * m_policy.m_tile[2] + thr_id2 + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + thr_id2 < m_policy.m_tile[2]) { + for (index_type j = tile_id1; j < m_policy.m_tile_end[1]; + j += numbl1) { + const index_type offset_1 = + j * m_policy.m_tile[1] + thr_id1 + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + thr_id1 < m_policy.m_tile[1]) { + for (index_type i = tile_id0; + i < m_policy.m_tile_end[0]; i += numbl0) { + const index_type offset_0 = + i * m_policy.m_tile[0] + thr_id0 + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && + thr_id0 < m_policy.m_tile[0]) { + m_func(offset_0, offset_1, offset_2, offset_3, + offset_4, offset_5); + } + } + } + } + } + } + } + } + } + } + } + } + } + // LR + else { + index_type temp0 = m_policy.m_tile_end[0]; + index_type temp1 = m_policy.m_tile_end[1]; + const index_type numbl1 = (temp1 <= max_blocks ? temp1 : max_blocks); + const index_type numbl0 = + (temp0 * temp1 > max_blocks + ? static_cast(max_blocks / numbl1) + : (temp0 <= max_blocks ? temp0 : max_blocks)); + + const index_type tile_id0 = + static_cast(hipBlockIdx_x) / numbl1; + const index_type tile_id1 = + static_cast(hipBlockIdx_x) % numbl1; + const index_type thr_id0 = + static_cast(hipThreadIdx_x) / m_policy.m_tile[1]; + const index_type thr_id1 = + static_cast(hipThreadIdx_x) % m_policy.m_tile[1]; + + temp0 = m_policy.m_tile_end[2]; + temp1 = m_policy.m_tile_end[3]; + const index_type numbl3 = (temp1 <= max_blocks ? temp1 : max_blocks); + const index_type numbl2 = + (temp0 * temp1 > max_blocks + ? index_type(max_blocks / numbl3) + : (temp0 <= max_blocks ? temp0 : max_blocks)); + + const index_type tile_id2 = + static_cast(hipBlockIdx_y) / numbl3; + const index_type tile_id3 = + static_cast(hipBlockIdx_y) % numbl3; + const index_type thr_id2 = + static_cast(hipThreadIdx_y) / m_policy.m_tile[3]; + const index_type thr_id3 = + static_cast(hipThreadIdx_y) % m_policy.m_tile[3]; + + temp0 = m_policy.m_tile_end[4]; + temp1 = m_policy.m_tile_end[5]; + const index_type numbl5 = (temp1 <= max_blocks ? temp1 : max_blocks); + const index_type numbl4 = + (temp0 * temp1 > max_blocks + ? index_type(max_blocks / numbl5) + : (temp0 <= max_blocks ? temp0 : max_blocks)); + + const index_type tile_id4 = + static_cast(hipBlockIdx_z) / numbl5; + const index_type tile_id5 = + static_cast(hipBlockIdx_z) % numbl5; + const index_type thr_id4 = + static_cast(hipThreadIdx_z) / m_policy.m_tile[5]; + const index_type thr_id5 = + static_cast(hipThreadIdx_z) % m_policy.m_tile[5]; + + for (index_type i = tile_id0; i < m_policy.m_tile_end[0]; i += numbl0) { + const index_type offset_0 = + i * m_policy.m_tile[0] + thr_id0 + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && thr_id0 < m_policy.m_tile[0]) { + for (index_type j = tile_id1; j < m_policy.m_tile_end[1]; + j += numbl1) { + const index_type offset_1 = + j * m_policy.m_tile[1] + thr_id1 + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + thr_id1 < m_policy.m_tile[1]) { + for (index_type k = tile_id2; k < m_policy.m_tile_end[2]; + k += numbl2) { + const index_type offset_2 = + k * m_policy.m_tile[2] + thr_id2 + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + thr_id2 < m_policy.m_tile[2]) { + for (index_type l = tile_id3; l < m_policy.m_tile_end[3]; + l += numbl3) { + const index_type offset_3 = + l * m_policy.m_tile[3] + thr_id3 + + static_cast(m_policy.m_lower[3]); + if (offset_3 < m_policy.m_upper[3] && + thr_id3 < m_policy.m_tile[3]) { + for (index_type m = tile_id4; m < m_policy.m_tile_end[4]; + m += numbl4) { + const index_type offset_4 = + m * m_policy.m_tile[4] + thr_id4 + + static_cast(m_policy.m_lower[4]); + if (offset_4 < m_policy.m_upper[4] && + thr_id4 < m_policy.m_tile[4]) { + for (index_type n = tile_id5; + n < m_policy.m_tile_end[5]; n += numbl5) { + const index_type offset_5 = + n * m_policy.m_tile[5] + thr_id5 + + static_cast(m_policy.m_lower[5]); + if (offset_5 < m_policy.m_upper[5] && + thr_id5 < m_policy.m_tile[5]) { + m_func(offset_0, offset_1, offset_2, offset_3, + offset_4, offset_5); + } + } + } + } + } + } + } + } + } + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; +}; + +// Specializations for tag type +template +struct DeviceIterateTile<6, PolicyType, Functor, Tag> { + using index_type = typename PolicyType::index_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_) + : m_policy(policy_), m_func(f_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + index_type temp0 = m_policy.m_tile_end[0]; + index_type temp1 = m_policy.m_tile_end[1]; + const index_type numbl0 = (temp0 <= max_blocks ? temp0 : max_blocks); + const index_type numbl1 = + (temp0 * temp1 > max_blocks + ? static_cast(max_blocks / numbl0) + : (temp1 <= max_blocks ? temp1 : max_blocks)); + + const index_type tile_id0 = + static_cast(hipBlockIdx_x) % numbl0; + const index_type tile_id1 = + static_cast(hipBlockIdx_x) / numbl0; + const index_type thr_id0 = + static_cast(hipThreadIdx_x) % m_policy.m_tile[0]; + const index_type thr_id1 = + static_cast(hipThreadIdx_x) / m_policy.m_tile[0]; + + temp0 = m_policy.m_tile_end[2]; + temp1 = m_policy.m_tile_end[3]; + const index_type numbl2 = (temp0 <= max_blocks ? temp0 : max_blocks); + const index_type numbl3 = + (temp0 * temp1 > max_blocks + ? static_cast(max_blocks / numbl2) + : (temp1 <= max_blocks ? temp1 : max_blocks)); + + const index_type tile_id2 = + static_cast(hipBlockIdx_y) % numbl2; + const index_type tile_id3 = + static_cast(hipBlockIdx_y) / numbl2; + const index_type thr_id2 = + static_cast(hipThreadIdx_y) % m_policy.m_tile[2]; + const index_type thr_id3 = + static_cast(hipThreadIdx_y) / m_policy.m_tile[2]; + + temp0 = m_policy.m_tile_end[4]; + temp1 = m_policy.m_tile_end[5]; + const index_type numbl4 = (temp0 <= max_blocks ? temp0 : max_blocks); + const index_type numbl5 = + (temp0 * temp1 > max_blocks + ? static_cast(max_blocks / numbl4) + : (temp1 <= max_blocks ? temp1 : max_blocks)); + + const index_type tile_id4 = + static_cast(hipBlockIdx_z) % numbl4; + const index_type tile_id5 = + static_cast(hipBlockIdx_z) / numbl4; + const index_type thr_id4 = + static_cast(hipThreadIdx_z) % m_policy.m_tile[4]; + const index_type thr_id5 = + static_cast(hipThreadIdx_z) / m_policy.m_tile[4]; + + for (index_type n = tile_id5; n < m_policy.m_tile_end[5]; n += numbl5) { + const index_type offset_5 = + n * m_policy.m_tile[5] + thr_id5 + + static_cast(m_policy.m_lower[5]); + if (offset_5 < m_policy.m_upper[5] && thr_id5 < m_policy.m_tile[5]) { + for (index_type m = tile_id4; m < m_policy.m_tile_end[4]; + m += numbl4) { + const index_type offset_4 = + m * m_policy.m_tile[4] + thr_id4 + + static_cast(m_policy.m_lower[4]); + if (offset_4 < m_policy.m_upper[4] && + thr_id4 < m_policy.m_tile[4]) { + for (index_type l = tile_id3; l < m_policy.m_tile_end[3]; + l += numbl3) { + const index_type offset_3 = + l * m_policy.m_tile[3] + thr_id3 + + static_cast(m_policy.m_lower[3]); + if (offset_3 < m_policy.m_upper[3] && + thr_id3 < m_policy.m_tile[3]) { + for (index_type k = tile_id2; k < m_policy.m_tile_end[2]; + k += numbl2) { + const index_type offset_2 = + k * m_policy.m_tile[2] + thr_id2 + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + thr_id2 < m_policy.m_tile[2]) { + for (index_type j = tile_id1; j < m_policy.m_tile_end[1]; + j += numbl1) { + const index_type offset_1 = + j * m_policy.m_tile[1] + thr_id1 + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + thr_id1 < m_policy.m_tile[1]) { + for (index_type i = tile_id0; + i < m_policy.m_tile_end[0]; i += numbl0) { + const index_type offset_0 = + i * m_policy.m_tile[0] + thr_id0 + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && + thr_id0 < m_policy.m_tile[0]) { + m_func(Tag(), offset_0, offset_1, offset_2, + offset_3, offset_4, offset_5); + } + } + } + } + } + } + } + } + } + } + } + } + } + // LR + else { + index_type temp0 = m_policy.m_tile_end[0]; + index_type temp1 = m_policy.m_tile_end[1]; + const index_type numbl1 = (temp1 <= max_blocks ? temp1 : max_blocks); + const index_type numbl0 = + (temp0 * temp1 > max_blocks + ? static_cast(max_blocks / numbl1) + : (temp0 <= max_blocks ? temp0 : max_blocks)); + + const index_type tile_id0 = + static_cast(hipBlockIdx_x) / numbl1; + const index_type tile_id1 = + static_cast(hipBlockIdx_x) % numbl1; + const index_type thr_id0 = + static_cast(hipThreadIdx_x) / m_policy.m_tile[1]; + const index_type thr_id1 = + static_cast(hipThreadIdx_x) % m_policy.m_tile[1]; + + temp0 = m_policy.m_tile_end[2]; + temp1 = m_policy.m_tile_end[3]; + const index_type numbl3 = (temp1 <= max_blocks ? temp1 : max_blocks); + const index_type numbl2 = + (temp0 * temp1 > max_blocks + ? static_cast(max_blocks / numbl3) + : (temp0 <= max_blocks ? temp0 : max_blocks)); + + const index_type tile_id2 = + static_cast(hipBlockIdx_y) / numbl3; + const index_type tile_id3 = + static_cast(hipBlockIdx_y) % numbl3; + const index_type thr_id2 = + static_cast(hipThreadIdx_y) / m_policy.m_tile[3]; + const index_type thr_id3 = + static_cast(hipThreadIdx_y) % m_policy.m_tile[3]; + + temp0 = m_policy.m_tile_end[4]; + temp1 = m_policy.m_tile_end[5]; + const index_type numbl5 = (temp1 <= max_blocks ? temp1 : max_blocks); + const index_type numbl4 = + (temp0 * temp1 > max_blocks + ? static_cast(max_blocks / numbl5) + : (temp0 <= max_blocks ? temp0 : max_blocks)); + + const index_type tile_id4 = + static_cast(hipBlockIdx_z) / numbl5; + const index_type tile_id5 = + static_cast(hipBlockIdx_z) % numbl5; + const index_type thr_id4 = + static_cast(hipThreadIdx_z) / m_policy.m_tile[5]; + const index_type thr_id5 = + static_cast(hipThreadIdx_z) % m_policy.m_tile[5]; + + for (index_type i = tile_id0; i < m_policy.m_tile_end[0]; i += numbl0) { + const index_type offset_0 = + i * m_policy.m_tile[0] + thr_id0 + + static_cast(m_policy.m_lower[0]); + if (offset_0 < m_policy.m_upper[0] && thr_id0 < m_policy.m_tile[0]) { + for (index_type j = tile_id1; j < m_policy.m_tile_end[1]; + j += numbl1) { + const index_type offset_1 = + j * m_policy.m_tile[1] + thr_id1 + + static_cast(m_policy.m_lower[1]); + if (offset_1 < m_policy.m_upper[1] && + thr_id1 < m_policy.m_tile[1]) { + for (index_type k = tile_id2; k < m_policy.m_tile_end[2]; + k += numbl2) { + const index_type offset_2 = + k * m_policy.m_tile[2] + thr_id2 + + static_cast(m_policy.m_lower[2]); + if (offset_2 < m_policy.m_upper[2] && + thr_id2 < m_policy.m_tile[2]) { + for (index_type l = tile_id3; l < m_policy.m_tile_end[3]; + l += numbl3) { + const index_type offset_3 = + l * m_policy.m_tile[3] + thr_id3 + + static_cast(m_policy.m_lower[3]); + if (offset_3 < m_policy.m_upper[3] && + thr_id3 < m_policy.m_tile[3]) { + for (index_type m = tile_id4; m < m_policy.m_tile_end[4]; + m += numbl4) { + const index_type offset_4 = + m * m_policy.m_tile[4] + thr_id4 + + static_cast(m_policy.m_lower[4]); + if (offset_4 < m_policy.m_upper[4] && + thr_id4 < m_policy.m_tile[4]) { + for (index_type n = tile_id5; + n < m_policy.m_tile_end[5]; n += numbl5) { + const index_type offset_5 = + n * m_policy.m_tile[5] + thr_id5 + + static_cast(m_policy.m_lower[5]); + if (offset_5 < m_policy.m_upper[5] && + thr_id5 < m_policy.m_tile[5]) { + m_func(Tag(), offset_0, offset_1, offset_2, + offset_3, offset_4, offset_5); + } + } + } + } + } + } + } + } + } + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; +}; + +// ---------------------------------------------------------------------------------- + +namespace Reduce { + +template +using is_void = std::is_same; + +template +struct is_array_type : std::false_type { + using value_type = T; +}; + +template +struct is_array_type : std::true_type { + using value_type = T; +}; + +template +struct is_array_type : std::true_type { + using value_type = T; +}; + +// ------------------------------------------------------------------ // +template +struct DeviceIterateTile; + +// ParallelReduce iteration pattern +// Scalar reductions + +// num_blocks = min( num_tiles, max_num_blocks ); //i.e. determined by number of +// tiles and reduction algorithm constraints extract n-dim tile offsets (i.e. +// tile's global starting mulit-index) from the tileid = blockid using tile +// dimensions local indices within a tile extracted from (index_type)threadIdx_x +// using tile dims, constrained by blocksize combine tile and local id info for +// multi-dim global ids + +// Pattern: +// Each block+thread is responsible for a tile+local_id combo (additional when +// striding by num_blocks) +// 1. create offset arrays +// 2. loop over number of tiles, striding by griddim (equal to num tiles, or max +// num blocks) +// 3. temps set for tile_idx and thrd_idx, which will be modified +// 4. if LL vs LR: +// determine tile starting point offsets (multidim) +// determine local index offsets (multidim) +// concatentate tile offset + local offset for global multi-dim index +// if offset withinin range bounds AND local offset within tile bounds, call +// functor + +// ValueType = T +// Rank 2 +// Specializations for void tag type +template +struct DeviceIterateTile< + 2, PolicyType, Functor, void, ValueType, + typename std::enable_if::value>::type> { + using index_type = typename PolicyType::index_type; + + __device__ DeviceIterateTile(const PolicyType& rp_, const Functor& f_, + ValueType& v_) + : m_policy(rp_), m_func(f_), m_v(v_) {} + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + // Deduce this blocks tile_id + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_v); + } + } + } + } + + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + ValueType& m_v; +}; + +// Specializations for tag type +template +struct DeviceIterateTile< + 2, PolicyType, Functor, Tag, ValueType, + typename std::enable_if::value && + !is_void::value>::type> { + using index_type = typename PolicyType::index_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& rp_, const Functor& f_, ValueType& v_) + : m_policy(rp_), m_func(f_), m_v(v_) {} + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = + (thrd_idx % + m_policy.m_tile[i]); // Move this to first computation, + // add to m_offset right away + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + ValueType& m_v; +}; + +// Rank 3 +// Specializations for void tag type +template +struct DeviceIterateTile< + 3, PolicyType, Functor, void, ValueType, + typename std::enable_if::value>::type> { + using index_type = typename PolicyType::index_type; + + __device__ DeviceIterateTile(const PolicyType& policy_, const Functor& f_, + ValueType& v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = + (thrd_idx % + m_policy.m_tile[i]); // Move this to first computation, + // add to m_offset right away + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + ValueType& m_v; +}; + +// Specializations for void tag type +template +struct DeviceIterateTile< + 3, PolicyType, Functor, Tag, ValueType, + typename std::enable_if::value && + !is_void::value>::type> { + using index_type = typename PolicyType::index_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_, ValueType& v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = + (thrd_idx % + m_policy.m_tile[i]); // Move this to first computation, + // add to m_offset right away + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + ValueType& m_v; +}; + +// Rank 4 +// Specializations for void tag type +template +struct DeviceIterateTile< + 4, PolicyType, Functor, void, ValueType, + typename std::enable_if::value>::type> { + using index_type = typename PolicyType::index_type; + + __device__ DeviceIterateTile(const PolicyType& policy_, const Functor& f_, + ValueType& v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + ValueType& m_v; +}; + +// Specializations for void tag type +template +struct DeviceIterateTile< + 4, PolicyType, Functor, Tag, ValueType, + typename std::enable_if::value && + !is_void::value>::type> { + using index_type = typename PolicyType::index_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_, ValueType& v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + ValueType& m_v; +}; + +// Rank 5 +// Specializations for void tag type +template +struct DeviceIterateTile< + 5, PolicyType, Functor, void, ValueType, + typename std::enable_if::value>::type> { + using index_type = typename PolicyType::index_type; + + __device__ DeviceIterateTile(const PolicyType& policy_, const Functor& f_, + ValueType& v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + ValueType& m_v; +}; + +// Specializations for tag type +template +struct DeviceIterateTile< + 5, PolicyType, Functor, Tag, ValueType, + typename std::enable_if::value && + !is_void::value>::type> { + using index_type = typename PolicyType::index_type; + + __device__ DeviceIterateTile(const PolicyType& policy_, const Functor& f_, + ValueType& v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + ValueType& m_v; +}; + +// Rank 6 +// Specializations for void tag type +template +struct DeviceIterateTile< + 6, PolicyType, Functor, void, ValueType, + typename std::enable_if::value>::type> { + using index_type = typename PolicyType::index_type; + + __device__ DeviceIterateTile(const PolicyType& policy_, const Functor& f_, + ValueType& v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_offset[5], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_offset[5], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + ValueType& m_v; +}; + +// Specializations for tag type +template +struct DeviceIterateTile< + 6, PolicyType, Functor, Tag, ValueType, + typename std::enable_if::value && + !is_void::value>::type> { + using index_type = typename PolicyType::index_type; + + __device__ DeviceIterateTile(const PolicyType& rp_, const Functor& f_, + ValueType& v_) + : m_policy(rp_), m_func(f_), m_v(v_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_offset[5], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_offset[5], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + ValueType& m_v; +}; + +// ValueType = T[], T* +// Rank 2 +// Specializations for void tag type +template +struct DeviceIterateTile< + 2, PolicyType, Functor, void, ValueType, + typename std::enable_if::value>::type> { + using index_type = typename PolicyType::index_type; + using value_type = typename is_array_type::value_type; + + __device__ DeviceIterateTile(const PolicyType& policy_, const Functor& f_, + value_type* v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = + (thrd_idx % + m_policy.m_tile[i]); // Move this to first computation, + // add to m_offset right away + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + value_type* m_v; +}; + +// Specializations for tag type +template +struct DeviceIterateTile< + 2, PolicyType, Functor, Tag, ValueType, + typename std::enable_if::value && + !is_void::value>::type> { + using index_type = typename PolicyType::index_type; + using value_type = typename is_array_type::value_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& rp_, const Functor& f_, value_type* v_) + : m_policy(rp_), m_func(f_), m_v(v_) {} + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_v); + } + } + } // end for loop over num_tiles - product of tiles in each direction + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + value_type* m_v; +}; + +// Rank 3 +// Specializations for void tag type +template +struct DeviceIterateTile< + 3, PolicyType, Functor, void, ValueType, + typename std::enable_if::value>::type> { + using index_type = typename PolicyType::index_type; + using value_type = typename is_array_type::value_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_, + value_type* v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = + (thrd_idx % + m_policy.m_tile[i]); // Move this to first computation, + // add to m_offset right away + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = + (thrd_idx % + m_policy.m_tile[i]); // Move this to first computation, + // add to m_offset right away + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + value_type* m_v; +}; + +// Specializations for void tag type +template +struct DeviceIterateTile< + 3, PolicyType, Functor, Tag, ValueType, + typename std::enable_if::value && + !is_void::value>::type> { + using index_type = typename PolicyType::index_type; + using value_type = typename is_array_type::value_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_, + value_type* v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + value_type* m_v; +}; + +// Rank 4 +// Specializations for void tag type +template +struct DeviceIterateTile< + 4, PolicyType, Functor, void, ValueType, + typename std::enable_if::value>::type> { + using index_type = typename PolicyType::index_type; + using value_type = typename is_array_type::value_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_, + value_type* v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + value_type* m_v; +}; + +// Specializations for void tag type +template +struct DeviceIterateTile< + 4, PolicyType, Functor, Tag, ValueType, + typename std::enable_if::value && + !is_void::value>::type> { + using index_type = typename PolicyType::index_type; + using value_type = typename is_array_type::value_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_, + value_type* v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with (index_type)threadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + value_type* m_v; +}; + +// Rank 5 +// Specializations for void tag type +template +struct DeviceIterateTile< + 5, PolicyType, Functor, void, ValueType, + typename std::enable_if::value>::type> { + using index_type = typename PolicyType::index_type; + using value_type = typename is_array_type::value_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_, + value_type* v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + value_type* m_v; +}; + +// Specializations for tag type +template +struct DeviceIterateTile< + 5, PolicyType, Functor, Tag, ValueType, + typename std::enable_if::value && + !is_void::value>::type> { + using index_type = typename PolicyType::index_type; + using value_type = typename is_array_type::value_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_, + value_type* v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + value_type* m_v; +}; + +// Rank 6 +// Specializations for void tag type +template +struct DeviceIterateTile< + 6, PolicyType, Functor, void, ValueType, + typename std::enable_if::value>::type> { + using index_type = typename PolicyType::index_type; + using value_type = typename is_array_type::value_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_, + value_type* v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_offset[5], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_offset[5], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + value_type* m_v; +}; + +// Specializations for tag type +template +struct DeviceIterateTile< + 6, PolicyType, Functor, Tag, ValueType, + typename std::enable_if::value && + !is_void::value>::type> { + using index_type = typename PolicyType::index_type; + using value_type = typename is_array_type::value_type; + + KOKKOS_INLINE_FUNCTION + DeviceIterateTile(const PolicyType& policy_, const Functor& f_, + value_type* v_) + : m_policy(policy_), m_func(f_), m_v(v_) {} + + static constexpr index_type max_blocks = 65535; + + KOKKOS_INLINE_FUNCTION + void exec_range() const { + if (static_cast(hipBlockIdx_x) < m_policy.m_num_tiles && + static_cast(hipThreadIdx_y) < m_policy.m_prod_tile_dims) { + index_type m_offset[PolicyType::rank]; // tile starting global id offset + index_type + m_local_offset[PolicyType::rank]; // tile starting global id offset + + for (index_type tileidx = static_cast(hipBlockIdx_x); + tileidx < m_policy.m_num_tiles; tileidx += hipGridDim_x) { + index_type tile_idx = + tileidx; // temp because tile_idx will be modified while + // determining tile starting point offsets + index_type thrd_idx = static_cast(hipThreadIdx_y); + bool in_bounds = true; + + // LL + if (PolicyType::inner_direction == PolicyType::Left) { + for (int i = 0; i < PolicyType::rank; ++i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_offset[5], m_v); + } + } + // LR + else { + for (int i = PolicyType::rank - 1; i >= 0; --i) { + m_offset[i] = + (tile_idx % m_policy.m_tile_end[i]) * m_policy.m_tile[i] + + m_policy.m_lower[i]; + tile_idx /= m_policy.m_tile_end[i]; + + // tile-local indices identified with hipThreadIdx_y + m_local_offset[i] = (thrd_idx % m_policy.m_tile[i]); + thrd_idx /= m_policy.m_tile[i]; + + m_offset[i] += m_local_offset[i]; + if (!(m_offset[i] < m_policy.m_upper[i] && + m_local_offset[i] < m_policy.m_tile[i])) { + in_bounds &= false; + } + } + if (in_bounds) { + m_func(Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], + m_offset[4], m_offset[5], m_v); + } + } + } + } + } // end exec_range + + private: + const PolicyType& m_policy; + const Functor& m_func; + value_type* m_v; +}; + +} // namespace Reduce +} // namespace Impl +} // namespace Kokkos +#endif +#endif diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Abort.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Abort.hpp new file mode 100644 index 0000000000..1eaae38302 --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Abort.hpp @@ -0,0 +1,68 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HIP_ABORT_HPP +#define KOKKOS_HIP_ABORT_HPP + +#include +#if defined(KOKKOS_ENABLE_HIP) + +#include + +namespace Kokkos { +namespace Impl { + +__device__ inline void hip_abort(char const *msg) { + printf("%s", msg); + // FIXME_HIP both abort and the __assertfail system call are currently + // implemented with __builtin_trap which causes the program to exit abnormally + // without printing the error message. + // abort(); +} + +} // namespace Impl +} // namespace Kokkos + +#endif +#endif diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Atomic.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Atomic.hpp new file mode 100644 index 0000000000..c09e09f500 --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Atomic.hpp @@ -0,0 +1,576 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HIP_ATOMIC_HPP +#define KOKKOS_HIP_ATOMIC_HPP + +#ifdef KOKKOS_ENABLE_HIP_ATOMICS + +namespace Kokkos { +// HIP can do: +// Types int/unsigned int +// variants: +// atomic_exchange/compare_exchange/fetch_add/fetch_sub/fetch_max/fetch_min/fetch_and/fetch_or/fetch_xor/fetch_inc/fetch_dec + +// atomic_exchange ------------------------------------------------------------- + +__inline__ __device__ int atomic_exchange(volatile int *const dest, + const int val) { + return atomicExch(const_cast(dest), val); +} + +__inline__ __device__ unsigned int atomic_exchange( + volatile unsigned int *const dest, const unsigned int val) { + return atomicExch(const_cast(dest), val); +} + +__inline__ __device__ unsigned long long int atomic_exchange( + volatile unsigned long long int *const dest, + const unsigned long long int val) { + return atomicExch(const_cast(dest), val); +} + +__inline__ __device__ float atomic_exchange(volatile float *const dest, + const float val) { + return atomicExch(const_cast(dest), val); +} + +template +__inline__ __device__ T atomic_exchange( + volatile T *const dest, + typename std::enable_if::type val) { + int tmp = atomicExch(reinterpret_cast(const_cast(dest)), + *reinterpret_cast(const_cast(&val))); + return reinterpret_cast(tmp); +} + +template +__inline__ __device__ T atomic_exchange( + volatile T *const dest, + typename std::enable_if::type val) { + typedef unsigned long long int type; + + type tmp = atomicExch(reinterpret_cast(const_cast(dest)), + *reinterpret_cast(const_cast(&val))); + return reinterpret_cast(tmp); +} + +template +__inline__ __device__ T +atomic_exchange(volatile T *const dest, + typename std::enable_if::type &val) { + // FIXME_HIP + Kokkos::abort("atomic_exchange not implemented for large types.\n"); + T return_val; + int done = 0; + unsigned int active = __ballot(1); + unsigned int done_active = 0; + while (active != done_active) { + if (!done) { + // if (Impl::lock_address_hip_space((void*)dest)) + { + return_val = *dest; + *dest = val; + // Impl::unlock_address_hip_space((void*)dest); + done = 1; + } + } + done_active = __ballot(done); + } + return return_val; +} + +// atomic_assign --------------------------------------------------------------- + +template +__inline__ __device__ void atomic_assign( + volatile T *const dest, + typename std::enable_if::type val) { + atomicExch(reinterpret_cast(const_cast(dest)), + *reinterpret_cast(const_cast(&val))); +} + +template +__inline__ __device__ void atomic_assign( + volatile T *const dest, + typename std::enable_if::type val) { + typedef unsigned long long int type; + atomicExch(reinterpret_cast(const_cast(dest)), + *reinterpret_cast(const_cast(&val))); +} + +template +__inline__ __device__ void atomic_assign( + volatile T *const dest, + typename std::enable_if::type val) { + atomic_exchange(dest, val); +} + +// atomic_compare_exchange ----------------------------------------------------- + +inline __device__ int atomic_compare_exchange(volatile int *dest, int compare, + const int &val) { + return atomicCAS(const_cast(dest), compare, val); +} + +inline __device__ unsigned int atomic_compare_exchange( + volatile unsigned int *dest, unsigned int compare, + const unsigned int &val) { + return atomicCAS(const_cast(dest), compare, val); +} + +inline __device__ unsigned long long int atomic_compare_exchange( + volatile unsigned long long int *dest, unsigned long long int compare, + const unsigned long long int &val) { + return atomicCAS(const_cast(dest), compare, val); +} + +template +__inline__ __device__ T atomic_compare_exchange( + volatile T *dest, T compare, + typename std::enable_if::type val) { + // FIXME_HIP UB + union U { + int i; + T f; + __inline__ __device__ U() {} + } idest, icompare, ival; + icompare.f = compare; + ival.f = val; + idest.i = atomicCAS(reinterpret_cast(const_cast(dest)), + icompare.i, ival.i); + return idest.f; +} + +template +__inline__ __device__ T atomic_compare_exchange( + volatile T *dest, T compare, + typename std::enable_if::type val) { + // FIXME_HIP UB + union U { + unsigned long long int i; + T f; + __inline__ __device__ U() {} + } idest, icompare, ival; + icompare.f = compare; + ival.f = val; + idest.i = atomicCAS( + reinterpret_cast(const_cast(dest)), + icompare.i, ival.i); + return idest.f; +} + +template +__inline__ __device__ T atomic_compare_exchange( + volatile T *const dest, const T &compare, + typename std::enable_if::type &val) { + // FIXME_HIP + Kokkos::abort("atomic_compare_exchange not implemented for large types.\n"); + T return_val; + int done = 0; + unsigned int active = __ballot(1); + unsigned int done_active = 0; + while (active != done_active) { + if (!done) { + // if (Impl::lock_address_hip_space((void*)dest)) + { + return_val = *dest; + if (return_val == compare) *dest = val; + // Impl::unlock_address_hip_space((void*)dest); + done = 1; + } + } + done_active = __ballot(done); + } + return return_val; +} + +// atomic_fetch_add ------------------------------------------------------------ + +inline __device__ int atomic_fetch_add(volatile int *dest, const int &val) { + return atomicAdd(const_cast(dest), val); +} + +inline __device__ unsigned int atomic_fetch_add(volatile unsigned int *dest, + const unsigned int &val) { + return atomicAdd(const_cast(dest), val); +} + +inline __device__ unsigned long long atomic_fetch_add( + volatile unsigned long long *dest, const unsigned long long &val) { + return atomicAdd(const_cast(dest), val); +} + +inline __device__ float atomic_fetch_add(volatile float *dest, + const float &val) { + return atomicAdd(const_cast(dest), val); +} + +template +inline __device__ T atomic_fetch_add( + volatile T *const dest, + typename std::enable_if::type val) { + // FIXME_HIP UB + union U { + int i; + T t; + __inline__ __device__ U() {} + } assume, oldval, newval; + + oldval.t = *dest; + + do { + assume.i = oldval.i; + newval.t = assume.t + val; + oldval.i = atomicCAS(reinterpret_cast(const_cast(dest)), + assume.i, newval.i); + } while (assume.i != oldval.i); + + return oldval.t; +} + +template +inline __device__ T atomic_fetch_add( + volatile T *const dest, + typename std::enable_if::type + val) { + // FIXME_HIP UB + union U { + unsigned long long i; + T t; + __inline__ __device__ U() {} + } assume, oldval, newval; + + oldval.t = *dest; + + do { + assume.i = oldval.i; + newval.t = assume.t + val; + oldval.i = atomic_compare_exchange( + reinterpret_cast(dest), assume.i, + newval.i); + } while (assume.i != oldval.i); + + return oldval.t; +} + +__inline__ __device__ char atomic_fetch_add(volatile char *dest, + const char &val) { + unsigned int oldval, newval, assume; + oldval = *reinterpret_cast(&dest); + + do { + assume = oldval; + newval = assume & 0x7fffff00 + ((assume & 0xff) + val) & 0xff; + oldval = + atomicCAS(reinterpret_cast(const_cast(dest)), + assume, newval); + } while (assume != oldval); + + return oldval; +} + +__inline__ __device__ short atomic_fetch_add(volatile short *dest, + const short &val) { + unsigned int oldval, newval, assume; + oldval = *reinterpret_cast(&dest); + + do { + assume = oldval; + newval = assume & 0x7fff0000 + ((assume & 0xffff) + val) & 0xffff; + oldval = + atomicCAS(reinterpret_cast(const_cast(dest)), + assume, newval); + } while (assume != oldval); + + return oldval; +} + +__inline__ __device__ long long atomic_fetch_add(volatile long long *dest, + const long long &val) { + return atomicAdd( + reinterpret_cast(const_cast(dest)), + val); +} + +template +__inline__ __device__ T +atomic_fetch_add(volatile T *dest, + typename std::enable_if::type val) { + // FIXME_HIP + Kokkos::abort("atomic_fetch_add not implemented for large types.\n"); + T return_val; + int done = 0; + unsigned int active = __ballot(1); + unsigned int done_active = 0; + while (active != done_active) { + if (!done) { + // if(Kokkos::Impl::lock_address_hip_space((void *)dest)) + { + return_val = *dest; + *dest = return_val + val; + // Kokkos::Impl::unlock_address_hip_space((void *)dest); + done = 1; + } + } + done_active = __ballot(done); + } + return return_val; +} + +// atmic_fetch_sub ------------------------------------------------------------- + +__inline__ __device__ int atomic_fetch_sub(volatile int *dest, int const &val) { + return atomicSub(const_cast(dest), val); +} + +__inline__ __device__ unsigned int atomic_fetch_sub(volatile unsigned int *dest, + unsigned int const &val) { + return atomicSub(const_cast(dest), val); +} + +__inline__ __device__ unsigned long long atomic_fetch_sub( + unsigned long long *dest, int64_t const &val) { + return atomicAdd(reinterpret_cast(dest), + -reinterpret_cast(val)); +} + +__inline__ __device__ char atomic_fetch_sub(volatile char *dest, + const char &val) { + unsigned int oldval, newval, assume; + oldval = *reinterpret_cast(dest); + + do { + assume = oldval; + newval = assume & 0x7fffff00 + ((assume & 0xff) - val) & 0xff; + oldval = + atomicCAS(reinterpret_cast(const_cast(dest)), + assume, newval); + } while (assume != oldval); + + return oldval; +} + +__inline__ __device__ short atomic_fetch_sub(volatile short *dest, + const short &val) { + unsigned int oldval, newval, assume; + oldval = *reinterpret_cast(dest); + + do { + assume = oldval; + newval = assume & 0x7fff0000 + ((assume & 0xffff) - val) & 0xffff; + oldval = + atomicCAS(reinterpret_cast(const_cast(dest)), + assume, newval); + } while (assume != oldval); + + return oldval; +} + +__inline__ __device__ long long atomic_fetch_sub(volatile long long *dest, + const long long &val) { + return static_cast(atomicAdd( + reinterpret_cast(const_cast(dest)), + -reinterpret_cast(val))); +} + +template +__inline__ __device__ T atomic_fetch_sub( + volatile T *dest, + typename std::enable_if::type val) { + // FIXME_HIP UB + union U { + int i; + T t; + __inline__ __device__ U() {} + } assume, oldval, newval; + + oldval.t = *dest; + + do { + assume.i = oldval.i; + newval.t = assume.t - val; + oldval.i = atomic_compare_exchange(reinterpret_cast(dest), + assume.i, newval.i); + } while (assume.i != oldval.i); + + return oldval.t; +} + +template +inline __device__ T atomic_fetch_sub( + volatile T *const dest, + typename std::enable_if::type + val) { + // FIXME_HIP UB + union U { + unsigned long long i; + T t; + __inline__ __device__ U() {} + } assume, oldval, newval; + + oldval.t = *dest; + + do { + assume.i = oldval.i; + newval.t = assume.t - val; + oldval.i = atomic_compare_exchange( + reinterpret_cast(dest), assume.i, + newval.i); + } while (assume.i != oldval.i); + + return oldval.t; +} + +template +__inline__ __device__ T atomic_fetch_sub( + volatile T *dest, + typename std::enable_if::type val) { + unsigned int oldval, newval, assume; + oldval = *reinterpret_cast(dest); + + do { + assume = oldval; + newval = assume & 0x7fffff00 + ((assume & 0xff) - val) & 0xff; + oldval = atomicCAS(reinterpret_cast(dest), assume, newval); + } while (assume != oldval); + + return reinterpret_cast(oldval) & 0xff; +} + +template +__inline__ __device__ T atomic_fetch_sub( + volatile T *dest, + typename std::enable_if::type val) { + unsigned int oldval, newval, assume; + oldval = *reinterpret_cast(dest); + + do { + assume = oldval; + newval = assume & 0x7fff0000 + ((assume & 0xffff) - val) & 0xffff; + oldval = atomicCAS(reinterpret_cast(dest), assume, newval); + } while (assume != oldval); + + return reinterpret_cast(oldval) & 0xffff; +} + +template +__inline__ __device__ T +atomic_fetch_sub(volatile T *const dest, + typename std::enable_if::type &val) { + // FIXME_HIP + Kokkos::abort("atomic_fetch_sub not implemented for large types.\n"); + T return_val; + int done = 0; + unsigned int active = __ballot(1); + unsigned int done_active = 0; + while (active != done_active) { + if (!done) { + /*if (Impl::lock_address_hip_space((void*)dest)) */ + { + return_val = *dest; + *dest = return_val - val; + // Impl::unlock_address_hip_space((void*)dest); + done = 1; + } + } + done_active = __ballot(done); + } + return return_val; +} + +// atomic_fetch_or ------------------------------------------------------------- + +__inline__ __device__ int atomic_fetch_or(volatile int *const dest, + int const val) { + return atomicOr(const_cast(dest), val); +} + +__inline__ __device__ unsigned int atomic_fetch_or( + volatile unsigned int *const dest, unsigned int const val) { + return atomicOr(const_cast(dest), val); +} + +__inline__ __device__ unsigned long long int atomic_fetch_or( + volatile unsigned long long int *const dest, + unsigned long long int const val) { + return atomicOr(const_cast(dest), val); +} + +// atomic_fetch_and ------------------------------------------------------------ + +__inline__ __device__ int atomic_fetch_and(volatile int *const dest, + int const val) { + return atomicAnd(const_cast(dest), val); +} + +__inline__ __device__ unsigned int atomic_fetch_and( + volatile unsigned int *const dest, unsigned int const val) { + return atomicAnd(const_cast(dest), val); +} + +__inline__ __device__ unsigned long long int atomic_fetch_and( + volatile unsigned long long int *const dest, + unsigned long long int const val) { + return atomicAnd(const_cast(dest), val); +} +} // namespace Kokkos +#endif + +#endif diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_BlockSize_Deduction.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_BlockSize_Deduction.hpp new file mode 100644 index 0000000000..8799d359ff --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_BlockSize_Deduction.hpp @@ -0,0 +1,339 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HIP_BLOCKSIZE_DEDUCTION_HPP +#define KOKKOS_HIP_BLOCKSIZE_DEDUCTION_HPP + +#include + +#if defined(__HIPCC__) + +#include +#include + +namespace Kokkos { +namespace Experimental { +namespace Impl { +template +struct HIPGetMaxBlockSize; + +template +int hip_get_max_block_size(typename DriverType::functor_type const &f, + size_t const vector_length, + size_t const shmem_extra_block, + size_t const shmem_extra_thread) { + return HIPGetMaxBlockSize::get_block_size( + f, vector_length, shmem_extra_block, shmem_extra_thread); +} + +template +int hip_get_max_block_size(const HIPInternal * /*hip_instance*/, + const hipFuncAttributes &attr, + const FunctorType & /*f*/, + const size_t /*vector_length*/, + const size_t /*shmem_block*/, + const size_t /*shmem_thread*/) { + // FIXME_HIP find a better algorithm. Be aware that + // maxThreadsPerMultiProcessor, regsPerBlock, and l2CacheSize are bugged and + // always return zero + // https://github.com/ROCm-Developer-Tools/HIP/blob/6c5fa32815650cc20a4f783d09b013610348a4d5/include/hip/hcc_detail/hip_runtime_api.h#L438-L440 + // and we don't have access to the same information than we do for CUDA + + int const max_threads_per_block_mi60 = 1024; + int const max_threads_per_block = LaunchBounds::maxTperB == 0 + ? max_threads_per_block_mi60 + : LaunchBounds::maxTperB; + return std::min(attr.maxThreadsPerBlock, max_threads_per_block); +} + +template +struct HIPGetMaxBlockSize, true> { + static int get_block_size(typename DriverType::functor_type const &f, + size_t const vector_length, + size_t const shmem_extra_block, + size_t const shmem_extra_thread) { + unsigned int numBlocks = 0; + int blockSize = 1024; + int sharedmem = + shmem_extra_block + shmem_extra_thread * (blockSize / vector_length) + + ::Kokkos::Impl::FunctorTeamShmemSize< + typename DriverType::functor_type>::value(f, blockSize / + vector_length); + hipOccupancyMaxActiveBlocksPerMultiprocessor( + &numBlocks, hip_parallel_launch_constant_memory, blockSize, + sharedmem); + + if (numBlocks > 0) return blockSize; + while (blockSize > HIPTraits::WarpSize && numBlocks == 0) { + blockSize /= 2; + sharedmem = + shmem_extra_block + shmem_extra_thread * (blockSize / vector_length) + + ::Kokkos::Impl::FunctorTeamShmemSize< + typename DriverType::functor_type>::value(f, blockSize / + vector_length); + + hipOccupancyMaxActiveBlocksPerMultiprocessor( + &numBlocks, hip_parallel_launch_constant_memory, + blockSize, sharedmem); + } + int blockSizeUpperBound = blockSize * 2; + while (blockSize < blockSizeUpperBound && numBlocks > 0) { + blockSize += HIPTraits::WarpSize; + sharedmem = + shmem_extra_block + shmem_extra_thread * (blockSize / vector_length) + + ::Kokkos::Impl::FunctorTeamShmemSize< + typename DriverType::functor_type>::value(f, blockSize / + vector_length); + + hipOccupancyMaxActiveBlocksPerMultiprocessor( + &numBlocks, hip_parallel_launch_constant_memory, + blockSize, sharedmem); + } + return blockSize - HIPTraits::WarpSize; + } +}; + +template +struct HIPGetOptBlockSize; + +template +int hip_get_opt_block_size(typename DriverType::functor_type const &f, + size_t const vector_length, + size_t const shmem_extra_block, + size_t const shmem_extra_thread) { + return HIPGetOptBlockSize< + DriverType, LaunchBounds, + (HIPTraits::ConstantMemoryUseThreshold < + sizeof(DriverType))>::get_block_size(f, vector_length, shmem_extra_block, + shmem_extra_thread); +} + +template +int hip_get_opt_block_size(HIPInternal const * /*hip_instance*/, + hipFuncAttributes const &attr, + FunctorType const & /*f*/, + size_t const /*vector_length*/, + size_t const /*shmem_block*/, + size_t const /*shmem_thread*/) { + // FIXME_HIP find a better algorithm. Be aware that + // maxThreadsPerMultiProcessor, regsPerBlock, and l2CacheSize are bugged and + // always return zero + // https://github.com/ROCm-Developer-Tools/HIP/blob/6c5fa32815650cc20a4f783d09b013610348a4d5/include/hip/hcc_detail/hip_runtime_api.h#L438-L440 + // and we don't have access to the same information than we do for CUDA + + int const max_threads_per_block_mi60 = 1024; + int const max_threads_per_block = LaunchBounds::maxTperB == 0 + ? max_threads_per_block_mi60 + : LaunchBounds::maxTperB; + return std::min(attr.maxThreadsPerBlock, max_threads_per_block); +} + +// FIXME_HIP the code is identical to the false struct except for +// hip_parallel_launch_constant_memory +template +struct HIPGetOptBlockSize, true> { + static int get_block_size(typename DriverType::functor_type const &f, + size_t const vector_length, + size_t const shmem_extra_block, + size_t const shmem_extra_thread) { + int blockSize = HIPTraits::WarpSize / 2; + int numBlocks; + int sharedmem; + int maxOccupancy = 0; + int bestBlockSize = 0; + + while (blockSize < 1024) { + blockSize *= 2; + + // calculate the occupancy with that optBlockSize and check whether its + // larger than the largest one found so far + sharedmem = + shmem_extra_block + shmem_extra_thread * (blockSize / vector_length) + + ::Kokkos::Impl::FunctorTeamShmemSize< + typename DriverType::functor_type>::value(f, blockSize / + vector_length); + hipOccupancyMaxActiveBlocksPerMultiprocessor( + &numBlocks, hip_parallel_launch_constant_memory, + blockSize, sharedmem); + if (maxOccupancy < numBlocks * blockSize) { + maxOccupancy = numBlocks * blockSize; + bestBlockSize = blockSize; + } + } + return bestBlockSize; + } +}; + +template +struct HIPGetOptBlockSize, false> { + static int get_block_size(const typename DriverType::functor_type &f, + const size_t vector_length, + const size_t shmem_extra_block, + const size_t shmem_extra_thread) { + int blockSize = HIPTraits::WarpSize / 2; + int numBlocks; + int sharedmem; + int maxOccupancy = 0; + int bestBlockSize = 0; + + while (blockSize < 1024) { + blockSize *= 2; + sharedmem = + shmem_extra_block + shmem_extra_thread * (blockSize / vector_length) + + ::Kokkos::Impl::FunctorTeamShmemSize< + typename DriverType::functor_type>::value(f, blockSize / + vector_length); + + hipOccupancyMaxActiveBlocksPerMultiprocessor( + &numBlocks, hip_parallel_launch_local_memory, blockSize, + sharedmem); + + if (maxOccupancy < numBlocks * blockSize) { + maxOccupancy = numBlocks * blockSize; + bestBlockSize = blockSize; + } + } + return bestBlockSize; + } +}; + +// FIXME_HIP the code is identical to the false struct except for +// hip_parallel_launch_constant_memory +template +struct HIPGetOptBlockSize< + DriverType, Kokkos::LaunchBounds, + true> { + static int get_block_size(const typename DriverType::functor_type &f, + const size_t vector_length, + const size_t shmem_extra_block, + const size_t shmem_extra_thread) { + int blockSize = HIPTraits::WarpSize / 2; + int numBlocks; + int sharedmem; + int maxOccupancy = 0; + int bestBlockSize = 0; + int max_threads_per_block = + std::min(MaxThreadsPerBlock, + hip_internal_maximum_warp_count() * HIPTraits::WarpSize); + + while (blockSize < max_threads_per_block) { + blockSize *= 2; + + // calculate the occupancy with that optBlockSize and check whether its + // larger than the largest one found so far + sharedmem = + shmem_extra_block + shmem_extra_thread * (blockSize / vector_length) + + ::Kokkos::Impl::FunctorTeamShmemSize< + typename DriverType::functor_type>::value(f, blockSize / + vector_length); + hipOccupancyMaxActiveBlocksPerMultiprocessor( + &numBlocks, + hip_parallel_launch_constant_memory, + blockSize, sharedmem); + if (numBlocks >= static_cast(MinBlocksPerSM) && + blockSize <= static_cast(MaxThreadsPerBlock)) { + if (maxOccupancy < numBlocks * blockSize) { + maxOccupancy = numBlocks * blockSize; + bestBlockSize = blockSize; + } + } + } + if (maxOccupancy > 0) return bestBlockSize; + return -1; + } +}; + +template +struct HIPGetOptBlockSize< + DriverType, Kokkos::LaunchBounds, + false> { + static int get_block_size(const typename DriverType::functor_type &f, + const size_t vector_length, + const size_t shmem_extra_block, + const size_t shmem_extra_thread) { + int blockSize = HIPTraits::WarpSize / 2; + int numBlocks; + int sharedmem; + int maxOccupancy = 0; + int bestBlockSize = 0; + int max_threads_per_block = + std::min(MaxThreadsPerBlock, + hip_internal_maximum_warp_count() * HIPTraits::WarpSize); + + while (blockSize < max_threads_per_block) { + blockSize *= 2; + sharedmem = + shmem_extra_block + shmem_extra_thread * (blockSize / vector_length) + + ::Kokkos::Impl::FunctorTeamShmemSize< + typename DriverType::functor_type>::value(f, blockSize / + vector_length); + + hipOccupancyMaxActiveBlocksPerMultiprocessor( + &numBlocks, + hip_parallel_launch_local_memory, + blockSize, sharedmem); + if (numBlocks >= int(MinBlocksPerSM) && + blockSize <= int(MaxThreadsPerBlock)) { + if (maxOccupancy < numBlocks * blockSize) { + maxOccupancy = numBlocks * blockSize; + bestBlockSize = blockSize; + } + } + } + if (maxOccupancy > 0) return bestBlockSize; + return -1; + } +}; + +} // namespace Impl +} // namespace Experimental +} // namespace Kokkos + +#endif + +#endif diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_ViewAPI_b.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Error.hpp similarity index 50% rename from lib/kokkos/core/unit_test/qthreads/TestQthreads_ViewAPI_b.cpp rename to lib/kokkos/core/src/HIP/Kokkos_HIP_Error.hpp index b37937369a..2abded0e99 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_ViewAPI_b.cpp +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Error.hpp @@ -42,91 +42,69 @@ //@HEADER */ -#include +#ifndef KOKKOS_HIP_ERROR_HPP +#define KOKKOS_HIP_ERROR_HPP -namespace Test { +#include +#include -TEST_F(qthreads, impl_shared_alloc) { -#if 0 - test_shared_alloc< Kokkos::HostSpace, Kokkos::Qthreads >(); -#endif -} - -TEST_F(qthreads, impl_view_mapping_b) { -#if 0 - test_view_mapping_subview< Kokkos::Qthreads >(); - TestViewMappingAtomic< Kokkos::Qthreads >::run(); -#endif -} +#include -TEST_F(qthreads, view_api) { -#if 0 - TestViewAPI< double, Kokkos::Qthreads >(); -#endif -} +#include -TEST_F(qthreads, view_nested_view) { -#if 0 - ::Test::view_nested_view< Kokkos::Qthreads >(); -#endif -} +namespace Kokkos { +namespace Impl { -TEST_F(qthreads, view_remap) { -#if 0 - enum { N0 = 3, N1 = 2, N2 = 8, N3 = 9 }; +void hip_internal_error_throw(hipError_t e, const char* name, + const char* file = NULL, const int line = 0); - typedef Kokkos::View< double*[N1][N2][N3], - Kokkos::LayoutRight, - Kokkos::Qthreads > output_type; +inline void hip_internal_safe_call(hipError_t e, const char* name, + const char* file = NULL, + const int line = 0) { + if (hipSuccess != e) { + hip_internal_error_throw(e, name, file, line); + } +} - typedef Kokkos::View< int**[N2][N3], - Kokkos::LayoutLeft, - Kokkos::Qthreads > input_type; +} // namespace Impl +} // namespace Kokkos - typedef Kokkos::View< int*[N0][N2][N3], - Kokkos::LayoutLeft, - Kokkos::Qthreads > diff_type; +#define HIP_SAFE_CALL(call) \ + Kokkos::Impl::hip_internal_safe_call(call, #call, __FILE__, __LINE__) - output_type output( "output", N0 ); - input_type input ( "input", N0, N1 ); - diff_type diff ( "diff", N0 ); +namespace Kokkos { +namespace Experimental { - int value = 0; +class HIPRawMemoryAllocationFailure : public RawMemoryAllocationFailure { + private: + hipError_t m_error_code = hipSuccess; - for ( size_t i3 = 0; i3 < N3; ++i3 ) - for ( size_t i2 = 0; i2 < N2; ++i2 ) - for ( size_t i1 = 0; i1 < N1; ++i1 ) - for ( size_t i0 = 0; i0 < N0; ++i0 ) - { - input( i0, i1, i2, i3 ) = ++value; + static FailureMode get_failure_mode(hipError_t error_code) { + switch (error_code) { + case hipErrorMemoryAllocation: return FailureMode::OutOfMemoryError; + case hipErrorInvalidValue: return FailureMode::InvalidAllocationSize; + default: return FailureMode::Unknown; + } } - // Kokkos::deep_copy( diff, input ); // Throw with incompatible shape. - Kokkos::deep_copy( output, input ); - - value = 0; - - for ( size_t i3 = 0; i3 < N3; ++i3 ) - for ( size_t i2 = 0; i2 < N2; ++i2 ) - for ( size_t i1 = 0; i1 < N1; ++i1 ) - for ( size_t i0 = 0; i0 < N0; ++i0 ) - { - ++value; - ASSERT_EQ( value, ( (int) output( i0, i1, i2, i3 ) ) ); + public: + HIPRawMemoryAllocationFailure(size_t arg_attempted_size, + hipError_t arg_error_code, + AllocationMechanism arg_mechanism) noexcept + : RawMemoryAllocationFailure( + arg_attempted_size, /* HIPSpace doesn't handle alignment? */ 1, + get_failure_mode(arg_error_code), arg_mechanism), + m_error_code(arg_error_code) {} + + void append_additional_error_information(std::ostream& o) const override { + if (m_error_code != hipSuccess) { + o << " The HIP allocation returned the error code \"\"" + << hipGetErrorName(m_error_code) << "\"."; + } } -#endif -} +}; -TEST_F(qthreads, view_aggregate) { -#if 0 - TestViewAggregate< Kokkos::Qthreads >(); -#endif -} +} // namespace Experimental +} // namespace Kokkos -TEST_F(qthreads, template_meta_functions) { -#if 0 - TestTemplateMetaFunctions< int, Kokkos::Qthreads >(); #endif -} - -} // namespace Test diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp new file mode 100644 index 0000000000..1dcba0ff3e --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp @@ -0,0 +1,373 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +/*--------------------------------------------------------------------------*/ +/* Kokkos interfaces */ + +#include + +#include +#include +#include +#include + +/*--------------------------------------------------------------------------*/ +/* Standard 'C' libraries */ +#include + +/* Standard 'C++' libraries */ +#include +#include +#include +#include + +namespace Kokkos { +namespace Experimental { +namespace { +class HIPInternalDevices { + public: + enum { MAXIMUM_DEVICE_COUNT = 64 }; + struct hipDeviceProp_t m_hipProp[MAXIMUM_DEVICE_COUNT]; + int m_hipDevCount; + + HIPInternalDevices(); + + static HIPInternalDevices const &singleton(); +}; + +HIPInternalDevices::HIPInternalDevices() { + HIP_SAFE_CALL(hipGetDeviceCount(&m_hipDevCount)); + + if (m_hipDevCount > MAXIMUM_DEVICE_COUNT) { + Kokkos::abort( + "Sorry, you have more GPUs per node than we thought anybody would ever " + "have. Please report this to github.com/kokkos/kokkos."); + } + for (int i = 0; i < m_hipDevCount; ++i) { + HIP_SAFE_CALL(hipGetDeviceProperties(m_hipProp + i, i)); + } +} + +const HIPInternalDevices &HIPInternalDevices::singleton() { + static HIPInternalDevices self; + return self; +} +} // namespace + +namespace Impl { + +int HIPInternal::was_initialized = 0; +int HIPInternal::was_finalized = 0; +//---------------------------------------------------------------------------- + +void HIPInternal::print_configuration(std::ostream & /*s*/) const { + // FIXME_HIP + Kokkos::abort("print_configuration not implemented!\n"); + /*const HIPInternalDevices & dev_info = HIPInternalDevices::singleton(); + +#if defined( KOKKOS_ENABLE_HIP ) + s << "macro KOKKOS_ENABLE_HIP : defined" << std::endl ; +#endif +#if defined( __hcc_version__ ) + s << "macro __hcc_version__ = " << __hcc_version__ + << std::endl ; +#endif + + for ( int i = 0 ; i < dev_info.m_hipDevCount ; ++i ) { + s << "Kokkos::Experimental::HIP[ " << i << " ] " + << dev_info.m_hipProp[i].name + << " version " << (dev_info.m_hipProp[i].major) << "." << +dev_info.m_hipProp[i].minor + << ", Total Global Memory: " << +human_memory_size(dev_info.m_hipProp[i].totalGlobalMem) + << ", Shared Memory per Wavefront: " << +human_memory_size(dev_info.m_hipProp[i].sharedMemPerWavefront); if ( m_hipDev == +i ) s << " : Selected" ; s << std::endl ; + }*/ +} + +//---------------------------------------------------------------------------- + +HIPInternal::~HIPInternal() { + if (m_scratchSpace || m_scratchFlags) { + std::cerr << "Kokkos::Experimental::HIP ERROR: Failed to call " + "Kokkos::Experimental::HIP::finalize()" + << std::endl; + std::cerr.flush(); + } + + m_hipDev = -1; + m_hipArch = -1; + m_multiProcCount = 0; + m_maxWarpCount = 0; + m_maxSharedWords = 0; + m_maxShmemPerBlock = 0; + m_scratchSpaceCount = 0; + m_scratchFlagsCount = 0; + m_scratchSpace = 0; + m_scratchFlags = 0; +} + +int HIPInternal::verify_is_initialized(const char *const label) const { + if (m_hipDev < 0) { + std::cerr << "Kokkos::Experimental::HIP::" << label + << " : ERROR device not initialized" << std::endl; + } + return 0 <= m_hipDev; +} + +HIPInternal &HIPInternal::singleton() { + static HIPInternal *self = nullptr; + if (!self) { + self = new HIPInternal(); + } + return *self; +} + +void HIPInternal::initialize(int hip_device_id) { + if (was_finalized) + Kokkos::abort("Calling HIP::initialize after HIP::finalize is illegal\n"); + + if (is_initialized()) return; + + enum { WordSize = sizeof(size_type) }; + + if (!HostSpace::execution_space::impl_is_initialized()) { + const std::string msg( + "HIP::initialize ERROR : HostSpace::execution_space " + "is not initialized"); + Kokkos::Impl::throw_runtime_exception(msg); + } + + const HIPInternalDevices &dev_info = HIPInternalDevices::singleton(); + + const bool ok_init = 0 == m_scratchSpace || 0 == m_scratchFlags; + + // Need at least a GPU device + const bool ok_id = + 0 <= hip_device_id && hip_device_id < dev_info.m_hipDevCount; + + if (ok_init && ok_id) { + const struct hipDeviceProp_t &hipProp = dev_info.m_hipProp[hip_device_id]; + + m_hipDev = hip_device_id; + + hipSetDevice(m_hipDev); + + // FIXME_HIP for now always uses default stream + m_stream = 0; + + // number of multiprocessors + m_multiProcCount = hipProp.multiProcessorCount; + + //---------------------------------- + // Maximum number of warps, + // at most one warp per thread in a warp for reduction. + m_maxWarpCount = hipProp.maxThreadsPerBlock / Impl::HIPTraits::WarpSize; + if (HIPTraits::WarpSize < m_maxWarpCount) { + m_maxWarpCount = Impl::HIPTraits::WarpSize; + } + m_maxSharedWords = hipProp.sharedMemPerBlock / WordSize; + + //---------------------------------- + // Maximum number of blocks + m_maxBlock = hipProp.maxGridSize[0]; + + m_shmemPerSM = hipProp.maxSharedMemoryPerMultiProcessor; + m_maxShmemPerBlock = hipProp.sharedMemPerBlock; + m_maxThreadsPerSM = hipProp.maxThreadsPerMultiProcessor; + m_maxThreadsPerBlock = hipProp.maxThreadsPerBlock; + + //---------------------------------- + // Multiblock reduction uses scratch flags for counters + // and scratch space for partial reduction values. + // Allocate some initial space. This will grow as needed. + { + const unsigned reduce_block_count = + m_maxWarpCount * Impl::HIPTraits::WarpSize; + + (void)scratch_flags(reduce_block_count * 2 * sizeof(size_type)); + (void)scratch_space(reduce_block_count * 16 * sizeof(size_type)); + } + //---------------------------------- + } else { + std::ostringstream msg; + msg << "Kokkos::Experimental::HIP::initialize(" << hip_device_id + << ") FAILED"; + + if (!ok_init) { + msg << " : Already initialized"; + } + if (!ok_id) { + msg << " : Device identifier out of range " + << "[0.." << dev_info.m_hipDevCount - 1 << "]"; + } + Kokkos::Impl::throw_runtime_exception(msg.str()); + } + + // Init the array for used for arbitrarily sized atomics + // FIXME_HIP uncomment this when global variable works + // if (m_stream == 0) ::Kokkos::Impl::initialize_host_hip_lock_arrays(); +} + +//---------------------------------------------------------------------------- + +typedef Kokkos::Experimental::HIP::size_type + ScratchGrain[Impl::HIPTraits::WarpSize]; +enum { sizeScratchGrain = sizeof(ScratchGrain) }; + +Kokkos::Experimental::HIP::size_type *HIPInternal::scratch_space( + const Kokkos::Experimental::HIP::size_type size) { + if (verify_is_initialized("scratch_space") && + m_scratchSpaceCount * sizeScratchGrain < size) { + m_scratchSpaceCount = (size + sizeScratchGrain - 1) / sizeScratchGrain; + + typedef Kokkos::Impl::SharedAllocationRecord + Record; + + static Record *const r = Record::allocate( + Kokkos::Experimental::HIPSpace(), "InternalScratchSpace", + (sizeScratchGrain * m_scratchSpaceCount)); + + Record::increment(r); + + m_scratchSpace = reinterpret_cast(r->data()); + } + + return m_scratchSpace; +} + +Kokkos::Experimental::HIP::size_type *HIPInternal::scratch_flags( + const Kokkos::Experimental::HIP::size_type size) { + if (verify_is_initialized("scratch_flags") && + m_scratchFlagsCount * sizeScratchGrain < size) { + m_scratchFlagsCount = (size + sizeScratchGrain - 1) / sizeScratchGrain; + + typedef Kokkos::Impl::SharedAllocationRecord + Record; + + Record *const r = Record::allocate( + Kokkos::Experimental::HIPSpace(), "InternalScratchFlags", + (sizeScratchGrain * m_scratchFlagsCount)); + + Record::increment(r); + + m_scratchFlags = reinterpret_cast(r->data()); + + hipMemset(m_scratchFlags, 0, m_scratchFlagsCount * sizeScratchGrain); + } + + return m_scratchFlags; +} + +//---------------------------------------------------------------------------- + +void HIPInternal::finalize() { + HIP().fence(); + was_finalized = 1; + if (0 != m_scratchSpace || 0 != m_scratchFlags) { + typedef Kokkos::Impl::SharedAllocationRecord + RecordHIP; + + RecordHIP::decrement(RecordHIP::get_record(m_scratchFlags)); + RecordHIP::decrement(RecordHIP::get_record(m_scratchSpace)); + + m_hipDev = -1; + m_hipArch = -1; + m_multiProcCount = 0; + m_maxWarpCount = 0; + m_maxBlock = 0; + m_maxSharedWords = 0; + m_maxShmemPerBlock = 0; + m_scratchSpaceCount = 0; + m_scratchFlagsCount = 0; + m_scratchSpace = 0; + m_scratchFlags = 0; + } +} + +//---------------------------------------------------------------------------- + +Kokkos::Experimental::HIP::size_type hip_internal_maximum_warp_count() { + return HIPInternal::singleton().m_maxWarpCount; +} + +Kokkos::Experimental::HIP::size_type hip_internal_maximum_grid_count() { + return HIPInternal::singleton().m_maxBlock; +} + +Kokkos::Experimental::HIP::size_type *hip_internal_scratch_space( + const Kokkos::Experimental::HIP::size_type size) { + return HIPInternal::singleton().scratch_space(size); +} + +Kokkos::Experimental::HIP::size_type *hip_internal_scratch_flags( + const Kokkos::Experimental::HIP::size_type size) { + return HIPInternal::singleton().scratch_flags(size); +} + +} // namespace Impl +} // namespace Experimental +} // namespace Kokkos + +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { +void hip_device_synchronize() { HIP_SAFE_CALL(hipDeviceSynchronize()); } + +void hip_internal_error_throw(hipError_t e, const char *name, const char *file, + const int line) { + std::ostringstream out; + out << name << " error( " << hipGetErrorName(e) + << "): " << hipGetErrorString(e); + if (file) { + out << " " << file << ":" << line; + } + throw_runtime_exception(out.str()); +} +} // namespace Impl +} // namespace Kokkos diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp new file mode 100644 index 0000000000..c66fb2776f --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp @@ -0,0 +1,141 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +/*--------------------------------------------------------------------------*/ + +#ifndef KOKKOS_HIP_INSTANCE_HPP +#define KOKKOS_HIP_INSTANCE_HPP + +#include + +namespace Kokkos { +namespace Experimental { +namespace Impl { + +struct HIPTraits { + static int constexpr WarpSize = 64; + static int constexpr WarpIndexShift = 6; /* WarpSize == 1 << WarpShift*/ + + static int constexpr ConstantMemoryUsage = 0x008000; /* 32k bytes */ + static int constexpr ConstantMemoryUseThreshold = 0x000200; /* 512 bytes */ +}; + +//---------------------------------------------------------------------------- + +HIP::size_type hip_internal_maximum_warp_count(); +HIP::size_type hip_internal_maximum_grid_count(); + +HIP::size_type *hip_internal_scratch_space(const HIP::size_type size); +HIP::size_type *hip_internal_scratch_flags(const HIP::size_type size); + +//---------------------------------------------------------------------------- + +class HIPInternal { + private: + HIPInternal(const HIPInternal &); + HIPInternal &operator=(const HIPInternal &); + + public: + using size_type = ::Kokkos::Experimental::HIP::size_type; + + int m_hipDev; + int m_hipArch; + unsigned m_multiProcCount; + unsigned m_maxWarpCount; + unsigned m_maxBlock; + unsigned m_maxSharedWords; + int m_shmemPerSM; + int m_maxShmemPerBlock; + int m_maxThreadsPerSM; + int m_maxThreadsPerBlock; + size_type m_scratchSpaceCount; + size_type m_scratchFlagsCount; + size_type *m_scratchSpace; + size_type *m_scratchFlags; + + hipStream_t m_stream; + + static int was_initialized; + static int was_finalized; + + static HIPInternal &singleton(); + + int verify_is_initialized(const char *const label) const; + + int is_initialized() const { + return m_hipDev >= 0; + } // 0 != m_scratchSpace && 0 != m_scratchFlags ; } + + void initialize(int hip_device_id); + void finalize(); + + void print_configuration(std::ostream &) const; + + ~HIPInternal(); + + HIPInternal() + : m_hipDev(-1), + m_hipArch(-1), + m_multiProcCount(0), + m_maxWarpCount(0), + m_maxBlock(0), + m_maxSharedWords(0), + m_shmemPerSM(0), + m_maxShmemPerBlock(0), + m_maxThreadsPerSM(0), + m_maxThreadsPerBlock(0), + m_scratchSpaceCount(0), + m_scratchFlagsCount(0), + m_scratchSpace(0), + m_scratchFlags(0) {} + + size_type *scratch_space(const size_type size); + size_type *scratch_flags(const size_type size); +}; + +} // namespace Impl +} // namespace Experimental +} // namespace Kokkos + +#endif diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.cpp new file mode 100644 index 0000000000..7c8582ef0e --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.cpp @@ -0,0 +1,72 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include +#include + +namespace Kokkos { +namespace Experimental { +namespace Impl { + +void *hip_resize_scratch_space(std::int64_t bytes, bool force_shrink) { + static void *ptr = nullptr; + static std::int64_t current_size = 0; + if (bytes > current_size) { + current_size = bytes; + if (ptr) Kokkos::kokkos_free<::Kokkos::Experimental::HIPSpace>(ptr); + ptr = Kokkos::kokkos_malloc( + "HIPSpace::ScratchMemory", current_size); + } + if ((bytes < current_size) && (force_shrink)) { + current_size = bytes; + Kokkos::kokkos_free<::Kokkos::Experimental::HIPSpace>(ptr); + ptr = Kokkos::kokkos_malloc( + "HIPSpace::ScratchMemory", current_size); + } + return ptr; +} +} // namespace Impl +} // namespace Experimental +} // namespace Kokkos diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp new file mode 100644 index 0000000000..5c19a3e0da --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp @@ -0,0 +1,212 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HIP_KERNEL_LAUNCH_HPP +#define KOKKOS_HIP_KERNEL_LAUNCH_HPP + +#include + +#if defined(__HIPCC__) + +#include +#include +#include + +// FIXME_HIP cannot use global variable on the device with ROCm 2.9 +//__device__ __constant__ unsigned long kokkos_impl_hip_constant_memory_buffer +// [Kokkos::Experimental::Impl::HIPTraits::ConstantMemoryUsage / +// sizeof(unsigned long)]; + +namespace Kokkos { +namespace Experimental { +template +inline __device__ T *kokkos_impl_hip_shared_memory() { + extern __shared__ HIPSpace::size_type sh[]; + return (T *)sh; +} +} // namespace Experimental +} // namespace Kokkos + +namespace Kokkos { +namespace Experimental { +namespace Impl { + +void *hip_resize_scratch_space(std::int64_t bytes, bool force_shrink = false); + +template +__global__ static void hip_parallel_launch_constant_memory() { + __device__ __constant__ unsigned long kokkos_impl_hip_constant_memory_buffer + [Kokkos::Experimental::Impl::HIPTraits::ConstantMemoryUsage / + sizeof(unsigned long)]; + + const DriverType &driver = *(reinterpret_cast( + kokkos_impl_hip_constant_memory_buffer)); + + driver(); +} + +template +__global__ static void hip_parallel_launch_local_memory( + const DriverType driver) { + driver(); +} + +template +__global__ __launch_bounds__( + maxTperB, + minBperSM) static void hip_parallel_launch_local_memory(const DriverType + driver) { + driver(); +} + +enum class HIPLaunchMechanism : unsigned { + Default = 0, + ConstantMemory = 1, + GlobalMemory = 2, + LocalMemory = 4 +}; + +constexpr inline HIPLaunchMechanism operator|(HIPLaunchMechanism p1, + HIPLaunchMechanism p2) { + return static_cast(static_cast(p1) | + static_cast(p2)); +} +constexpr inline HIPLaunchMechanism operator&(HIPLaunchMechanism p1, + HIPLaunchMechanism p2) { + return static_cast(static_cast(p1) & + static_cast(p2)); +} + +template +struct HIPDispatchProperties { + HIPLaunchMechanism launch_mechanism = l; +}; + +template , + HIPLaunchMechanism LaunchMechanism = HIPLaunchMechanism::LocalMemory> +struct HIPParallelLaunch; + +template +struct HIPParallelLaunch< + DriverType, Kokkos::LaunchBounds, + HIPLaunchMechanism::LocalMemory> { + inline HIPParallelLaunch(const DriverType &driver, const dim3 &grid, + const dim3 &block, const int shmem, + const HIPInternal *hip_instance, + const bool /*prefer_shmem*/) { + if ((grid.x != 0) && ((block.x * block.y * block.z) != 0)) { + if (hip_instance->m_maxShmemPerBlock < shmem) { + Kokkos::Impl::throw_runtime_exception( + "HIPParallelLaunch FAILED: shared memory request is too large"); + } + + // Invoke the driver function on the device + printf("%i %i %i | %i %i %i | %i\n", grid.x, grid.y, grid.z, block.x, + block.y, block.z, shmem); + printf("Pre Launch Error: %s\n", hipGetErrorName(hipGetLastError())); + + hipLaunchKernelGGL( + (hip_parallel_launch_local_memory), + grid, block, shmem, hip_instance->m_stream, driver); + + Kokkos::Experimental::HIP().fence(); + printf("Post Launch Error: %s\n", hipGetErrorName(hipGetLastError())); +#if defined(KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK) + HIP_SAFE_CALL(hipGetLastError()); + Kokkos::Experimental::HIP().fence(); +#endif + } + } + + static hipFuncAttributes get_hip_func_attributes() { + hipFuncAttributes attr; + hipFuncGetAttributes( + &attr, hip_parallel_launch_local_memory); + return attr; + } +}; + +template +struct HIPParallelLaunch, + HIPLaunchMechanism::LocalMemory> { + inline HIPParallelLaunch(const DriverType &driver, const dim3 &grid, + const dim3 &block, const int shmem, + const HIPInternal *hip_instance, + const bool /*prefer_shmem*/) { + if ((grid.x != 0) && ((block.x * block.y * block.z) != 0)) { + if (hip_instance->m_maxShmemPerBlock < shmem) { + Kokkos::Impl::throw_runtime_exception(std::string( + "HIPParallelLaunch FAILED: shared memory request is too large")); + } + + // Invoke the driver function on the device + hipLaunchKernelGGL(hip_parallel_launch_local_memory, grid, + block, shmem, hip_instance->m_stream, driver); + + Kokkos::Experimental::HIP().fence(); +#if defined(KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK) + HIP_SAFE_CALL(hipGetLastError()); + Kokkos::Experimental::HIP().fence(); +#endif + } + } + + static hipFuncAttributes get_hip_func_attributes() { + hipFuncAttributes attr; + hipFuncGetAttributes(&attr, + reinterpret_cast( + &hip_parallel_launch_local_memory)); + return attr; + } +}; +} // namespace Impl +} // namespace Experimental +} // namespace Kokkos + +#endif + +#endif diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.cpp new file mode 100644 index 0000000000..0a34ed505b --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.cpp @@ -0,0 +1,118 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +#include +#include +#include + +#include + +#include + +#ifdef KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE +__device__ __constant__ HIPLockArrays g_device_hip_lock_arrays = {nullptr, + nullptr, 0}; +#endif + +namespace Kokkos { + +namespace { + +__global__ void init_lock_array_kernel_atomic() { + unsigned i = hipBlockIdx_x * hipBlockDim_x + hipThreadIdx_x; + if (i < KOKKOS_IMPL_HIP_SPACE_ATOMIC_MASK + 1) { + g_device_hip_lock_arrays.atomic[i] = 0; + } +} + +__global__ void init_lock_array_kernel_threadid(int N) { + unsigned i = hipBlockIdx_x * hipBlockDim_x + hipThreadIdx_x; + if (i < static_cast(N)) { + g_device_hip_lock_arrays.scratch[i] = 0; + } +} + +} // namespace + +namespace Impl { + +HIPLockArrays g_host_hip_lock_arrays = {nullptr, nullptr, 0}; + +void initialize_host_hip_lock_arrays() { + if (g_host_hip_lock_arrays.atomic != nullptr) return; + HIP_SAFE_CALL(hipMalloc( + &g_host_hip_lock_arrays.atomic, + sizeof(std::int32_t) * (KOKKOS_IMPL_HIP_SPACE_ATOMIC_MASK + 1))); + HIP_SAFE_CALL(hipMalloc( + &g_host_hip_lock_arrays.scratch, + sizeof(std::int32_t) * (::Kokkos::Experimental::HIP::concurrency()))); + + g_host_hip_lock_arrays.n = ::Kokkos::Experimental::HIP::concurrency(); + + KOKKOS_COPY_HIP_LOCK_ARRAYS_TO_DEVICE(); + hipLaunchKernelGGL(init_lock_array_kernel_atomic, + (KOKKOS_IMPL_HIP_SPACE_ATOMIC_MASK + 1 + 255) / 256, 256, + 0, 0); + hipLaunchKernelGGL(init_lock_array_kernel_threadid, + (::Kokkos::Experimental::HIP::concurrency() + 255) / 256, + 256, 0, 0, ::Kokkos::Experimental::HIP::concurrency()); +} + +void finalize_host_hip_lock_arrays() { + if (g_host_hip_lock_arrays.atomic == nullptr) return; + hipFree(g_host_hip_lock_arrays.atomic); + g_host_hip_lock_arrays.atomic = nullptr; + hipFree(g_host_hip_lock_arrays.scratch); + g_host_hip_lock_arrays.scratch = nullptr; + g_host_hip_lock_arrays.n = 0; +#ifdef KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE + KOKKOS_COPY_HIP_LOCK_ARRAYS_TO_DEVICE(); +#endif +} + +} // namespace Impl + +} // namespace Kokkos diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.hpp new file mode 100644 index 0000000000..fb6728ea14 --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.hpp @@ -0,0 +1,174 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HIP_LOCKS_HPP +#define KOKKOS_HIP_LOCKS_HPP + +#include + +#include + +#include + +// FIXME_HIP We cannot use global variables defined in a namespace + +struct HIPLockArrays { + std::int32_t* atomic; + std::int32_t* scratch; + std::int32_t n; +}; + +/// \brief This global variable in Host space is the central definition +/// of these arrays. +extern HIPLockArrays g_host_hip_lock_arrays; + +namespace Kokkos { +namespace Impl { + +/// \brief After this call, the g_host_hip_lock_arrays variable has +/// valid, initialized arrays. +/// +/// This call is idempotent. +void initialize_host_hip_lock_arrays(); + +/// \brief After this call, the g_host_hip_lock_arrays variable has +/// all null pointers, and all array memory has been freed. +/// +/// This call is idempotent. +void finalize_host_hip_lock_arrays(); + +} // namespace Impl +} // namespace Kokkos + +#if defined(__HIPCC__) + +/// \brief This global variable in HIP space is what kernels use +/// to get access to the lock arrays. +/// +/// When relocatable device code is enabled, there can be one single +/// instance of this global variable for the entire executable, +/// whose definition will be in Kokkos_HIP_Locks.cpp (and whose declaration +/// here must then be extern). +/// This one instance will be initialized by initialize_host_HIP_lock_arrays +/// and need not be modified afterwards. +/// +/// When relocatable device code is disabled, an instance of this variable +/// will be created in every translation unit that sees this header file. +/// Since the Kokkos_HIP_Locks.cpp translation unit cannot initialize the +/// instances in other translation units, we must update this HIP global +/// variable based on the Host global variable prior to running any kernels +/// that will use it. +/// That is the purpose of the KOKKOS_ENSURE_HIP_LOCK_ARRAYS_ON_DEVICE macro. +__device__ +#ifdef KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE + __constant__ extern +#endif + HIPLockArrays g_device_hip_lock_arrays; + +#define KOKKOS_IMPL_HIP_SPACE_ATOMIC_MASK 0x1FFFF + +namespace Kokkos { +namespace Impl { + +/// \brief Acquire a lock for the address +/// +/// This function tries to acquire the lock for the hash value derived +/// from the provided ptr. If the lock is successfully acquired the +/// function returns true. Otherwise it returns false. +__device__ inline bool lock_address_hip_space(void* ptr) { + auto offset = reinterpret_cast(ptr); + offset = offset >> 2; + offset = offset & KOKKOS_IMPL_HIP_SPACE_ATOMIC_MASK; + return (0 == atomicCAS(&g_device_hip_lock_arrays.atomic[offset], 0, 1)); +} + +/// \brief Release lock for the address +/// +/// This function releases the lock for the hash value derived +/// from the provided ptr. This function should only be called +/// after previously successfully aquiring a lock with +/// lock_address. +__device__ inline void unlock_address_hip_space(void* ptr) { + auto offset = reinterpret_cast(ptr); + offset = offset >> 2; + offset = offset & KOKKOS_IMPL_HIP_SPACE_ATOMIC_MASK; + atomicExch(&g_device_hip_lock_arrays.atomic[offset], 0); +} + +} // namespace Impl +} // namespace Kokkos + +// Make lock_array_copied an explicit translation unit scope thingy +namespace Kokkos { +namespace Impl { +namespace { +static int lock_array_copied = 0; +inline int eliminate_warning_for_lock_array() { return lock_array_copied; } +} // namespace +} // namespace Impl +} // namespace Kokkos + +/* Dan Ibanez: it is critical that this code be a macro, so that it will + capture the right address for g_device_hip_lock_arrays! + putting this in an inline function will NOT do the right thing! */ +#define KOKKOS_COPY_HIP_LOCK_ARRAYS_TO_DEVICE() \ + { \ + if (::Kokkos::Impl::lock_array_copied == 0) { \ + HIP_SAFE_CALL(hipMemcpyToSymbol(HIP_SYMBOL(g_device_hip_lock_arrays), \ + &g_host_hip_lock_arrays, \ + sizeof(HIPLockArrays))); \ + } \ + lock_array_copied = 1; \ + } + +#ifdef KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE +#define KOKKOS_ENSURE_HIP_LOCK_ARRAYS_ON_DEVICE() +#else +#define KOKKOS_ENSURE_HIP_LOCK_ARRAYS_ON_DEVICE() \ + KOKKOS_COPY_HIP_LOCK_ARRAYS_TO_DEVICE() +#endif + +#endif /* defined( __HIPCC__ ) */ + +#endif /* #ifndef KOKKOS_HIP_LOCKS_HPP */ diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Parallel_MDRange.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Parallel_MDRange.hpp new file mode 100644 index 0000000000..7a6161346c --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Parallel_MDRange.hpp @@ -0,0 +1,411 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HIP_PARALLEL_MDRANGE_HPP +#define KOKKOS_HIP_PARALLEL_MDRANGE_HPP + +#include +#include +#include +#include +#include + +namespace Kokkos { +namespace Impl { +// ParallelFor +template +class ParallelFor, + Kokkos::Experimental::HIP> { + public: + using Policy = Kokkos::MDRangePolicy; + + private: + using array_index_type = typename Policy::array_index_type; + using index_type = typename Policy::index_type; + using LaunchBounds = typename Policy::launch_bounds; + + const FunctorType m_functor; + const Policy m_policy; + + ParallelFor() = delete; + ParallelFor& operator=(ParallelFor const&) = delete; + + public: + inline __device__ void operator()(void) const { + Kokkos::Impl::DeviceIterateTile(m_policy, + m_functor) + .exec_range(); + } + + inline void execute() const { + if (m_policy.m_num_tiles == 0) return; + array_index_type const maxblocks = static_cast( + m_policy.space().impl_internal_space_instance()->m_maxBlock); + if (Policy::rank == 2) { + dim3 const block(m_policy.m_tile[0], m_policy.m_tile[1], 1); + dim3 const grid( + std::min((m_policy.m_upper[0] - m_policy.m_lower[0] + block.x - 1) / + block.x, + maxblocks), + std::min((m_policy.m_upper[1] - m_policy.m_lower[1] + block.y - 1) / + block.y, + maxblocks), + 1); + Kokkos::Experimental::Impl::HIPParallelLaunch( + *this, grid, block, 0, + m_policy.space().impl_internal_space_instance(), false); + } else if (Policy::rank == 3) { + dim3 const block(m_policy.m_tile[0], m_policy.m_tile[1], + m_policy.m_tile[2]); + dim3 const grid( + std::min((m_policy.m_upper[0] - m_policy.m_lower[0] + block.x - 1) / + block.x, + maxblocks), + std::min((m_policy.m_upper[1] - m_policy.m_lower[1] + block.y - 1) / + block.y, + maxblocks), + std::min((m_policy.m_upper[2] - m_policy.m_lower[2] + block.z - 1) / + block.z, + maxblocks)); + Kokkos::Experimental::Impl::HIPParallelLaunch( + *this, grid, block, 0, + m_policy.space().impl_internal_space_instance(), false); + } else if (Policy::rank == 4) { + // id0,id1 encoded within hipThreadIdx_x; id2 to hipThreadIdx_y; id3 to + // hipThreadIdx_z + dim3 const block(m_policy.m_tile[0] * m_policy.m_tile[1], + m_policy.m_tile[2], m_policy.m_tile[3]); + dim3 const grid( + std::min(static_cast(m_policy.m_tile_end[0] * + m_policy.m_tile_end[1]), + static_cast(maxblocks)), + std::min((m_policy.m_upper[2] - m_policy.m_lower[2] + block.y - 1) / + block.y, + maxblocks), + std::min((m_policy.m_upper[3] - m_policy.m_lower[3] + block.z - 1) / + block.z, + maxblocks)); + Kokkos::Experimental::Impl::HIPParallelLaunch( + *this, grid, block, 0, + m_policy.space().impl_internal_space_instance(), false); + } else if (Policy::rank == 5) { + // id0,id1 encoded within hipThreadIdx_x; id2,id3 to hipThreadIdx_y; id4 + // to hipThreadIdx_z + dim3 const block(m_policy.m_tile[0] * m_policy.m_tile[1], + m_policy.m_tile[2] * m_policy.m_tile[3], + m_policy.m_tile[4]); + dim3 const grid( + std::min(static_cast(m_policy.m_tile_end[0] * + m_policy.m_tile_end[1]), + static_cast(maxblocks)), + std::min(static_cast(m_policy.m_tile_end[2] * + m_policy.m_tile_end[3]), + static_cast(maxblocks)), + std::min((m_policy.m_upper[4] - m_policy.m_lower[4] + block.z - 1) / + block.z, + maxblocks)); + Kokkos::Experimental::Impl::HIPParallelLaunch( + *this, grid, block, 0, + m_policy.space().impl_internal_space_instance(), false); + } else if (Policy::rank == 6) { + // id0,id1 encoded within hipThreadIdx_x; id2,id3 to hipThreadIdx_y; + // id4,id5 to hipThreadIdx_z + dim3 const block(m_policy.m_tile[0] * m_policy.m_tile[1], + m_policy.m_tile[2] * m_policy.m_tile[3], + m_policy.m_tile[4] * m_policy.m_tile[5]); + dim3 const grid(std::min(static_cast(m_policy.m_tile_end[0] * + m_policy.m_tile_end[1]), + static_cast(maxblocks)), + std::min(static_cast(m_policy.m_tile_end[2] * + m_policy.m_tile_end[3]), + static_cast(maxblocks)), + std::min(static_cast(m_policy.m_tile_end[4] * + m_policy.m_tile_end[5]), + static_cast(maxblocks))); + Kokkos::Experimental::Impl::HIPParallelLaunch( + *this, grid, block, 0, + m_policy.space().impl_internal_space_instance(), false); + } else { + printf("Kokkos::MDRange Error: Exceeded rank bounds with HIP\n"); + Kokkos::abort("Aborting"); + } + + } // end execute + + ParallelFor(FunctorType const& arg_functor, Policy const& arg_policy) + : m_functor(arg_functor), m_policy(arg_policy) {} +}; + +// ParallelReduce +template +class ParallelReduce, ReducerType, + Kokkos::Experimental::HIP> { + public: + using Policy = Kokkos::MDRangePolicy; + + private: + using array_index_type = typename Policy::array_index_type; + using index_type = typename Policy::index_type; + + using WorkTag = typename Policy::work_tag; + using Member = typename Policy::member_type; + using LaunchBounds = typename Policy::launch_bounds; + + using ReducerConditional = + Kokkos::Impl::if_c::value, + FunctorType, ReducerType>; + using ReducerTypeFwd = typename ReducerConditional::type; + using WorkTagFwd = + typename Kokkos::Impl::if_c::value, + WorkTag, void>::type; + + using ValueTraits = + Kokkos::Impl::FunctorValueTraits; + using ValueInit = Kokkos::Impl::FunctorValueInit; + using ValueJoin = Kokkos::Impl::FunctorValueJoin; + + public: + using pointer_type = typename ValueTraits::pointer_type; + using value_type = typename ValueTraits::value_type; + using reference_type = typename ValueTraits::reference_type; + using functor_type = FunctorType; + using size_type = Experimental::HIP::size_type; + + // Algorithmic constraints: blockSize is a power of two AND hipBlockDim_y == + // hipBlockDim_z == 1 + + const FunctorType m_functor; + const Policy m_policy; // used for workrange and nwork + const ReducerType m_reducer; + const pointer_type m_result_ptr; + const bool m_result_ptr_device_accessible; + size_type* m_scratch_space; + size_type* m_scratch_flags; + + using DeviceIteratePattern = typename Kokkos::Impl::Reduce::DeviceIterateTile< + Policy::rank, Policy, FunctorType, WorkTag, reference_type>; + + // Shall we use the shfl based reduction or not (only use it for static sized + // types of more than 128bit + enum { + UseShflReduction = ((sizeof(value_type) > 2 * sizeof(double)) && + (ValueTraits::StaticValueSize != 0)) + }; + // Some crutch to do function overloading + private: + using DummyShflReductionType = double; + using DummySHMEMReductionType = int; + + public: + inline __device__ void exec_range(reference_type update) const { + DeviceIteratePattern(m_policy, m_functor, update).exec_range(); + } + + inline __device__ void operator()(void) const { + const integral_nonzero_constant + word_count(ValueTraits::value_size( + ReducerConditional::select(m_functor, m_reducer)) / + sizeof(size_type)); + + { + reference_type value = ValueInit::init( + ReducerConditional::select(m_functor, m_reducer), + Experimental::kokkos_impl_hip_shared_memory() + + hipThreadIdx_y * word_count.value); + + // Number of blocks is bounded so that the reduction can be limited to two + // passes. Each thread block is given an approximately equal amount of + // work to perform. Accumulate the values for this block. The accumulation + // ordering does not match the final pass, but is arithmatically + // equivalent. + + this->exec_range(value); + } + + // Reduce with final value at hipBlockDim_y - 1 location. + // Problem: non power-of-two blockDim + if (::Kokkos::Impl::hip_single_inter_block_reduce_scan< + false, ReducerTypeFwd, WorkTagFwd>( + ReducerConditional::select(m_functor, m_reducer), hipBlockIdx_x, + hipGridDim_x, + Experimental::kokkos_impl_hip_shared_memory(), + m_scratch_space, m_scratch_flags)) { + // This is the final block with the final result at the final threads' + // location + size_type* const shared = + Experimental::kokkos_impl_hip_shared_memory() + + (hipBlockDim_y - 1) * word_count.value; + size_type* const global = m_result_ptr_device_accessible + ? reinterpret_cast(m_result_ptr) + : m_scratch_space; + + if (hipThreadIdx_y == 0) { + Kokkos::Impl::FunctorFinal::final( + ReducerConditional::select(m_functor, m_reducer), shared); + } + + if (Experimental::Impl::HIPTraits::WarpSize < word_count.value) { + __syncthreads(); + } + + for (unsigned i = hipThreadIdx_y; i < word_count.value; + i += hipBlockDim_y) { + global[i] = shared[i]; + } + } + } + + // Determine block size constrained by shared memory: + // This is copy/paste from Kokkos_HIP_Parallel_Range + inline unsigned local_block_size(const FunctorType& f) { + unsigned n = Experimental::Impl::HIPTraits::WarpSize * 8; + int shmem_size = ::Kokkos::Impl::hip_single_inter_block_reduce_scan_shmem< + false, FunctorType, WorkTag>(f, n); + while ( + (n && + (m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < + shmem_size)) || + (n > static_cast( + ::Kokkos::Experimental::Impl::hip_get_max_block_size< + ParallelReduce, LaunchBounds>(f, 1, shmem_size, 0)))) { + n >>= 1; + shmem_size = ::Kokkos::Impl::hip_single_inter_block_reduce_scan_shmem< + false, FunctorType, WorkTag>(f, n); + } + return n; + } + + inline void execute() { + const int nwork = m_policy.m_num_tiles; + if (nwork) { + int block_size = m_policy.m_prod_tile_dims; + // CONSTRAINT: Algorithm requires block_size >= product of tile dimensions + // Nearest power of two + int exponent_pow_two = std::ceil(std::log2(block_size)); + block_size = std::pow(2, exponent_pow_two); + int suggested_blocksize = local_block_size(m_functor); + + block_size = (block_size > suggested_blocksize) + ? block_size + : suggested_blocksize; // Note: block_size must be less + // than or equal to 512 + + m_scratch_space = + ::Kokkos::Experimental::Impl::hip_internal_scratch_space( + ValueTraits::value_size( + ReducerConditional::select(m_functor, m_reducer)) * + block_size /* block_size == max block_count */); + m_scratch_flags = + ::Kokkos::Experimental::Impl::hip_internal_scratch_flags( + sizeof(size_type)); + + // REQUIRED ( 1 , N , 1 ) + const dim3 block(1, block_size, 1); + // Required grid.x <= block.y + const dim3 grid(std::min(int(block.y), int(nwork)), 1, 1); + + const int shmem = + UseShflReduction + ? 0 + : ::Kokkos::Impl::hip_single_inter_block_reduce_scan_shmem< + false, FunctorType, WorkTag>(m_functor, block.y); + + Kokkos::Experimental::Impl::HIPParallelLaunch( + *this, grid, block, shmem, + m_policy.space().impl_internal_space_instance(), + false); // copy to device and execute + + if (!m_result_ptr_device_accessible) { + Experimental::HIP().fence(); + + if (m_result_ptr) { + const int size = ValueTraits::value_size( + ReducerConditional::select(m_functor, m_reducer)); + DeepCopy(m_result_ptr, + m_scratch_space, size); + } + } + } else { + if (m_result_ptr) { + ValueInit::init(ReducerConditional::select(m_functor, m_reducer), + m_result_ptr); + } + } + } + + template + ParallelReduce(const FunctorType& arg_functor, const Policy& arg_policy, + const ViewType& arg_result, + typename std::enable_if::value, + void*>::type = NULL) + : m_functor(arg_functor), + m_policy(arg_policy), + m_reducer(InvalidType()), + m_result_ptr(arg_result.data()), + m_result_ptr_device_accessible( + MemorySpaceAccess::accessible), + m_scratch_space(0), + m_scratch_flags(0) {} + + ParallelReduce(const FunctorType& arg_functor, const Policy& arg_policy, + const ReducerType& reducer) + : m_functor(arg_functor), + m_policy(arg_policy), + m_reducer(reducer), + m_result_ptr(reducer.view().data()), + m_result_ptr_device_accessible( + MemorySpaceAccess::accessible), + m_scratch_space(0), + m_scratch_flags(0) {} +}; +} // namespace Impl +} // namespace Kokkos + +#endif diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Parallel_Range.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Parallel_Range.hpp new file mode 100644 index 0000000000..a9c44606e4 --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Parallel_Range.hpp @@ -0,0 +1,655 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKO_HIP_PARALLEL_RANGE_HPP +#define KOKKO_HIP_PARALLEL_RANGE_HPP + +#include + +#if defined(__HIPCC__) + +#include +#include +#include + +namespace Kokkos { +namespace Impl { + +template +class ParallelFor, + Kokkos::Experimental::HIP> { + public: + using Policy = Kokkos::RangePolicy; + + private: + using Member = typename Policy::member_type; + using WorkTag = typename Policy::work_tag; + using LaunchBounds = typename Policy::launch_bounds; + + const FunctorType m_functor; + const Policy m_policy; + + ParallelFor() = delete; + ParallelFor& operator=(const ParallelFor&) = delete; + + template + inline __device__ + typename std::enable_if::value>::type + exec_range(const Member i) const { + m_functor(i); + } + + template + inline __device__ + typename std::enable_if::value>::type + exec_range(const Member i) const { + m_functor(TagType(), i); + } + + public: + using functor_type = FunctorType; + + inline __device__ void operator()(void) const { + const Member work_stride = hipBlockDim_y * hipGridDim_x; + const Member work_end = m_policy.end(); + + for (Member iwork = + m_policy.begin() + hipThreadIdx_y + hipBlockDim_y * hipBlockIdx_x; + iwork < work_end; + iwork = iwork < work_end - work_stride ? iwork + work_stride + : work_end) { + this->template exec_range(iwork); + } + } + + inline void execute() const { + const typename Policy::index_type nwork = m_policy.end() - m_policy.begin(); + + const int block_size = 256; // FIXME_HIP Choose block_size better + const dim3 block(1, block_size, 1); + const dim3 grid( + typename Policy::index_type((nwork + block.y - 1) / block.y), 1, 1); + + Kokkos::Experimental::Impl::HIPParallelLaunch( + *this, grid, block, 0, m_policy.space().impl_internal_space_instance(), + false); + } + + ParallelFor(const FunctorType& arg_functor, const Policy& arg_policy) + : m_functor(arg_functor), m_policy(arg_policy) {} +}; + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template +class ParallelReduce, ReducerType, + Kokkos::Experimental::HIP> { + public: + using Policy = Kokkos::RangePolicy; + + private: + using WorkRange = typename Policy::WorkRange; + using WorkTag = typename Policy::work_tag; + using Member = typename Policy::member_type; + using LaunchBounds = typename Policy::launch_bounds; + + using ReducerConditional = + Kokkos::Impl::if_c::value, + FunctorType, ReducerType>; + using ReducerTypeFwd = typename ReducerConditional::type; + using WorkTagFwd = + typename Kokkos::Impl::if_c::value, + WorkTag, void>::type; + + using ValueTraits = + Kokkos::Impl::FunctorValueTraits; + using ValueInit = Kokkos::Impl::FunctorValueInit; + using ValueJoin = Kokkos::Impl::FunctorValueJoin; + + public: + using pointer_type = typename ValueTraits::pointer_type; + using value_type = typename ValueTraits::value_type; + using reference_type = typename ValueTraits::reference_type; + using functor_type = FunctorType; + using size_type = Kokkos::Experimental::HIP::size_type; + using index_type = typename Policy::index_type; + + // Algorithmic constraints: blockSize is a power of two AND hipBlockDim_y == + // hipBlockDim_z == 1 + + const FunctorType m_functor; + const Policy m_policy; + const ReducerType m_reducer; + const pointer_type m_result_ptr; + const bool m_result_ptr_device_accessible; + size_type* m_scratch_space = nullptr; + size_type* m_scratch_flags = nullptr; + + // Shall we use the shfl based reduction or not (only use it for static sized + // types of more than 128bit) + enum { + UseShflReduction = false + }; //((sizeof(value_type)>2*sizeof(double)) && ValueTraits::StaticValueSize) + //}; + // Some crutch to do function overloading + private: + using DummyShflReductionType = double; + using DummySHMEMReductionType = int; + + public: + // Make the exec_range calls call to Reduce::DeviceIterateTile + template + __device__ inline + typename std::enable_if::value>::type + exec_range(const Member& i, reference_type update) const { + m_functor(i, update); + } + + template + __device__ inline + typename std::enable_if::value>::type + exec_range(const Member& i, reference_type update) const { + m_functor(TagType(), i, update); + } + + __device__ inline void operator()() const { + const integral_nonzero_constant + word_count(ValueTraits::value_size( + ReducerConditional::select(m_functor, m_reducer)) / + sizeof(size_type)); + + { + reference_type value = ValueInit::init( + ReducerConditional::select(m_functor, m_reducer), + ::Kokkos::Experimental::kokkos_impl_hip_shared_memory() + + hipThreadIdx_y * word_count.value); + + // Number of blocks is bounded so that the reduction can be limited to two + // passes. Each thread block is given an approximately equal amount of + // work to perform. Accumulate the values for this block. The accumulation + // ordering does not match the final pass, but is arithmetically + // equivalent. + + const WorkRange range(m_policy, hipBlockIdx_x, hipGridDim_x); + + for (Member iwork = range.begin() + hipThreadIdx_y, + iwork_end = range.end(); + iwork < iwork_end; iwork += hipBlockDim_y) { + this->template exec_range(iwork, value); + } + } + + // Reduce with final value at hipBlockDim_y - 1 location. + if (hip_single_inter_block_reduce_scan( + ReducerConditional::select(m_functor, m_reducer), hipBlockIdx_x, + hipGridDim_x, + ::Kokkos::Experimental::kokkos_impl_hip_shared_memory(), + m_scratch_space, m_scratch_flags)) { + // This is the final block with the final result at the final threads' + // location + + size_type* const shared = + ::Kokkos::Experimental::kokkos_impl_hip_shared_memory() + + (hipBlockDim_y - 1) * word_count.value; + size_type* const global = m_result_ptr_device_accessible + ? reinterpret_cast(m_result_ptr) + : m_scratch_space; + + if (hipThreadIdx_y == 0) { + Kokkos::Impl::FunctorFinal::final( + ReducerConditional::select(m_functor, m_reducer), shared); + } + + if (::Kokkos::Experimental::Impl::HIPTraits::WarpSize < + word_count.value) { + __syncthreads(); + } + + for (unsigned i = hipThreadIdx_y; i < word_count.value; + i += hipBlockDim_y) { + global[i] = shared[i]; + } + } + } + + // Determine block size constrained by shared memory: + inline unsigned local_block_size(const FunctorType& f) { + // FIXME_HIP I don't know where 8 comes from + unsigned int n = ::Kokkos::Experimental::Impl::HIPTraits::WarpSize * 8; + int shmem_size = + hip_single_inter_block_reduce_scan_shmem( + f, n); + while ( + (n && + (m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < + shmem_size)) || + (n > static_cast( + Kokkos::Experimental::Impl::hip_get_max_block_size< + ParallelReduce, LaunchBounds>(f, 1, shmem_size, 0)))) { + n >>= 1; + shmem_size = + hip_single_inter_block_reduce_scan_shmem( + f, n); + } + return n; + } + + inline void execute() { + const index_type nwork = m_policy.end() - m_policy.begin(); + if (nwork) { + const int block_size = local_block_size(m_functor); + + m_scratch_space = + ::Kokkos::Experimental::Impl::hip_internal_scratch_space( + ValueTraits::value_size( + ReducerConditional::select(m_functor, m_reducer)) * + block_size /* block_size == max block_count */); + m_scratch_flags = + ::Kokkos::Experimental::Impl::hip_internal_scratch_flags( + sizeof(size_type)); + + // REQUIRED ( 1 , N , 1 ) + const dim3 block(1, block_size, 1); + // Required grid.x <= block.y + const dim3 grid( + std::min(int(block.y), int((nwork + block.y - 1) / block.y)), 1, 1); + + const int shmem = + UseShflReduction + ? 0 + : hip_single_inter_block_reduce_scan_shmem(m_functor, + block.y); + + Kokkos::Experimental::Impl::HIPParallelLaunch( + *this, grid, block, shmem, + m_policy.space().impl_internal_space_instance(), + false); // copy to device and execute + + if (!m_result_ptr_device_accessible) { + ::Kokkos::Experimental::HIP().fence(); + + if (m_result_ptr) { + const int size = ValueTraits::value_size( + ReducerConditional::select(m_functor, m_reducer)); + DeepCopy( + m_result_ptr, m_scratch_space, size); + } + } + } else { + if (m_result_ptr) { + ValueInit::init(ReducerConditional::select(m_functor, m_reducer), + m_result_ptr); + } + } + } + + template + ParallelReduce(const FunctorType& arg_functor, const Policy& arg_policy, + const ViewType& arg_result, + typename std::enable_if::value, + void*>::type = NULL) + : m_functor(arg_functor), + m_policy(arg_policy), + m_reducer(InvalidType()), + m_result_ptr(arg_result.data()), + m_result_ptr_device_accessible( + MemorySpaceAccess::accessible) {} + + ParallelReduce(const FunctorType& arg_functor, const Policy& arg_policy, + const ReducerType& reducer) + : m_functor(arg_functor), + m_policy(arg_policy), + m_reducer(reducer), + m_result_ptr(reducer.view().data()), + m_result_ptr_device_accessible( + MemorySpaceAccess::accessible) {} +}; + +template +class ParallelScanHIPBase { + public: + using Policy = Kokkos::RangePolicy; + + protected: + using Member = typename Policy::member_type; + using WorkTag = typename Policy::work_tag; + using WorkRange = typename Policy::WorkRange; + using LaunchBounds = typename Policy::launch_bounds; + + using ValueTraits = Kokkos::Impl::FunctorValueTraits; + using ValueInit = Kokkos::Impl::FunctorValueInit; + using ValueOps = Kokkos::Impl::FunctorValueOps; + + public: + using pointer_type = typename ValueTraits::pointer_type; + using reference_type = typename ValueTraits::reference_type; + using functor_type = FunctorType; + using size_type = Kokkos::Experimental::HIP::size_type; + using index_type = typename Policy::index_type; + + protected: + // Algorithmic constraints: + // (a) hipBlockDim_y is a power of two + // (b) hipBlockDim_x == hipBlockDim_z == 1 + // (c) hipGridDim_x <= hipBlockDim_y * hipBlockDim_y + // (d) hipGridDim_y == hipGridDim_z == 1 + + const FunctorType m_functor; + const Policy m_policy; + size_type* m_scratch_space = nullptr; + size_type* m_scratch_flags = nullptr; + size_type m_final = false; + int m_grid_x = 0; + + private: + template + __device__ inline + typename std::enable_if::value>::type + exec_range(const Member& i, reference_type update, + const bool final_result) const { + m_functor(i, update, final_result); + } + + template + __device__ inline + typename std::enable_if::value>::type + exec_range(const Member& i, reference_type update, + const bool final_result) const { + m_functor(TagType(), i, update, final_result); + } + + //---------------------------------------- + + __device__ inline void initial(void) const { + const integral_nonzero_constant + word_count(ValueTraits::value_size(m_functor) / sizeof(size_type)); + + size_type* const shared_value = + Kokkos::Experimental::kokkos_impl_hip_shared_memory() + + word_count.value * hipThreadIdx_y; + + ValueInit::init(m_functor, shared_value); + + // Number of blocks is bounded so that the reduction can be limited to two + // passes. Each thread block is given an approximately equal amount of work + // to perform. Accumulate the values for this block. The accumulation + // ordering does not match the final pass, but is arithmetically equivalent. + + const WorkRange range(m_policy, hipBlockIdx_x, hipGridDim_x); + + for (Member iwork = range.begin() + hipThreadIdx_y, iwork_end = range.end(); + iwork < iwork_end; iwork += hipBlockDim_y) { + this->template exec_range( + iwork, ValueOps::reference(shared_value), false); + } + + // Reduce and scan, writing out scan of blocks' totals and block-groups' + // totals. Blocks' scan values are written to 'hipBlockIdx_x' location. + // Block-groups' scan values are at: i = ( j * hipBlockDim_y - 1 ) for i < + // hipGridDim_x + hip_single_inter_block_reduce_scan( + m_functor, hipBlockIdx_x, hipGridDim_x, + Kokkos::Experimental::kokkos_impl_hip_shared_memory(), + m_scratch_space, m_scratch_flags); + } + + //---------------------------------------- + + __device__ inline void final(void) const { + const integral_nonzero_constant + word_count(ValueTraits::value_size(m_functor) / sizeof(size_type)); + + // Use shared memory as an exclusive scan: { 0 , value[0] , value[1] , + // value[2] , ... } + size_type* const shared_data = + Kokkos::Experimental::kokkos_impl_hip_shared_memory(); + size_type* const shared_prefix = + shared_data + word_count.value * hipThreadIdx_y; + size_type* const shared_accum = + shared_data + word_count.value * (hipBlockDim_y + 1); + + // Starting value for this thread block is the previous block's total. + if (hipBlockIdx_x) { + size_type* const block_total = + m_scratch_space + word_count.value * (hipBlockIdx_x - 1); + for (unsigned i = hipThreadIdx_y; i < word_count.value; ++i) { + shared_accum[i] = block_total[i]; + } + } else if (0 == hipThreadIdx_y) { + ValueInit::init(m_functor, shared_accum); + } + + const WorkRange range(m_policy, hipBlockIdx_x, hipGridDim_x); + + for (typename Policy::member_type iwork_base = range.begin(); + iwork_base < range.end(); iwork_base += hipBlockDim_y) { + const typename Policy::member_type iwork = iwork_base + hipThreadIdx_y; + + __syncthreads(); // Don't overwrite previous iteration values until they + // are used + + ValueInit::init(m_functor, shared_prefix + word_count.value); + + // Copy previous block's accumulation total into thread[0] prefix and + // inclusive scan value of this block + for (unsigned i = hipThreadIdx_y; i < word_count.value; ++i) { + shared_data[i + word_count.value] = shared_data[i] = shared_accum[i]; + } + + // Make sure the write is seen by all threads + __threadfence_block(); + + // Call functor to accumulate inclusive scan value for this work item + const bool doWork = (iwork < range.end()); + if (doWork) { + this->template exec_range( + iwork, ValueOps::reference(shared_prefix + word_count.value), + false); + } + + // Scan block values into locations shared_data[1..hipBlockDim_y] + hip_intra_block_reduce_scan( + m_functor, + typename ValueTraits::pointer_type(shared_data + word_count.value)); + + { + size_type* const block_total = + shared_data + word_count.value * hipBlockDim_y; + for (unsigned i = hipThreadIdx_y; i < word_count.value; ++i) { + shared_accum[i] = block_total[i]; + } + } + + // Call functor with exclusive scan value + if (doWork) { + this->template exec_range( + iwork, ValueOps::reference(shared_prefix), true); + } + } + } + + public: + //---------------------------------------- + + __device__ inline void operator()(void) const { + if (!m_final) { + initial(); + } else { + final(); + } + } + + // Determine block size constrained by shared memory: + inline unsigned local_block_size(const FunctorType& f) { + // hipBlockDim_y must be power of two = 128 (2 warps) or 256 (4 warps) or + // 512 (8 warps) hipGridDim_x <= hipBlockDim_y * hipBlockDim_y + // + // TODO check best option + + unsigned n = Experimental::Impl::HIPTraits::WarpSize * 4; + while (n && static_cast(m_policy.space() + .impl_internal_space_instance() + ->m_maxShmemPerBlock) < + hip_single_inter_block_reduce_scan_shmem(f, n)) { + n >>= 1; + } + return n; + } + + inline void impl_execute() { + const index_type nwork = m_policy.end() - m_policy.begin(); + if (nwork) { + // FIXME_HIP we cannot choose it larger for large work sizes to work + // correctly, the unit tests fail with wrong results + const int gridMaxComputeCapability_2x = 0x01fff; + + // FIXME_HIP block sizes greater than 256 don't work correctly, + // the unit tests fail with wrong results + const int block_size = + std::min(static_cast(local_block_size(m_functor)), 256); + + const int grid_max = + std::min(block_size * block_size, gridMaxComputeCapability_2x); + + // At most 'max_grid' blocks: + const int max_grid = + std::min(grid_max, (nwork + block_size - 1) / block_size); + + // How much work per block: + const int work_per_block = (nwork + max_grid - 1) / max_grid; + + // How many block are really needed for this much work: + m_grid_x = (nwork + work_per_block - 1) / work_per_block; + + m_scratch_space = Kokkos::Experimental::Impl::hip_internal_scratch_space( + ValueTraits::value_size(m_functor) * m_grid_x); + m_scratch_flags = Kokkos::Experimental::Impl::hip_internal_scratch_flags( + sizeof(size_type) * 1); + + dim3 grid(m_grid_x, 1, 1); + dim3 block(1, block_size, 1); // REQUIRED DIMENSIONS ( 1 , N , 1 ) + const int shmem = ValueTraits::value_size(m_functor) * (block_size + 2); + + m_final = false; + Kokkos::Experimental::Impl::HIPParallelLaunch( + *this, grid, block, shmem, + m_policy.space().impl_internal_space_instance(), + false); // copy to device and execute + + m_final = true; + Kokkos::Experimental::Impl::HIPParallelLaunch( + *this, grid, block, shmem, + m_policy.space().impl_internal_space_instance(), + false); // copy to device and execute + } + } + + ParallelScanHIPBase(const FunctorType& arg_functor, const Policy& arg_policy) + : m_functor(arg_functor), m_policy(arg_policy) {} +}; + +template +class ParallelScan, + Kokkos::Experimental::HIP> + : private ParallelScanHIPBase { + public: + using Base = ParallelScanHIPBase; + using Base::operator(); + + inline void execute() { Base::impl_execute(); } + + ParallelScan(const FunctorType& arg_functor, + const typename Base::Policy& arg_policy) + : Base(arg_functor, arg_policy) {} +}; + +//---------------------------------------------------------------------------- + +template +class ParallelScanWithTotal, + ReturnType, Kokkos::Experimental::HIP> + : private ParallelScanHIPBase { + public: + using Base = ParallelScanHIPBase; + using Base::operator(); + + ReturnType& m_returnvalue; + + inline void execute() { + Base::impl_execute(); + + const auto nwork = Base::m_policy.end() - Base::m_policy.begin(); + if (nwork) { + const int size = Base::ValueTraits::value_size(Base::m_functor); + DeepCopy( + &m_returnvalue, + Base::m_scratch_space + (Base::m_grid_x - 1) * size / sizeof(int), + size); + } + } + + ParallelScanWithTotal(const FunctorType& arg_functor, + const typename Base::Policy& arg_policy, + ReturnType& arg_returnvalue) + : Base(arg_functor, arg_policy), m_returnvalue(arg_returnvalue) {} +}; + +} // namespace Impl +} // namespace Kokkos + +#endif + +#endif diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Parallel_Team.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Parallel_Team.hpp new file mode 100644 index 0000000000..53097f3643 --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Parallel_Team.hpp @@ -0,0 +1,562 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKO_HIP_PARALLEL_TEAM_HPP +#define KOKKO_HIP_PARALLEL_TEAM_HPP + +#include + +#if defined(__HIPCC__) + +#include +#include +#include +#include + +namespace Kokkos { +namespace Impl { +template +class TeamPolicyInternal + : public PolicyTraits { + public: + using execution_policy = TeamPolicyInternal; + + using traits = PolicyTraits; + + template + friend class TeamPolicyInternal; + + private: + static int constexpr MAX_WARP = 8; + + typename traits::execution_space m_space; + int m_league_size; + int m_team_size; + int m_vector_length; + int m_team_scratch_size[2]; + int m_thread_scratch_size[2]; + int m_chunk_size; + + public: + using execution_space = Kokkos::Experimental::HIP; + + template + TeamPolicyInternal(TeamPolicyInternal const& p) { + m_league_size = p.m_league_size; + m_team_size = p.m_team_size; + m_vector_length = p.m_vector_length; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + m_space = p.m_space; + } + + TeamPolicyInternal& operator=(TeamPolicyInternal const& p) { + m_league_size = p.m_league_size; + m_team_size = p.m_team_size; + m_vector_length = p.m_vector_length; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + m_space = p.m_space; + return *this; + } + + template + int team_size_max(FunctorType const& f, ParallelForTag const&) const { + using closure_type = + Impl::ParallelFor >; + hipFuncAttributes attr = ::Kokkos::Experimental::Impl::HIPParallelLaunch< + closure_type, + typename traits::launch_bounds>::get_hip_func_attributes(); + int const block_size = ::Kokkos::Experimental::Impl::hip_get_max_block_size< + FunctorType, typename traits::launch_bounds>( + space().impl_internal_space_instance(), attr, f, + static_cast(vector_length()), + static_cast(team_scratch_size(0)) + 2 * sizeof(double), + static_cast(thread_scratch_size(0)) + sizeof(double)); + return block_size / vector_length(); + } + + template + int team_size_recommended(FunctorType const& f, ParallelForTag const&) const { + typedef Impl::ParallelFor > + closure_type; + hipFuncAttributes attr = ::Kokkos::Experimental::Impl::HIPParallelLaunch< + closure_type, + typename traits::launch_bounds>::get_hip_func_attributes(); + int const block_size = ::Kokkos::Experimental::Impl::hip_get_opt_block_size< + FunctorType, typename traits::launch_bounds>( + space().impl_internal_space_instance(), attr, f, + static_cast(vector_length()), + static_cast(team_scratch_size(0)) + 2 * sizeof(double), + static_cast(thread_scratch_size(0)) + sizeof(double)); + return block_size / vector_length(); + } + + static int vector_length_max() { + return ::Kokkos::Experimental::Impl::HIPTraits::WarpSize; + } + + static int verify_requested_vector_length(int requested_vector_length) { + int test_vector_length = + std::min(requested_vector_length, vector_length_max()); + + // Allow only power-of-two vector_length + if (!(is_integral_power_of_two(test_vector_length))) { + int test_pow2 = 1; + for (int i = 0; i < 5; i++) { + test_pow2 = test_pow2 << 1; + if (test_pow2 > test_vector_length) { + break; + } + } + test_vector_length = test_pow2 >> 1; + } + + return test_vector_length; + } + + static int scratch_size_max(int level) { + return ( + level == 0 ? 1024 * 40 : // FIXME_HIP arbitrarily setting this to 48kB + 20 * 1024 * 1024); // FIXME_HIP arbitrarily setting this to 20MB + } + + int vector_length() const { return m_vector_length; } + + int team_size() const { return m_team_size; } + + int league_size() const { return m_league_size; } + + int scratch_size(int level, int team_size_ = -1) const { + if (team_size_ < 0) team_size_ = m_team_size; + return m_team_scratch_size[level] + + team_size_ * m_thread_scratch_size[level]; + } + + int team_scratch_size(int level) const { return m_team_scratch_size[level]; } + + int thread_scratch_size(int level) const { + return m_thread_scratch_size[level]; + } + + typename traits::execution_space space() const { return m_space; } + + TeamPolicyInternal() + : m_space(typename traits::execution_space()), + m_league_size(0), + m_team_size(-1), + m_vector_length(0), + m_team_scratch_size{0, 0}, + m_thread_scratch_size{0, 0}, + m_chunk_size(::Kokkos::Experimental::Impl::HIPTraits::WarpSize) {} + + /** \brief Specify league size, request team size */ + TeamPolicyInternal(const execution_space space_, int league_size_, + int team_size_request, int vector_length_request = 1) + : m_space(space_), + m_league_size(league_size_), + m_team_size(team_size_request), + m_vector_length(verify_requested_vector_length(vector_length_request)), + m_team_scratch_size{0, 0}, + m_thread_scratch_size{0, 0}, + m_chunk_size(::Kokkos::Experimental::Impl::HIPTraits::WarpSize) { + // Make sure league size is permissable + if (league_size_ >= + static_cast( + ::Kokkos::Experimental::Impl::hip_internal_maximum_grid_count())) + Impl::throw_runtime_exception( + "Requested too large league_size for TeamPolicy on HIP execution " + "space."); + + // Make sure total block size is permissable + if (m_team_size * m_vector_length > 1024) { + Impl::throw_runtime_exception( + std::string("Kokkos::TeamPolicy< HIP > the team size is too large. " + "Team size x vector length must be smaller than 1024.")); + } + } + + /** \brief Specify league size, request team size */ + TeamPolicyInternal(const execution_space space_, int league_size_, + const Kokkos::AUTO_t& /* team_size_request */, + int vector_length_request = 1) + : m_space(space_), + m_league_size(league_size_), + m_team_size(-1), + m_vector_length(verify_requested_vector_length(vector_length_request)), + m_team_scratch_size{0, 0}, + m_thread_scratch_size{0, 0}, + m_chunk_size(::Kokkos::Experimental::Impl::HIPTraits::WarpSize) { + // Make sure league size is permissable + if (league_size_ >= + static_cast( + ::Kokkos::Experimental::Impl::hip_internal_maximum_grid_count())) + Impl::throw_runtime_exception( + "Requested too large league_size for TeamPolicy on HIP execution " + "space."); + } + + TeamPolicyInternal(int league_size_, int team_size_request, + int vector_length_request = 1) + : m_space(typename traits::execution_space()), + m_league_size(league_size_), + m_team_size(team_size_request), + m_vector_length(verify_requested_vector_length(vector_length_request)), + m_team_scratch_size{0, 0}, + m_thread_scratch_size{0, 0}, + m_chunk_size(::Kokkos::Experimental::Impl::HIPTraits::WarpSize) { + // Make sure league size is permissable + if (league_size_ >= + static_cast( + ::Kokkos::Experimental::Impl::hip_internal_maximum_grid_count())) + Impl::throw_runtime_exception( + "Requested too large league_size for TeamPolicy on HIP execution " + "space."); + + // Make sure total block size is permissable + if (m_team_size * m_vector_length > 1024) { + Impl::throw_runtime_exception( + std::string("Kokkos::TeamPolicy< HIP > the team size is too large. " + "Team size x vector length must be smaller than 1024.")); + } + } + + TeamPolicyInternal(int league_size_, + const Kokkos::AUTO_t& /* team_size_request */, + int vector_length_request = 1) + : m_space(typename traits::execution_space()), + m_league_size(league_size_), + m_team_size(-1), + m_vector_length(verify_requested_vector_length(vector_length_request)), + m_team_scratch_size{0, 0}, + m_thread_scratch_size{0, 0}, + m_chunk_size(::Kokkos::Experimental::Impl::HIPTraits::WarpSize) { + // Make sure league size is permissable + if (league_size_ >= + static_cast( + ::Kokkos::Experimental::Impl::hip_internal_maximum_grid_count())) + Impl::throw_runtime_exception( + "Requested too large league_size for TeamPolicy on HIP execution " + "space."); + } + + int chunk_size() const { return m_chunk_size; } + + TeamPolicyInternal& set_chunk_size(typename traits::index_type chunk_size_) { + m_chunk_size = chunk_size_; + return *this; + } + + /** \brief set per team scratch size for a specific level of the scratch + * hierarchy */ + TeamPolicyInternal& set_scratch_size(int level, + PerTeamValue const& per_team) { + m_team_scratch_size[level] = per_team.value; + return *this; + } + + /** \brief set per thread scratch size for a specific level of the scratch + * hierarchy */ + TeamPolicyInternal& set_scratch_size(int level, + PerThreadValue const& per_thread) { + m_thread_scratch_size[level] = per_thread.value; + return *this; + } + + /** \brief set per thread and per team scratch size for a specific level of + * the scratch hierarchy */ + TeamPolicyInternal& set_scratch_size(int level, PerTeamValue const& per_team, + PerThreadValue const& per_thread) { + m_team_scratch_size[level] = per_team.value; + m_thread_scratch_size[level] = per_thread.value; + return *this; + } + + using member_type = Kokkos::Impl::HIPTeamMember; + + protected: + template + int internal_team_size_common(const FunctorType& f, + BlockSizeCallable&& block_size_callable) const { + using closure_type = ClosureType; + using functor_value_traits = + Impl::FunctorValueTraits; + + hipFuncAttributes attr = ::Kokkos::Experimental::Impl::HIPParallelLaunch< + closure_type, + typename traits::launch_bounds>::get_hip_func_attributes(); + const int block_size = std::forward(block_size_callable)( + space().impl_internal_space_instance(), attr, f, + static_cast(vector_length()), + static_cast(team_scratch_size(0)) + 2 * sizeof(double), + static_cast(thread_scratch_size(0)) + sizeof(double) + + ((functor_value_traits::StaticValueSize != 0) + ? 0 + : functor_value_traits::value_size(f))); + KOKKOS_ASSERT(block_size > 0); + + // Currently we require Power-of-2 team size for reductions. + int p2 = 1; + while (p2 <= block_size) p2 *= 2; + p2 /= 2; + return p2 / vector_length(); + } + + template + int internal_team_size_max(const FunctorType& f) const { + return internal_team_size_common( + f, ::Kokkos::Experimental::Impl::hip_get_max_block_size< + FunctorType, typename traits::launch_bounds>); + } + + template + int internal_team_size_recommended(const FunctorType& f) const { + return internal_team_size_common( + f, ::Kokkos::Experimental::Impl::hip_get_opt_block_size< + FunctorType, typename traits::launch_bounds>); + } +}; + +struct HIPLockArrays { + std::int32_t* atomic = nullptr; + std::int32_t* scratch = nullptr; + std::int32_t n = 0; +}; + +template +class ParallelFor, + Kokkos::Experimental::HIP> { + public: + using Policy = TeamPolicyInternal; + using functor_type = FunctorType; + using size_type = ::Kokkos::Experimental::HIP::size_type; + + private: + using Member = typename Policy::member_type; + using WorkTag = typename Policy::work_tag; + using LaunchBounds = typename Policy::launch_bounds; + + // Algorithmic constraints: hipBlockDim_y is a power of two AND hipBlockDim_y + // == hipBlockDim_z == 1 shared memory utilization: + // + // [ team reduce space ] + // [ team shared space ] + + FunctorType const m_functor; + Policy const m_policy; + size_type const m_league_size; + int m_team_size; + size_type const m_vector_size; + int m_shmem_begin; + int m_shmem_size; + void* m_scratch_ptr[2]; + int m_scratch_size[2]; + mutable HIPLockArrays hip_lock_arrays; + + template + __device__ inline + typename std::enable_if::value>::type + exec_team(const Member& member) const { + m_functor(member); + } + + template + __device__ inline + typename std::enable_if::value>::type + exec_team(const Member& member) const { + m_functor(TagType(), member); + } + + public: + __device__ inline void operator()(void) const { + // Iterate this block through the league + int64_t threadid = 0; + if (m_scratch_size[1] > 0) { + __shared__ int64_t base_thread_id; + if (hipThreadIdx_x == 0 && hipThreadIdx_y == 0) { + threadid = (hipBlockIdx_x * hipBlockDim_z + hipThreadIdx_z) % + (hip_lock_arrays.n / (hipBlockDim_x * hipBlockDim_y)); + threadid *= hipBlockDim_x * hipBlockDim_y; + int done = 0; + while (!done) { + done = (0 == atomicCAS(&hip_lock_arrays.scratch[threadid], 0, 1)); + if (!done) { + threadid += hipBlockDim_x * hipBlockDim_y; + if (int64_t(threadid + hipBlockDim_x * hipBlockDim_y) >= + int64_t(hip_lock_arrays.n)) + threadid = 0; + } + } + base_thread_id = threadid; + } + __syncthreads(); + threadid = base_thread_id; + } + + int const int_league_size = static_cast(m_league_size); + for (int league_rank = hipBlockIdx_x; league_rank < int_league_size; + league_rank += hipGridDim_x) { + this->template exec_team(typename Policy::member_type( + ::Kokkos::Experimental::kokkos_impl_hip_shared_memory(), + m_shmem_begin, m_shmem_size, + static_cast( + static_cast(m_scratch_ptr[1]) + + ptrdiff_t(threadid / (hipBlockDim_x * hipBlockDim_y)) * + m_scratch_size[1]), + m_scratch_size[1], league_rank, m_league_size)); + } + if (m_scratch_size[1] > 0) { + __syncthreads(); + if (hipThreadIdx_x == 0 && hipThreadIdx_y == 0) + hip_lock_arrays.scratch[threadid] = 0; + } + } + + inline void execute() const { + HIP_SAFE_CALL(hipMalloc( + &hip_lock_arrays.atomic, + sizeof(std::int32_t) * (KOKKOS_IMPL_HIP_SPACE_ATOMIC_MASK + 1))); + HIP_SAFE_CALL(hipMalloc( + &hip_lock_arrays.scratch, + sizeof(std::int32_t) * (::Kokkos::Experimental::HIP::concurrency()))); + HIP_SAFE_CALL(hipMemset( + hip_lock_arrays.scratch, 0, + sizeof(std::int32_t) * (::Kokkos::Experimental::HIP::concurrency()))); + hip_lock_arrays.n = ::Kokkos::Experimental::HIP::concurrency(); + + int64_t const shmem_size_total = m_shmem_begin + m_shmem_size; + dim3 const grid(static_cast(m_league_size), 1, 1); + dim3 const block(static_cast(m_vector_size), + static_cast(m_team_size), 1); + + ::Kokkos::Experimental::Impl::HIPParallelLaunch( + *this, grid, block, shmem_size_total, + m_policy.space().impl_internal_space_instance(), + true); // copy to device and execute + + if (hip_lock_arrays.atomic) { + HIP_SAFE_CALL(hipFree(hip_lock_arrays.atomic)); + hip_lock_arrays.atomic = nullptr; + } + if (hip_lock_arrays.scratch) { + HIP_SAFE_CALL(hipFree(hip_lock_arrays.scratch)); + hip_lock_arrays.scratch = nullptr; + } + hip_lock_arrays.n = 0; + } + + ParallelFor(FunctorType const& arg_functor, Policy const& arg_policy) + : m_functor(arg_functor), + m_policy(arg_policy), + m_league_size(arg_policy.league_size()), + m_team_size(arg_policy.team_size()), + m_vector_size(arg_policy.vector_length()) { + hipFuncAttributes attr = ::Kokkos::Experimental::Impl::HIPParallelLaunch< + ParallelFor, LaunchBounds>::get_hip_func_attributes(); + m_team_size = + m_team_size >= 0 + ? m_team_size + : ::Kokkos::Experimental::Impl::hip_get_opt_block_size< + FunctorType, LaunchBounds>( + m_policy.space().impl_internal_space_instance(), attr, + m_functor, m_vector_size, m_policy.team_scratch_size(0), + m_policy.thread_scratch_size(0)) / + m_vector_size; + + m_shmem_begin = (sizeof(double) * (m_team_size + 2)); + m_shmem_size = + (m_policy.scratch_size(0, m_team_size) + + FunctorTeamShmemSize::value(m_functor, m_team_size)); + m_scratch_size[0] = m_policy.scratch_size(0, m_team_size); + m_scratch_size[1] = m_policy.scratch_size(1, m_team_size); + + // Functor's reduce memory, team scan memory, and team shared memory depend + // upon team size. + m_scratch_ptr[0] = nullptr; + m_scratch_ptr[1] = + m_team_size <= 0 + ? nullptr + : ::Kokkos::Experimental::Impl::hip_resize_scratch_space( + static_cast(m_scratch_size[1]) * + static_cast( + ::Kokkos::Experimental::HIP::concurrency() / + (m_team_size * m_vector_size))); + + int const shmem_size_total = m_shmem_begin + m_shmem_size; + if (m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < + shmem_size_total) { + printf( + "%i %i\n", + m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock, + shmem_size_total); + Kokkos::Impl::throw_runtime_exception(std::string( + "Kokkos::Impl::ParallelFor< HIP > insufficient shared memory")); + } + + if (static_cast(m_team_size) > + static_cast( + ::Kokkos::Experimental::Impl::hip_get_max_block_size( + m_policy.space().impl_internal_space_instance(), attr, + arg_functor, arg_policy.vector_length(), + arg_policy.team_scratch_size(0), + arg_policy.thread_scratch_size(0)) / + arg_policy.vector_length())) { + Kokkos::Impl::throw_runtime_exception(std::string( + "Kokkos::Impl::ParallelFor< HIP > requested too large team size.")); + } + } +}; +} // namespace Impl +} // namespace Kokkos + +#endif + +#endif diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_ReduceScan.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_ReduceScan.hpp new file mode 100644 index 0000000000..362128c411 --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_ReduceScan.hpp @@ -0,0 +1,420 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HIP_REDUCESCAN_HPP +#define KOKKOS_HIP_REDUCESCAN_HPP + +#include + +#if defined(__HIPCC__) + +namespace Kokkos { +namespace Impl { +template +struct HIPReductionsFunctor; + +template +struct HIPReductionsFunctor { + using ValueTraits = FunctorValueTraits; + using ValueJoin = FunctorValueJoin; + using ValueInit = FunctorValueInit; + using ValueOps = FunctorValueOps; + using pointer_type = typename ValueTraits::pointer_type; + using Scalar = typename ValueTraits::value_type; + + __device__ static inline void scalar_intra_warp_reduction( + FunctorType const& functor, + Scalar* value, // Contribution + bool const skip_vector, // Skip threads if Kokkos vector lanes are not + // part of the reduction + int const width) // How much of the warp participates + { + int const lane_id = (hipThreadIdx_y * hipBlockDim_x + hipThreadIdx_x) % + ::Kokkos::Experimental::Impl::HIPTraits::WarpSize; + for (int delta = skip_vector ? hipBlockDim_x : 1; delta < width; + delta *= 2) { + if (lane_id + delta < ::Kokkos::Experimental::Impl::HIPTraits::WarpSize) { + ValueJoin::join(functor, value, value + delta); + } + } + *value = *(value - lane_id); + } + + __device__ static inline void scalar_intra_block_reduction( + FunctorType const& functor, Scalar value, bool const skip, Scalar* result, + int const /*shared_elements*/, Scalar* shared_team_buffer_element) { + int const warp_id = (hipThreadIdx_y * hipBlockDim_x) / + ::Kokkos::Experimental::Impl::HIPTraits::WarpSize; + Scalar* const my_shared_team_buffer_element = + shared_team_buffer_element + hipThreadIdx_y * hipBlockDim_x + + hipThreadIdx_x; + *my_shared_team_buffer_element = value; + // Warp Level Reduction, ignoring Kokkos vector entries + scalar_intra_warp_reduction( + functor, my_shared_team_buffer_element, skip, + ::Kokkos::Experimental::Impl::HIPTraits::WarpSize); + // Wait for every warp to be done before using one warp to do final cross + // warp reduction + __syncthreads(); + + if (warp_id == 0) { + const unsigned int delta = + (hipThreadIdx_y * hipBlockDim_x + hipThreadIdx_x) * + ::Kokkos::Experimental::Impl::HIPTraits::WarpSize; + if (delta < hipBlockDim_x * hipBlockDim_y) + *my_shared_team_buffer_element = shared_team_buffer_element[delta]; + scalar_intra_warp_reduction( + functor, my_shared_team_buffer_element, false, + hipBlockDim_x * hipBlockDim_y / + ::Kokkos::Experimental::Impl::HIPTraits::WarpSize); + if (hipThreadIdx_x + hipThreadIdx_y == 0) + *result = *shared_team_buffer_element; + } + } + + __device__ static inline bool scalar_inter_block_reduction( + FunctorType const& functor, + ::Kokkos::Experimental::HIP::size_type const /*block_id*/, + ::Kokkos::Experimental::HIP::size_type const block_count, + ::Kokkos::Experimental::HIP::size_type* const shared_data, + ::Kokkos::Experimental::HIP::size_type* const global_data, + ::Kokkos::Experimental::HIP::size_type* const global_flags) { + Scalar* const global_team_buffer_element = + reinterpret_cast(global_data); + Scalar* const my_global_team_buffer_element = + global_team_buffer_element + hipBlockIdx_x; + Scalar* shared_team_buffer_elements = + reinterpret_cast(shared_data); + Scalar value = shared_team_buffer_elements[hipThreadIdx_y]; + int shared_elements = (hipBlockDim_x * hipBlockDim_y) / + ::Kokkos::Experimental::Impl::HIPTraits::WarpSize; + int global_elements = block_count; + __syncthreads(); + + // Do the scalar reduction inside each block + scalar_intra_block_reduction(functor, value, true, + my_global_team_buffer_element, shared_elements, + shared_team_buffer_elements); + __syncthreads(); + + // Use the last block that is done to do the do the reduction across the + // block + __shared__ unsigned int num_teams_done; + if (hipThreadIdx_x + hipThreadIdx_y == 0) { + __threadfence(); + num_teams_done = Kokkos::atomic_fetch_add(global_flags, 1) + 1; + } + bool is_last_block = false; + // FIXME_HIP HIP does not support syncthreads_or. That's why we need to make + // num_teams_done __shared__ + // if (__syncthreads_or(num_teams_done == hipGridDim_x)) {*/ + __syncthreads(); + if (num_teams_done == hipGridDim_x) { + is_last_block = true; + *global_flags = 0; + ValueInit::init(functor, &value); + for (int i = hipThreadIdx_y * hipBlockDim_x + hipThreadIdx_x; + i < global_elements; i += hipBlockDim_x * hipBlockDim_y) { + ValueJoin::join(functor, &value, &global_team_buffer_element[i]); + } + scalar_intra_block_reduction( + functor, value, false, + shared_team_buffer_elements + (hipBlockDim_y - 1), shared_elements, + shared_team_buffer_elements); + } + + return is_last_block; + } +}; + +//---------------------------------------------------------------------------- +/* + * Algorithmic constraints: + * (a) hipBlockDim_y is a power of two + * (b) hipBlockDim_y <= 1024 + * (c) hipBlockDim_x == hipBlockDim_z == 1 + */ + +template +__device__ void hip_intra_block_reduce_scan( + FunctorType const& functor, + typename FunctorValueTraits::pointer_type const + base_data) { + using ValueTraits = FunctorValueTraits; + using ValueJoin = FunctorValueJoin; + + using pointer_type = typename ValueTraits::pointer_type; + + unsigned int const value_count = ValueTraits::value_count(functor); + unsigned int const BlockSizeMask = hipBlockDim_y - 1; + int const WarpMask = Experimental::Impl::HIPTraits::WarpSize - 1; + + // Must have power of two thread count + if ((hipBlockDim_y - 1) & hipBlockDim_y) { + Kokkos::abort( + "HIP::hip_intra_block_reduce_scan requires power-of-two " + "hipBlockDim_y\n"); + } + + auto block_reduce_step = + [&functor, value_count](int const R, pointer_type const TD, int const S) { + if (R > ((1 << S) - 1)) { + ValueJoin::join(functor, TD, (TD - (value_count << S))); + } + }; + + { // Intra-warp reduction: + const unsigned rtid_intra = hipThreadIdx_y & WarpMask; + const pointer_type tdata_intra = base_data + value_count * hipThreadIdx_y; + + block_reduce_step(rtid_intra, tdata_intra, 0); + block_reduce_step(rtid_intra, tdata_intra, 1); + block_reduce_step(rtid_intra, tdata_intra, 2); + block_reduce_step(rtid_intra, tdata_intra, 3); + block_reduce_step(rtid_intra, tdata_intra, 4); + block_reduce_step(rtid_intra, tdata_intra, 5); + } + + __syncthreads(); // Wait for all warps to reduce + + { // Inter-warp reduce-scan by a single warp to avoid extra synchronizations + unsigned int const rtid_inter = + ((hipThreadIdx_y + 1) + << Experimental::Impl::HIPTraits::WarpIndexShift) - + 1; + + if (rtid_inter < hipBlockDim_y) { + pointer_type const tdata_inter = base_data + value_count * rtid_inter; + + if ((1 << 6) < BlockSizeMask) { + block_reduce_step(rtid_inter, tdata_inter, 6); + } + if ((1 << 7) < BlockSizeMask) { + block_reduce_step(rtid_inter, tdata_inter, 7); + } + if ((1 << 8) < BlockSizeMask) { + block_reduce_step(rtid_inter, tdata_inter, 8); + } + if ((1 << 9) < BlockSizeMask) { + block_reduce_step(rtid_inter, tdata_inter, 9); + } + if ((1 << 10) < BlockSizeMask) { + block_reduce_step(rtid_inter, tdata_inter, 10); + } + } + } + + __syncthreads(); // Wait for inter-warp reduce-scan to complete + + if (DoScan) { + // Update all the values for the respective warps (except for the last one) + // by adding from the last value of the previous warp. + if (hipThreadIdx_y >= Experimental::Impl::HIPTraits::WarpSize && + (hipThreadIdx_y & WarpMask) != + Experimental::Impl::HIPTraits::WarpSize - 1) { + const int offset_to_previous_warp_total = + (hipThreadIdx_y & (~WarpMask)) - 1; + ValueJoin::join(functor, base_data + value_count * hipThreadIdx_y, + base_data + value_count * offset_to_previous_warp_total); + } + } +} + +//---------------------------------------------------------------------------- +/**\brief Input value-per-thread starting at 'shared_data'. + * Reduction value at last thread's location. + * + * If 'DoScan' then write blocks' scan values and block-groups' scan values. + * + * Global reduce result is in the last threads' 'shared_data' location. + */ + +template +__device__ bool hip_single_inter_block_reduce_scan2( + FunctorType const& functor, + ::Kokkos::Experimental::HIP::size_type const block_id, + ::Kokkos::Experimental::HIP::size_type const block_count, + ::Kokkos::Experimental::HIP::size_type* const shared_data, + ::Kokkos::Experimental::HIP::size_type* const global_data, + ::Kokkos::Experimental::HIP::size_type* const global_flags) { + using size_type = ::Kokkos::Experimental::HIP::size_type; + using ValueTraits = FunctorValueTraits; + using ValueJoin = FunctorValueJoin; + using ValueInit = FunctorValueInit; + using ValueOps = FunctorValueOps; + + using pointer_type = typename ValueTraits::pointer_type; + + // '__ffs' = position of the least significant bit set to 1. + // 'hipBlockDim_y' is guaranteed to be a power of two so this + // is the integral shift value that can replace an integral divide. + unsigned int const BlockSizeShift = __ffs(hipBlockDim_y) - 1; + unsigned int const BlockSizeMask = hipBlockDim_y - 1; + + // Must have power of two thread count + if (BlockSizeMask & hipBlockDim_y) { + Kokkos::abort( + "HIP::hip_single_inter_block_reduce_scan requires power-of-two " + "blockDim"); + } + + integral_nonzero_constant const + word_count(ValueTraits::value_size(functor) / sizeof(size_type)); + + // Reduce the accumulation for the entire block. + hip_intra_block_reduce_scan( + functor, pointer_type(shared_data)); + + { + // Write accumulation total to global scratch space. + // Accumulation total is the last thread's data. + size_type* const shared = shared_data + word_count.value * BlockSizeMask; + size_type* const global = global_data + word_count.value * block_id; + + for (size_t i = hipThreadIdx_y; i < word_count.value; i += hipBlockDim_y) { + global[i] = shared[i]; + } + } + + // Contributing blocks note that their contribution has been completed via an + // atomic-increment flag If this block is not the last block to contribute to + // this group then the block is done. + // FIXME_HIP __syncthreads_or is not supported by HIP yet. + // const bool is_last_block = !__syncthreads_or( + // threadIdx.y + // ? 0 + // : (1 + atomicInc(global_flags, block_count - 1) < block_count)); + __shared__ int n_done; + n_done = 0; + __syncthreads(); + if (hipThreadIdx_y == 0) { + __threadfence(); + n_done = 1 + atomicInc(global_flags, block_count - 1); + } + __syncthreads(); + bool const is_last_block = (n_done == static_cast(block_count)); + + if (is_last_block) { + size_type const b = (static_cast(block_count) * + static_cast(hipThreadIdx_y)) >> + BlockSizeShift; + size_type const e = (static_cast(block_count) * + static_cast(hipThreadIdx_y + 1)) >> + BlockSizeShift; + + { + void* const shared_ptr = shared_data + word_count.value * hipThreadIdx_y; + /* reference_type shared_value = */ ValueInit::init(functor, shared_ptr); + + for (size_type i = b; i < e; ++i) { + ValueJoin::join(functor, shared_ptr, + global_data + word_count.value * i); + } + } + + hip_intra_block_reduce_scan( + functor, pointer_type(shared_data)); + + if (DoScan) { + size_type* const shared_value = + shared_data + word_count.value * (hipThreadIdx_y ? hipThreadIdx_y - 1 + : hipBlockDim_y); + + if (!hipThreadIdx_y) { + ValueInit::init(functor, shared_value); + } + + // Join previous inclusive scan value to each member + for (size_type i = b; i < e; ++i) { + size_type* const global_value = global_data + word_count.value * i; + ValueJoin::join(functor, shared_value, global_value); + ValueOps::copy(functor, global_value, shared_value); + } + } + } + + return is_last_block; +} + +template +__device__ bool hip_single_inter_block_reduce_scan( + FunctorType const& functor, + ::Kokkos::Experimental::HIP::size_type const block_id, + ::Kokkos::Experimental::HIP::size_type const block_count, + ::Kokkos::Experimental::HIP::size_type* const shared_data, + ::Kokkos::Experimental::HIP::size_type* const global_data, + ::Kokkos::Experimental::HIP::size_type* const global_flags) { + using ValueTraits = FunctorValueTraits; + if (!DoScan && /*FIXME*/ (bool)ValueTraits::StaticValueSize) + // FIXME_HIP For now we don't use shuffle + // return Kokkos::Impl::HIPReductionsFunctor< + // FunctorType, ArgTag, false, (ValueTraits::StaticValueSize > 16)>:: + // scalar_inter_block_reduction(functor, block_id, block_count, + // shared_data, global_data, global_flags); + return Kokkos::Impl::HIPReductionsFunctor< + FunctorType, ArgTag, false, + false>::scalar_inter_block_reduction(functor, block_id, block_count, + shared_data, global_data, + global_flags); + else { + return hip_single_inter_block_reduce_scan2( + functor, block_id, block_count, shared_data, global_data, global_flags); + } +} + +// Size in bytes required for inter block reduce or scan +template +inline unsigned hip_single_inter_block_reduce_scan_shmem( + const FunctorType& functor, const unsigned BlockSize) { + return (BlockSize + 2) * + Impl::FunctorValueTraits::value_size(functor); +} + +} // namespace Impl +} // namespace Kokkos + +#endif + +#endif diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp new file mode 100644 index 0000000000..2dca7f13c9 --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp @@ -0,0 +1,636 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include +#include +#include +#include +#include +#include + +#include +#include +#include + +#include +#include + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ +namespace Kokkos { +namespace Impl { + +namespace { +hipStream_t get_deep_copy_stream() { + static hipStream_t s = 0; + if (s == 0) { + HIP_SAFE_CALL(hipStreamCreate(&s)); + } + return s; +} +} // namespace + +DeepCopy::DeepCopy(void* dst, const void* src, + size_t n) { + HIP_SAFE_CALL(hipMemcpy(dst, src, n, hipMemcpyDefault)); +} + +DeepCopy::DeepCopy(void* dst, const void* src, + size_t n) { + HIP_SAFE_CALL(hipMemcpy(dst, src, n, hipMemcpyDefault)); +} + +DeepCopy::DeepCopy(void* dst, const void* src, + size_t n) { + HIP_SAFE_CALL(hipMemcpy(dst, src, n, hipMemcpyDefault)); +} + +DeepCopy::DeepCopy(const Kokkos::Experimental::HIP& + /*instance*/, + void* dst, const void* src, + size_t n) { + // FIXME_HIP use instance + HIP_SAFE_CALL(hipMemcpy(dst, src, n, hipMemcpyDefault)); +} + +DeepCopy:: + DeepCopy(const Kokkos::Experimental::HIP& /*instance*/, void* dst, + const void* src, size_t n) { + // FIXME_HIP use instance + HIP_SAFE_CALL(hipMemcpy(dst, src, n, hipMemcpyDefault)); +} + +DeepCopy:: + DeepCopy(const Kokkos::Experimental::HIP& /*instance*/, void* dst, + const void* src, size_t n) { + // FIXME_HIP use instance + HIP_SAFE_CALL(hipMemcpy(dst, src, n, hipMemcpyDefault)); +} + +DeepCopy::DeepCopy(void* dst, const void* src, + size_t n) { + HIP_SAFE_CALL(hipMemcpy(dst, src, n, hipMemcpyDefault)); +} + +DeepCopy::DeepCopy(void* dst, const void* src, + size_t n) { + HIP_SAFE_CALL(hipMemcpy(dst, src, n, hipMemcpyDefault)); +} + +DeepCopy::DeepCopy(void* dst, const void* src, + size_t n) { + HIP_SAFE_CALL(hipMemcpy(dst, src, n, hipMemcpyDefault)); +} + +DeepCopy:: + DeepCopy(const Kokkos::Experimental::HIP& /*instance*/, void* dst, + const void* src, size_t n) { + // FIXME_HIP use instance + HIP_SAFE_CALL(hipMemcpy(dst, src, n, hipMemcpyDefault)); +} + +DeepCopy::DeepCopy(const Kokkos::Experimental::HIP& + /*instance*/, + void* dst, const void* src, + size_t n) { + // FIXME_HIP use instance + HIP_SAFE_CALL(hipMemcpy(dst, src, n, hipMemcpyDefault)); +} + +DeepCopy::DeepCopy(const Kokkos::Experimental::HIP& + /*instance*/, + void* dst, const void* src, + size_t n) { + // FIXME_HIP use instance + HIP_SAFE_CALL(hipMemcpy(dst, src, n, hipMemcpyDefault)); +} + +void DeepCopyAsyncHIP(void* dst, void const* src, size_t n) { + hipStream_t s = get_deep_copy_stream(); + HIP_SAFE_CALL(hipMemcpyAsync(dst, src, n, hipMemcpyDefault, s)); + hipStreamSynchronize(s); +} + +} // namespace Impl +} // namespace Kokkos + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ + +namespace Kokkos { + +void Experimental::HIPSpace::access_error() { + const std::string msg( + "Kokkos::Experimental::HIPSpace::access_error attempt to execute " + "Experimental::HIP function from non-HIP space"); + Kokkos::Impl::throw_runtime_exception(msg); +} + +void Experimental::HIPSpace::access_error(const void* const) { + const std::string msg( + "Kokkos::Experimental::HIPSpace::access_error attempt to execute " + "Experimental::HIP function from non-HIP space"); + Kokkos::Impl::throw_runtime_exception(msg); +} + +} // namespace Kokkos + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ + +namespace Kokkos { +namespace Experimental { + +HIPSpace::HIPSpace() : m_device(HIP().hip_device()) {} + +HIPHostPinnedSpace::HIPHostPinnedSpace() {} + +void* HIPSpace::allocate(const size_t arg_alloc_size) const { + void* ptr = nullptr; + + auto const error_code = hipMalloc(&ptr, arg_alloc_size); + if (error_code != hipSuccess) { + hipGetLastError(); // This is the only way to clear the last error, which + // we should do here since we're turning it into an + // exception here + throw HIPRawMemoryAllocationFailure( + arg_alloc_size, error_code, + RawMemoryAllocationFailure::AllocationMechanism::HIPMalloc); + } + + return ptr; +} + +void* HIPHostPinnedSpace::allocate(const size_t arg_alloc_size) const { + void* ptr = nullptr; + + auto const error_code = hipHostMalloc(&ptr, arg_alloc_size); + if (error_code != hipSuccess) { + hipGetLastError(); // This is the only way to clear the last error, which + // we should do here since we're turning it into an + // exception here + throw HIPRawMemoryAllocationFailure( + arg_alloc_size, error_code, + RawMemoryAllocationFailure::AllocationMechanism::HIPHostMalloc); + } + + return ptr; +} + +void HIPSpace::deallocate(void* const arg_alloc_ptr, + const size_t /* arg_alloc_size */) const { + HIP_SAFE_CALL(hipFree(arg_alloc_ptr)); +} + +void HIPHostPinnedSpace::deallocate(void* const arg_alloc_ptr, + const size_t /* arg_alloc_size */) const { + HIP_SAFE_CALL(hipHostFree(arg_alloc_ptr)); +} + +} // namespace Experimental +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +#ifdef KOKKOS_DEBUG +SharedAllocationRecord + SharedAllocationRecord::s_root_record; + +SharedAllocationRecord SharedAllocationRecord< + Kokkos::Experimental::HIPHostPinnedSpace, void>::s_root_record; +#endif + +std::string SharedAllocationRecord::get_label() const { + SharedAllocationHeader header; + + Kokkos::Impl::DeepCopy( + &header, RecordBase::head(), sizeof(SharedAllocationHeader)); + + return std::string(header.m_label); +} + +std::string SharedAllocationRecord::get_label() const { + return std::string(RecordBase::head()->m_label); +} + +SharedAllocationRecord* +SharedAllocationRecord::allocate( + const Kokkos::Experimental::HIPSpace& arg_space, + const std::string& arg_label, const size_t arg_alloc_size) { + return new SharedAllocationRecord(arg_space, arg_label, arg_alloc_size); +} + +SharedAllocationRecord* +SharedAllocationRecord:: + allocate(const Kokkos::Experimental::HIPHostPinnedSpace& arg_space, + const std::string& arg_label, const size_t arg_alloc_size) { + return new SharedAllocationRecord(arg_space, arg_label, arg_alloc_size); +} + +void SharedAllocationRecord::deallocate( + SharedAllocationRecord* arg_rec) { + delete static_cast(arg_rec); +} + +void SharedAllocationRecord:: + deallocate(SharedAllocationRecord* arg_rec) { + delete static_cast(arg_rec); +} + +SharedAllocationRecord::~SharedAllocationRecord() { +#if defined(KOKKOS_ENABLE_PROFILING) + if (Kokkos::Profiling::profileLibraryLoaded()) { + SharedAllocationHeader header; + Kokkos::Impl::DeepCopy( + &header, RecordBase::m_alloc_ptr, sizeof(SharedAllocationHeader)); + + Kokkos::Profiling::deallocateData( + Kokkos::Profiling::SpaceHandle(Kokkos::Experimental::HIPSpace::name()), + header.m_label, data(), size()); + } +#endif + + m_space.deallocate(SharedAllocationRecord::m_alloc_ptr, + SharedAllocationRecord::m_alloc_size); +} + +SharedAllocationRecord::~SharedAllocationRecord() { +#if defined(KOKKOS_ENABLE_PROFILING) + if (Kokkos::Profiling::profileLibraryLoaded()) { + Kokkos::Profiling::deallocateData( + Kokkos::Profiling::SpaceHandle( + Kokkos::Experimental::HIPHostPinnedSpace::name()), + RecordBase::m_alloc_ptr->m_label, data(), size()); + } +#endif + + m_space.deallocate(SharedAllocationRecord::m_alloc_ptr, + SharedAllocationRecord::m_alloc_size); +} + +SharedAllocationRecord:: + SharedAllocationRecord( + const Kokkos::Experimental::HIPSpace& arg_space, + const std::string& arg_label, const size_t arg_alloc_size, + const SharedAllocationRecord::function_type arg_dealloc) + // Pass through allocated [ SharedAllocationHeader , user_memory ] + // Pass through deallocation function + : SharedAllocationRecord( +#ifdef KOKKOS_DEBUG + &SharedAllocationRecord::s_root_record, +#endif + Kokkos::Impl::checked_allocation_with_header(arg_space, arg_label, + arg_alloc_size), + sizeof(SharedAllocationHeader) + arg_alloc_size, arg_dealloc), + m_space(arg_space) { +#if defined(KOKKOS_ENABLE_PROFILING) + if (Kokkos::Profiling::profileLibraryLoaded()) { + Kokkos::Profiling::allocateData( + Kokkos::Profiling::SpaceHandle(arg_space.name()), arg_label, data(), + arg_alloc_size); + } +#endif + + SharedAllocationHeader header; + + // Fill in the Header information + header.m_record = static_cast*>(this); + + strncpy(header.m_label, arg_label.c_str(), + SharedAllocationHeader::maximum_label_length); + // Set last element zero, in case c_str is too long + header.m_label[SharedAllocationHeader::maximum_label_length - 1] = (char)0; + + // Copy to device memory + Kokkos::Impl::DeepCopy( + RecordBase::m_alloc_ptr, &header, sizeof(SharedAllocationHeader)); +} + +SharedAllocationRecord:: + SharedAllocationRecord( + const Kokkos::Experimental::HIPHostPinnedSpace& arg_space, + const std::string& arg_label, const size_t arg_alloc_size, + const SharedAllocationRecord::function_type arg_dealloc) + // Pass through allocated [ SharedAllocationHeader , user_memory ] + // Pass through deallocation function + : SharedAllocationRecord( +#ifdef KOKKOS_DEBUG + &SharedAllocationRecord::s_root_record, +#endif + Kokkos::Impl::checked_allocation_with_header(arg_space, arg_label, + arg_alloc_size), + sizeof(SharedAllocationHeader) + arg_alloc_size, arg_dealloc), + m_space(arg_space) { +#if defined(KOKKOS_ENABLE_PROFILING) + if (Kokkos::Profiling::profileLibraryLoaded()) { + Kokkos::Profiling::allocateData( + Kokkos::Profiling::SpaceHandle(arg_space.name()), arg_label, data(), + arg_alloc_size); + } +#endif + // Fill in the Header information, directly accessible via host pinned memory + + RecordBase::m_alloc_ptr->m_record = this; + + strncpy(RecordBase::m_alloc_ptr->m_label, arg_label.c_str(), + SharedAllocationHeader::maximum_label_length); + // Set last element zero, in case c_str is too long + RecordBase::m_alloc_ptr + ->m_label[SharedAllocationHeader::maximum_label_length - 1] = (char)0; +} + +//---------------------------------------------------------------------------- + +void* SharedAllocationRecord:: + allocate_tracked(const Kokkos::Experimental::HIPSpace& arg_space, + const std::string& arg_alloc_label, + const size_t arg_alloc_size) { + if (!arg_alloc_size) return (void*)0; + + SharedAllocationRecord* const r = + allocate(arg_space, arg_alloc_label, arg_alloc_size); + + RecordBase::increment(r); + + return r->data(); +} + +void SharedAllocationRecord::deallocate_tracked(void* const + arg_alloc_ptr) { + if (arg_alloc_ptr != 0) { + SharedAllocationRecord* const r = get_record(arg_alloc_ptr); + + RecordBase::decrement(r); + } +} + +void* SharedAllocationRecord:: + reallocate_tracked(void* const arg_alloc_ptr, const size_t arg_alloc_size) { + SharedAllocationRecord* const r_old = get_record(arg_alloc_ptr); + SharedAllocationRecord* const r_new = + allocate(r_old->m_space, r_old->get_label(), arg_alloc_size); + + Kokkos::Impl::DeepCopy( + r_new->data(), r_old->data(), std::min(r_old->size(), r_new->size())); + + RecordBase::increment(r_new); + RecordBase::decrement(r_old); + + return r_new->data(); +} + +//---------------------------------------------------------------------------- + +SharedAllocationRecord* +SharedAllocationRecord::get_record( + void* alloc_ptr) { + using Header = SharedAllocationHeader; + using RecordHIP = + SharedAllocationRecord; + + // Copy the header from the allocation + Header head; + + Header const* const head_hip = + alloc_ptr ? Header::get_header(alloc_ptr) : (Header*)0; + + if (alloc_ptr) { + Kokkos::Impl::DeepCopy( + &head, head_hip, sizeof(SharedAllocationHeader)); + } + + RecordHIP* const record = + alloc_ptr ? static_cast(head.m_record) : (RecordHIP*)0; + + if (!alloc_ptr || record->m_alloc_ptr != head_hip) { + Kokkos::Impl::throw_runtime_exception(std::string( + "Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::HIPSpace " + ", void >::get_record ERROR")); + } + + return record; +} + +// Iterate records to print orphaned memory ... +void SharedAllocationRecord:: + print_records(std::ostream& s, const Kokkos::Experimental::HIPSpace& space, + bool detail) { +#ifdef KOKKOS_DEBUG + SharedAllocationRecord* r = &s_root_record; + + char buffer[256]; + + SharedAllocationHeader head; + + if (detail) { + do { + if (r->m_alloc_ptr) { + Kokkos::Impl::DeepCopy( + &head, r->m_alloc_ptr, sizeof(SharedAllocationHeader)); + } else { + head.m_label[0] = 0; + } + + // Formatting dependent on sizeof(uintptr_t) + const char* format_string; + + if (sizeof(uintptr_t) == sizeof(unsigned long)) { + format_string = + "HIP addr( 0x%.12lx ) list( 0x%.12lx 0x%.12lx ) extent[ 0x%.12lx + " + "%.8ld ] count(%d) dealloc(0x%.12lx) %s\n"; + } else if (sizeof(uintptr_t) == sizeof(unsigned long long)) { + format_string = + "HIP addr( 0x%.12llx ) list( 0x%.12llx 0x%.12llx ) extent[ " + "0x%.12llx + %.8ld ] count(%d) dealloc(0x%.12llx) %s\n"; + } + + snprintf(buffer, 256, format_string, reinterpret_cast(r), + reinterpret_cast(r->m_prev), + reinterpret_cast(r->m_next), + reinterpret_cast(r->m_alloc_ptr), r->m_alloc_size, + r->m_count, reinterpret_cast(r->m_dealloc), + head.m_label); + std::cout << buffer; + r = r->m_next; + } while (r != &s_root_record); + } else { + do { + if (r->m_alloc_ptr) { + Kokkos::Impl::DeepCopy( + &head, r->m_alloc_ptr, sizeof(SharedAllocationHeader)); + + // Formatting dependent on sizeof(uintptr_t) + const char* format_string; + + if (sizeof(uintptr_t) == sizeof(unsigned long)) { + format_string = "HIP [ 0x%.12lx + %ld ] %s\n"; + } else if (sizeof(uintptr_t) == sizeof(unsigned long long)) { + format_string = "HIP [ 0x%.12llx + %ld ] %s\n"; + } + + snprintf(buffer, 256, format_string, + reinterpret_cast(r->data()), r->size(), + head.m_label); + } else { + snprintf(buffer, 256, "HIP [ 0 + 0 ]\n"); + } + std::cout << buffer; + r = r->m_next; + } while (r != &s_root_record); + } +#else + (void)s; + (void)space; + (void)detail; + throw_runtime_exception( + "Kokkos::Impl::SharedAllocationRecord::print_records" + " only works with KOKKOS_DEBUG enabled"); +#endif +} + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ + +void* hip_resize_scratch_space(size_t bytes, bool force_shrink) { + static void* ptr = NULL; + static size_t current_size = 0; + if (current_size == 0) { + current_size = bytes; + ptr = Kokkos::kokkos_malloc( + "HIPSpace::ScratchMemory", current_size); + } + if (bytes > current_size) { + current_size = bytes; + ptr = Kokkos::kokkos_realloc(ptr, + current_size); + } + if ((bytes < current_size) && (force_shrink)) { + current_size = bytes; + Kokkos::kokkos_free(ptr); + ptr = Kokkos::kokkos_malloc( + "HIPSpace::ScratchMemory", current_size); + } + return ptr; +} + +} // namespace Impl +} // namespace Kokkos + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ +namespace Kokkos { +namespace Experimental { + +// HIP::size_type HIP::detect_device_count() +//{ return Impl::HIPInternalDevices::singleton().m_hipDevCount ; } + +int HIP::concurrency() { + // FIXME_HIP + // MI60: ThreadsPerComputeUnit*ComputeUnits/ShaderEngine*ShaderEngines) + return 2536 * 16 * 4; +} +int HIP::impl_is_initialized() { + return Impl::HIPInternal::singleton().is_initialized(); +} + +void HIP::impl_initialize(const HIP::SelectDevice config) { + Impl::HIPInternal::singleton().initialize(config.hip_device_id); + +#if defined(KOKKOS_ENABLE_PROFILING) + Kokkos::Profiling::initialize(); +#endif +} + +void HIP::impl_finalize() { + Impl::HIPInternal::singleton().finalize(); + +#if defined(KOKKOS_ENABLE_PROFILING) + Kokkos::Profiling::finalize(); +#endif +} + +HIP::HIP() : m_space_instance(&Impl::HIPInternal::singleton()) { + Impl::HIPInternal::singleton().verify_is_initialized( + "HIP instance constructor"); +} + +// HIP::HIP( const int instance_id ) +// : m_device( Impl::HIPInternal::singleton().m_hipDev ) +//{} + +void HIP::print_configuration(std::ostream& s, const bool) { + Impl::HIPInternal::singleton().print_configuration(s); +} + +void HIP::fence() const { HIP_SAFE_CALL(hipDeviceSynchronize()); } + +int HIP::hip_device() const { return impl_internal_space_instance()->m_hipDev; } +const char* HIP::name() { return "HIP"; } + +} // namespace Experimental +} // namespace Kokkos diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Team.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Team.hpp new file mode 100644 index 0000000000..b3c4f4609b --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Team.hpp @@ -0,0 +1,1106 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HIP_TEAM_HPP +#define KOKKOS_HIP_TEAM_HPP + +#include + +#if defined(__HIPCC__) + +#include +#include + +#include +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template +struct HIPJoinFunctor { + typedef Type value_type; + + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type& update, + volatile const value_type& input) { + update += input; + } +}; + +/**\brief Team member_type passed to TeamPolicy or TeamTask closures. + * + * HIP thread blocks for team closures are dimensioned as: + * hipBlockDim_x == number of "vector lanes" per "thread" + * hipBlockDim_y == number of "threads" per team + * hipBlockDim_z == number of teams in a block + * where + * A set of teams exactly fill a warp OR a team is the whole block + * ( 0 == WarpSize % ( hipBlockDim_x * hipBlockDim_y ) ) + * OR + * ( 1 == hipBlockDim_z ) + + * Thus when 1 < hipBlockDim_z the team is warp-synchronous + * and __syncthreads should not be called in team collectives. + * + * When multiple teams are mapped onto a single block then the + * total available shared memory must be partitioned among teams. + */ +class HIPTeamMember { + public: + using execution_space = Kokkos::Experimental::HIP; + using scratch_memory_space = execution_space::scratch_memory_space; + + private: + mutable void* m_team_reduce; + scratch_memory_space m_team_shared; + int m_team_reduce_size; + int m_league_rank; + int m_league_size; + + public: + KOKKOS_INLINE_FUNCTION + const execution_space::scratch_memory_space& team_shmem() const { + return m_team_shared.set_team_thread_mode(0, 1, 0); + } + + KOKKOS_INLINE_FUNCTION + const execution_space::scratch_memory_space& team_scratch( + const int& level) const { + return m_team_shared.set_team_thread_mode(level, 1, 0); + } + + KOKKOS_INLINE_FUNCTION + const execution_space::scratch_memory_space& thread_scratch( + const int& level) const { + return m_team_shared.set_team_thread_mode(level, team_size(), team_rank()); + } + + KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank; } + KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size; } + KOKKOS_INLINE_FUNCTION int team_rank() const { +#ifdef __HIP_DEVICE_COMPILE__ + return hipThreadIdx_y; +#else + return 0; +#endif + } + + KOKKOS_INLINE_FUNCTION int team_size() const { +#ifdef __HIP_DEVICE_COMPILE__ + return hipBlockDim_y; +#else + return 1; +#endif + } + + KOKKOS_INLINE_FUNCTION void team_barrier() const { +#ifdef __HIP_DEVICE_COMPILE__ + if (1 == hipBlockDim_z) + __syncthreads(); // team == block + else + __threadfence_block(); // team <= warp +#endif + } + + //-------------------------------------------------------------------------- + + template + KOKKOS_INLINE_FUNCTION void team_broadcast(ValueType& val, + const int& thread_id) const { +#ifdef __HIP_DEVICE_COMPILE__ + if (1 == hipBlockDim_z) { // team == block + __syncthreads(); + // Wait for shared data write until all threads arrive here + if (hipThreadIdx_x == 0u && + hipThreadIdx_y == static_cast(thread_id)) { + *(reinterpret_cast(m_team_reduce)) = val; + } + __syncthreads(); // Wait for shared data read until root thread writes + val = *(reinterpret_cast(m_team_reduce)); + } else { // team <= warp + ValueType tmp(val); // input might not be a register variable + ::Kokkos::Experimental::Impl::in_place_shfl( + val, tmp, hipBlockDim_x * thread_id, hipBlockDim_x * hipBlockDim_y); + } +#else + (void)val; + (void)thread_id; +#endif + } + + template + KOKKOS_INLINE_FUNCTION void team_broadcast(Closure const& f, ValueType& val, + const int& thread_id) const { +#ifdef __HIP_DEVICE_COMPILE__ + f(val); + + if (1 == hipBlockDim_z) { // team == block + __syncthreads(); + // Wait for shared data write until all threads arrive here + if (hipThreadIdx_x == 0u && + hipThreadIdx_y == static_cast(thread_id)) { + *(reinterpret_cast(m_team_reduce)) = val; + } + __syncthreads(); // Wait for shared data read until root thread writes + val = *(reinterpret_cast(m_team_reduce)); + } else { // team <= warp + ValueType tmp(val); // input might not be a register variable + ::Kokkos::Experimental::Impl::in_place_shfl( + val, tmp, hipBlockDim_x * thread_id, hipBlockDim_x * hipBlockDim_y); + } +#else + (void)f; + (void)val; + (void)thread_id; +#endif + } + + //-------------------------------------------------------------------------- + /**\brief Reduction across a team + * + * Mapping of teams onto blocks: + * hipBlockDim_x is "vector lanes" + * hipBlockDim_y is team "threads" + * hipBlockDim_z is number of teams per block + * + * Requires: + * hipBlockDim_x is power two + * hipBlockDim_x <= HIPTraits::WarpSize + * ( 0 == HIPTraits::WarpSize % ( hipBlockDim_x * hipBlockDim_y ) + * OR + * ( 1 == hipBlockDim_z ) + */ + template + KOKKOS_INLINE_FUNCTION + typename std::enable_if::value>::type + team_reduce(ReducerType const& reducer) const noexcept { + team_reduce(reducer, reducer.reference()); + } + + template + KOKKOS_INLINE_FUNCTION + typename std::enable_if::value>::type + team_reduce(ReducerType const& reducer, + typename ReducerType::value_type& value) const noexcept { +#ifdef __HIP_DEVICE_COMPILE__ + hip_intra_block_reduction(reducer, value, hipBlockDim_y); +#else + (void)reducer; + (void)value; +#endif + } + + //-------------------------------------------------------------------------- + /** \brief Intra-team exclusive prefix sum with team_rank() ordering + * with intra-team non-deterministic ordering accumulation. + * + * The global inter-team accumulation value will, at the end of the + * league's parallel execution, be the scan's total. + * Parallel execution ordering of the league's teams is non-deterministic. + * As such the base value for each team's scan operation is similarly + * non-deterministic. + */ + template + KOKKOS_INLINE_FUNCTION Type team_scan(const Type& value, + Type* const global_accum) const { +#ifdef __HIP_DEVICE_COMPILE__ + Type* const base_data = reinterpret_cast(m_team_reduce); + + __syncthreads(); // Don't write in to shared data until all threads have + // entered this function + + if (0 == hipThreadIdx_y) { + base_data[0] = 0; + } + + base_data[hipThreadIdx_y + 1] = value; + + Impl::hip_intra_block_reduce_scan, void>( + Impl::HIPJoinFunctor(), base_data + 1); + + if (global_accum) { + if (hipBlockDim_y == hipThreadIdx_y + 1) { + base_data[hipBlockDim_y] = + atomic_fetch_add(global_accum, base_data[hipBlockDim_y]); + } + __syncthreads(); // Wait for atomic + base_data[hipThreadIdx_y] += base_data[hipBlockDim_y]; + } + + return base_data[hipThreadIdx_y]; +#else + (void)value; + (void)global_accum; + return Type(); +#endif + } + + /** \brief Intra-team exclusive prefix sum with team_rank() ordering. + * + * The highest rank thread can compute the reduction total as + * reduction_total = dev.team_scan( value ) + value ; + */ + template + KOKKOS_INLINE_FUNCTION Type team_scan(const Type& value) const { + return this->template team_scan(value, 0); + } + + //---------------------------------------- + + template + KOKKOS_INLINE_FUNCTION static + typename std::enable_if::value>::type + vector_reduce(ReducerType const& reducer) { + vector_reduce(reducer, reducer.reference()); + } + + template + KOKKOS_INLINE_FUNCTION static + typename std::enable_if::value>::type + vector_reduce(ReducerType const& reducer, + typename ReducerType::value_type& value) { +#ifdef __HIP_DEVICE_COMPILE__ + if (hipBlockDim_x == 1) return; + + // Intra vector lane shuffle reduction: + typename ReducerType::value_type tmp(value); + typename ReducerType::value_type tmp2 = tmp; + + int constexpr warp_size = ::Kokkos::Experimental::Impl::HIPTraits::WarpSize; + unsigned mask = + hipBlockDim_x == warp_size + ? 0xffffffff + : ((1 << hipBlockDim_x) - 1) + << ((hipThreadIdx_y % (warp_size / hipBlockDim_x)) * + hipBlockDim_x); + + for (int i = hipBlockDim_x; (i >>= 1);) { + ::Kokkos::Experimental::Impl::in_place_shfl_down(tmp2, tmp, i, + hipBlockDim_x, mask); + if (static_cast(hipThreadIdx_x) < i) { + reducer.join(tmp, tmp2); + } + } + + // Broadcast from root lane to all other lanes. + // Cannot use "butterfly" algorithm to avoid the broadcast + // because floating point summation is not associative + // and thus different threads could have different results. + + ::Kokkos::Experimental::Impl::in_place_shfl(tmp2, tmp, 0, hipBlockDim_x, + mask); + value = tmp2; + reducer.reference() = tmp2; +#else + (void)reducer; + (void)value; +#endif + } + + //-------------------------------------------------------------------------- + /**\brief Global reduction across all blocks + * + * Return !0 if reducer contains the final value + */ + template + KOKKOS_INLINE_FUNCTION static + typename std::enable_if::value, int>::type + global_reduce(ReducerType const& reducer, int* const global_scratch_flags, + void* const global_scratch_space, void* const shmem, + int const shmem_size) { +#ifdef __HIP_COMPILE_DEVICE__ + + typedef typename ReducerType::value_type value_type; + typedef value_type volatile* pointer_type; + + // Number of shared memory entries for the reduction: + const int nsh = shmem_size / sizeof(value_type); + + // Number of HIP threads in the block, rank within the block + const int nid = hipBlockDim_x * hipBlockDim_y * hipBlockDim_z; + const int tid = + hipThreadIdx_x + + hipBlockDim_x * (hipThreadIdx_y + hipBlockDim_y * hipThreadIdx_z); + + // Reduces within block using all available shared memory + // Contributes if it is the root "vector lane" + + // wn == number of warps in the block + // wx == which lane within the warp + // wy == which warp within the block + + const int wn = + (nid + HIPTraits::WarpIndexMask) >> HIPTraits::WarpIndexShift; + const int wx = tid & HIPTraits::WarpIndexMask; + const int wy = tid >> HIPTraits::WarpIndexShift; + + //------------------------ + { // Intra warp shuffle reduction from contributing CUDA threads + + value_type tmp(reducer.reference()); + + int constexpr warp_size = + ::Kokkos::Experimental::Impl::HIPTraits::WarpSize; + for (int i = warp_size; static_cast(hipBlockDim_x) <= (i >>= 1);) { + Impl::in_place_shfl_down(reducer.reference(), tmp, i, warp_size); + + // Root of each vector lane reduces "thread" contribution + if (0 == hipThreadIdx_x && wx < i) { + reducer.join(&tmp, reducer.data()); + } + } + + // Reduce across warps using shared memory. + // Number of warps may not be power of two. + + __syncthreads(); // Wait before shared data write + + // Number of shared memory entries for the reduction + // is at most one per warp + const int nentry = wn < nsh ? wn : nsh; + + if (0 == wx && wy < nentry) { + // Root thread of warp 'wy' has warp's value to contribute + (reinterpret_cast(shmem))[wy] = tmp; + } + + __syncthreads(); // Wait for write to be visible to block + + // When more warps than shared entries + // then warps must take turns joining their contribution + // to the designated shared memory entry. + for (int i = nentry; i < wn; i += nentry) { + const int k = wy - i; + + if (0 == wx && i <= wy && k < nentry) { + // Root thread of warp 'wy' has warp's value to contribute + reducer.join((reinterpret_cast(shmem)) + k, &tmp); + } + + __syncthreads(); // Wait for write to be visible to block + } + + // One warp performs the inter-warp reduction: + + if (0 == wy) { + // Start fan-in at power of two covering nentry + + for (int i = (1 << (32 - __clz(nentry - 1))); (i >>= 1);) { + const int k = wx + i; + if (wx < i && k < nentry) { + reducer.join((reinterpret_cast(shmem)) + wx, + (reinterpret_cast(shmem)) + k); + __threadfence_block(); // Wait for write to be visible to warp + } + } + } + } + //------------------------ + { // Write block's value to global_scratch_memory + + int last_block = 0; + + if (0 == wx) { + reducer.copy((reinterpret_cast(global_scratch_space)) + + hipBlockIdx_x * reducer.length(), + reducer.data()); + + __threadfence(); // Wait until global write is visible. + + last_block = static_cast(hipGridDim_x) == + 1 + Kokkos::atomic_fetch_add(global_scratch_flags, 1); + + // If last block then reset count + if (last_block) *global_scratch_flags = 0; + } + + // FIXME hip does not support __syncthreads_or so we need to do it by hand + // last_block = __syncthreads_or(last_block); + + __shared__ int last_block_shared; + if (last_block) last_block_shared = last_block; + __threadfence_block(); + + if (!last_block_shared) return 0; + } + //------------------------ + // Last block reads global_scratch_memory into shared memory. + + const int nentry = nid < hipGridDim_x + ? (nid < nsh ? nid : nsh) + : (hipGridDim_x < nsh ? hipGridDim_x : nsh); + + // nentry = min( nid , nsh , gridDim.x ) + + // whole block reads global memory into shared memory: + + if (tid < nentry) { + const int offset = tid * reducer.length(); + + reducer.copy( + (reinterpret_cast(shmem)) + offset, + (reinterpret_cast(global_scratch_space)) + offset); + + for (int i = nentry + tid; i < static_cast(hipGridDim_x); + i += nentry) { + reducer.join((reinterpret_cast(shmem)) + offset, + (reinterpret_cast(global_scratch_space)) + + i * reducer.length()); + } + } + + __syncthreads(); // Wait for writes to be visible to block + + if (0 == wy) { + // Iterate to reduce shared memory to single warp fan-in size + + int constexpr warp_size = + ::Kokkos::Experimental::Impl::HIPTraits::WarpSize; + const int nreduce = warp_size < nentry ? warp_size : nentry; + + if (wx < nreduce && nreduce < nentry) { + for (int i = nreduce + wx; i < nentry; i += nreduce) { + reducer.join(((pointer_type)shmem) + wx, ((pointer_type)shmem) + i); + } + __threadfence_block(); // Wait for writes to be visible to warp + } + + // Start fan-in at power of two covering nentry + + for (int i = (1 << (warp_size - __clz(nreduce - 1))); (i >>= 1);) { + const int k = wx + i; + if (wx < i && k < nreduce) { + reducer.join((reinterpret_cast(shmem)) + wx, + (reinterpret_cast(shmem)) + k); + __threadfence_block(); // Wait for writes to be visible to warp + } + } + + if (0 == wx) { + reducer.copy(reducer.data(), reinterpret_cast(shmem)); + return 1; + } + } + return 0; + +#else + (void)reducer; + (void)global_scratch_flags; + (void)shmem; + (void)global_scratch_space; + (void)shmem_size; + return 0; +#endif + } + + //---------------------------------------- + // Private for the driver + + KOKKOS_INLINE_FUNCTION + HIPTeamMember(void* shared, const int shared_begin, const int shared_size, + void* scratch_level_1_ptr, const int scratch_level_1_size, + const int arg_league_rank, const int arg_league_size) + : m_team_reduce(shared), + m_team_shared(((char*)shared) + shared_begin, shared_size, + scratch_level_1_ptr, scratch_level_1_size), + m_team_reduce_size(shared_begin), + m_league_rank(arg_league_rank), + m_league_size(arg_league_size) {} + + public: + // Declare to avoid unused private member warnings which are trigger + // when SFINAE excludes the member function which uses these variables + // Making another class a friend also surpresses these warnings + bool impl_avoid_sfinae_warning() const noexcept { + return m_team_reduce_size > 0 && m_team_reduce != nullptr; + } +}; + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template +struct TeamThreadRangeBoundariesStruct { + typedef iType index_type; + const HIPTeamMember& member; + const iType start; + const iType end; + + KOKKOS_INLINE_FUNCTION + TeamThreadRangeBoundariesStruct(const HIPTeamMember& thread_, iType count) + : member(thread_), start(0), end(count) {} + + KOKKOS_INLINE_FUNCTION + TeamThreadRangeBoundariesStruct(const HIPTeamMember& thread_, iType begin_, + iType end_) + : member(thread_), start(begin_), end(end_) {} +}; + +template +struct TeamVectorRangeBoundariesStruct { + typedef iType index_type; + const HIPTeamMember& member; + const iType start; + const iType end; + + KOKKOS_INLINE_FUNCTION + TeamVectorRangeBoundariesStruct(const HIPTeamMember& thread_, + const iType& count) + : member(thread_), start(0), end(count) {} + + KOKKOS_INLINE_FUNCTION + TeamVectorRangeBoundariesStruct(const HIPTeamMember& thread_, + const iType& begin_, const iType& end_) + : member(thread_), start(begin_), end(end_) {} +}; + +template +struct ThreadVectorRangeBoundariesStruct { + typedef iType index_type; + const index_type start; + const index_type end; + + KOKKOS_INLINE_FUNCTION + ThreadVectorRangeBoundariesStruct(const HIPTeamMember, index_type count) + : start(static_cast(0)), end(count) {} + + KOKKOS_INLINE_FUNCTION + ThreadVectorRangeBoundariesStruct(index_type count) + : start(static_cast(0)), end(count) {} + + KOKKOS_INLINE_FUNCTION + ThreadVectorRangeBoundariesStruct(const HIPTeamMember, index_type arg_begin, + index_type arg_end) + : start(arg_begin), end(arg_end) {} + + KOKKOS_INLINE_FUNCTION + ThreadVectorRangeBoundariesStruct(index_type arg_begin, index_type arg_end) + : start(arg_begin), end(arg_end) {} +}; + +} // namespace Impl + +template +KOKKOS_INLINE_FUNCTION + Impl::TeamThreadRangeBoundariesStruct + TeamThreadRange(const Impl::HIPTeamMember& thread, iType count) { + return Impl::TeamThreadRangeBoundariesStruct( + thread, count); +} + +template +KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct< + typename std::common_type::type, Impl::HIPTeamMember> +TeamThreadRange(const Impl::HIPTeamMember& thread, iType1 begin, iType2 end) { + typedef typename std::common_type::type iType; + return Impl::TeamThreadRangeBoundariesStruct( + thread, iType(begin), iType(end)); +} + +template +KOKKOS_INLINE_FUNCTION + Impl::TeamVectorRangeBoundariesStruct + TeamVectorRange(const Impl::HIPTeamMember& thread, const iType& count) { + return Impl::TeamVectorRangeBoundariesStruct( + thread, count); +} + +template +KOKKOS_INLINE_FUNCTION Impl::TeamVectorRangeBoundariesStruct< + typename std::common_type::type, Impl::HIPTeamMember> +TeamVectorRange(const Impl::HIPTeamMember& thread, const iType1& begin, + const iType2& end) { + typedef typename std::common_type::type iType; + return Impl::TeamVectorRangeBoundariesStruct( + thread, iType(begin), iType(end)); +} + +template +KOKKOS_INLINE_FUNCTION + Impl::ThreadVectorRangeBoundariesStruct + ThreadVectorRange(const Impl::HIPTeamMember& thread, iType count) { + return Impl::ThreadVectorRangeBoundariesStruct( + thread, count); +} + +template +KOKKOS_INLINE_FUNCTION + Impl::ThreadVectorRangeBoundariesStruct + ThreadVectorRange(const Impl::HIPTeamMember& thread, iType arg_begin, + iType arg_end) { + return Impl::ThreadVectorRangeBoundariesStruct( + thread, arg_begin, arg_end); +} + +KOKKOS_INLINE_FUNCTION +Impl::ThreadSingleStruct PerTeam( + const Impl::HIPTeamMember& thread) { + return Impl::ThreadSingleStruct(thread); +} + +KOKKOS_INLINE_FUNCTION +Impl::VectorSingleStruct PerThread( + const Impl::HIPTeamMember& thread) { + return Impl::VectorSingleStruct(thread); +} + +//---------------------------------------------------------------------------- + +/** \brief Inter-thread parallel_for. + * + * Executes closure(iType i) for each i=[0..N). + * + * The range [0..N) is mapped to all threads of the the calling thread team. + */ +template +KOKKOS_INLINE_FUNCTION void parallel_for( + const Impl::TeamThreadRangeBoundariesStruct& + loop_boundaries, + const Closure& closure) { +#ifdef __HIP_DEVICE_COMPILE__ + for (iType i = loop_boundaries.start + hipThreadIdx_y; + i < loop_boundaries.end; i += hipBlockDim_y) + closure(i); +#else + (void)loop_boundaries; + (void)closure; +#endif +} + +//---------------------------------------------------------------------------- + +/** \brief Inter-thread parallel_reduce with a reducer. + * + * Executes closure(iType i, ValueType & val) for each i=[0..N) + * + * The range [0..N) is mapped to all threads of the + * calling thread team and a summation of val is + * performed and put into result. + */ +template +KOKKOS_INLINE_FUNCTION + typename std::enable_if::value>::type + parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct< + iType, Impl::HIPTeamMember>& loop_boundaries, + const Closure& closure, const ReducerType& reducer) { +#ifdef __HIP_DEVICE_COMPILE__ + typename ReducerType::value_type value; + reducer.init(value); + + for (iType i = loop_boundaries.start + hipThreadIdx_y; + i < loop_boundaries.end; i += hipBlockDim_y) { + closure(i, value); + } + + loop_boundaries.member.team_reduce(reducer, value); +#else + (void)loop_boundaries; + (void)closure; + (void)reducer; +#endif +} + +/** \brief Inter-thread parallel_reduce assuming summation. + * + * Executes closure(iType i, ValueType & val) for each i=[0..N) + * + * The range [0..N) is mapped to all threads of the + * calling thread team and a summation of val is + * performed and put into result. + */ +template +KOKKOS_INLINE_FUNCTION + typename std::enable_if::value>::type + parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct< + iType, Impl::HIPTeamMember>& loop_boundaries, + const Closure& closure, ValueType& result) { +#ifdef __HIP_DEVICE_COMPILE__ + ValueType val; + Kokkos::Sum reducer(val); + + reducer.init(reducer.reference()); + + for (iType i = loop_boundaries.start + hipThreadIdx_y; + i < loop_boundaries.end; i += hipBlockDim_y) { + closure(i, val); + } + + loop_boundaries.member.team_reduce(reducer, val); + result = reducer.reference(); +#else + (void)loop_boundaries; + (void)closure; + (void)result; +#endif +} + +template +KOKKOS_INLINE_FUNCTION void parallel_for( + const Impl::TeamVectorRangeBoundariesStruct& + loop_boundaries, + const Closure& closure) { +#ifdef __HIP_DEVICE_COMPILE__ + for (iType i = loop_boundaries.start + hipThreadIdx_y * hipBlockDim_x + + hipThreadIdx_x; + i < loop_boundaries.end; i += hipBlockDim_y * hipBlockDim_x) + closure(i); +#else + (void)loop_boundaries; + (void)closure; +#endif +} + +template +KOKKOS_INLINE_FUNCTION + typename std::enable_if::value>::type + parallel_reduce(const Impl::TeamVectorRangeBoundariesStruct< + iType, Impl::HIPTeamMember>& loop_boundaries, + const Closure& closure, const ReducerType& reducer) { +#ifdef __HIP_DEVICE_COMPILE__ + typename ReducerType::value_type value; + reducer.init(value); + + for (iType i = loop_boundaries.start + hipThreadIdx_y * hipBlockDim_x + + hipThreadIdx_x; + i < loop_boundaries.end; i += hipBlockDim_y * hipBlockDim_x) { + closure(i, value); + } + + loop_boundaries.member.vector_reduce(reducer, value); + loop_boundaries.member.team_reduce(reducer, value); +#else + (void)loop_boundaries; + (void)closure; + (void)reducer; +#endif +} + +template +KOKKOS_INLINE_FUNCTION + typename std::enable_if::value>::type + parallel_reduce(const Impl::TeamVectorRangeBoundariesStruct< + iType, Impl::HIPTeamMember>& loop_boundaries, + const Closure& closure, ValueType& result) { +#ifdef __HIP_DEVICE_COMPILE__ + ValueType val; + Kokkos::Sum reducer(val); + + reducer.init(reducer.reference()); + + for (iType i = loop_boundaries.start + hipThreadIdx_y * hipBlockDim_x + + hipThreadIdx_x; + i < loop_boundaries.end; i += hipBlockDim_y * hipBlockDim_x) { + closure(i, val); + } + + loop_boundaries.member.vector_reduce(reducer); + loop_boundaries.member.team_reduce(reducer); + result = reducer.reference(); +#else + (void)loop_boundaries; + (void)closure; + (void)result; +#endif +} + +//---------------------------------------------------------------------------- + +/** \brief Intra-thread vector parallel_for. + * + * Executes closure(iType i) for each i=[0..N) + * + * The range [0..N) is mapped to all vector lanes of the the calling thread. + */ +template +KOKKOS_INLINE_FUNCTION void parallel_for( + const Impl::ThreadVectorRangeBoundariesStruct& + loop_boundaries, + const Closure& closure) { +#ifdef __HIP_DEVICE_COMPILE__ + for (iType i = loop_boundaries.start + hipThreadIdx_x; + i < loop_boundaries.end; i += hipBlockDim_x) { + closure(i); + } +#else + (void)loop_boundaries; + (void)closure; +#endif +} + +//---------------------------------------------------------------------------- + +/** \brief Intra-thread vector parallel_reduce. + * + * Calls closure(iType i, ValueType & val) for each i=[0..N). + * + * The range [0..N) is mapped to all vector lanes of + * the calling thread and a reduction of val is performed using += + * and output into result. + * + * The identity value for the += operator is assumed to be the default + * constructed value. + */ +template +KOKKOS_INLINE_FUNCTION + typename std::enable_if::value>::type + parallel_reduce(Impl::ThreadVectorRangeBoundariesStruct< + iType, Impl::HIPTeamMember> const& loop_boundaries, + Closure const& closure, ReducerType const& reducer) { +#ifdef __HIP_DEVICE_COMPILE__ + reducer.init(reducer.reference()); + + for (iType i = loop_boundaries.start + hipThreadIdx_x; + i < loop_boundaries.end; i += hipBlockDim_x) { + closure(i, reducer.reference()); + } + + Impl::HIPTeamMember::vector_reduce(reducer); +#else + (void)loop_boundaries; + (void)closure; + (void)reducer; +#endif +} + +/** \brief Intra-thread vector parallel_reduce. + * + * Calls closure(iType i, ValueType & val) for each i=[0..N). + * + * The range [0..N) is mapped to all vector lanes of + * the calling thread and a reduction of val is performed using += + * and output into result. + * + * The identity value for the += operator is assumed to be the default + * constructed value. + */ +template +KOKKOS_INLINE_FUNCTION + typename std::enable_if::value>::type + parallel_reduce(Impl::ThreadVectorRangeBoundariesStruct< + iType, Impl::HIPTeamMember> const& loop_boundaries, + Closure const& closure, ValueType& result) { +#ifdef __HIP_DEVICE_COMPILE__ + result = ValueType(); + + for (iType i = loop_boundaries.start + hipThreadIdx_x; + i < loop_boundaries.end; i += hipBlockDim_x) { + closure(i, result); + } + + Impl::HIPTeamMember::vector_reduce(Kokkos::Sum(result)); +#else + (void)loop_boundaries; + (void)closure; + (void)result; +#endif +} + +//---------------------------------------------------------------------------- + +/** \brief Intra-thread vector parallel exclusive prefix sum. + * + * Executes closure(iType i, ValueType & val, bool final) for each i=[0..N) + * + * The range [0..N) is mapped to all vector lanes in the + * thread and a scan operation is performed. + * The last call to closure has final == true. + */ +template +KOKKOS_INLINE_FUNCTION void parallel_scan( + const Impl::ThreadVectorRangeBoundariesStruct& + loop_boundaries, + const Closure& closure) { +#ifdef __HIP_DEVICE_COMPILE__ + // Extract value_type from closure + + using value_type = typename Kokkos::Impl::FunctorAnalysis< + Kokkos::Impl::FunctorPatternInterface::SCAN, void, Closure>::value_type; + + // Loop through boundaries by vector-length chunks + // must scan at each iteration + + value_type accum = 0; + + // All thread "lanes" must loop the same number of times. + // Determine an loop end for all thread "lanes." + // Requires: + // hipBlockDim_x is power of two and thus + // ( end % hipBlockDim_x ) == ( end & ( hipBlockDim_x - 1 ) ) + // 1 <= hipBlockDim_x <= HIPTraits::WarpSize + + int constexpr warp_size = ::Kokkos::Experimental::Impl::HIPTraits::WarpSize; + const int mask = hipBlockDim_x - 1; + const unsigned active_mask = + blockDim.x == warp_size + ? 0xffffffff + : ((1 << hipBlockDim_x) - 1) + << (hipThreadIdx_y % (warp_size / hipBlockDim_x)) * + hipBlockDim_x; + const int rem = loop_boundaries.end & mask; // == end % hipBlockDim_x + const int end = loop_boundaries.end + (rem ? hipBlockDim_x - rem : 0); + + for (int i = hipThreadIdx_x; i < end; i += hipBlockDim_x) { + value_type val = 0; + + // First acquire per-lane contributions: + if (i < loop_boundaries.end) closure(i, val, false); + + value_type sval = val; + + // Bottom up inclusive scan in triangular pattern + // where each HIP thread is the root of a reduction tree + // from the zeroth "lane" to itself. + // [t] += [t-1] if t >= 1 + // [t] += [t-2] if t >= 2 + // [t] += [t-4] if t >= 4 + // ... + + for (int j = 1; j < static_cast(hipBlockDim_x); j <<= 1) { + value_type tmp = 0; + ::Kokkos::Experimental::Impl::in_place_shfl_up( + tmp, sval, j, hipBlockDim_x, active_mask); + if (j <= static_cast(hipThreadIdx_x)) { + sval += tmp; + } + } + + // Include accumulation and remove value for exclusive scan: + val = accum + sval - val; + + // Provide exclusive scan value: + if (i < loop_boundaries.end) closure(i, val, true); + + // Accumulate the last value in the inclusive scan: + ::Kokkos::Experimental::Impl::in_place_shfl(sval, sval, mask, blockDim.x, + active_mask); + + accum += sval; + } +#else + (void)loop_boundaries; + (void)closure; +#endif +} + +} // namespace Kokkos + +namespace Kokkos { + +template +KOKKOS_INLINE_FUNCTION void single( + const Impl::VectorSingleStruct&, + const FunctorType& lambda) { +#ifdef __HIP_DEVICE_COMPILE__ + if (hipThreadIdx_x == 0) lambda(); +#else + (void)lambda; +#endif +} + +template +KOKKOS_INLINE_FUNCTION void single( + const Impl::ThreadSingleStruct&, + const FunctorType& lambda) { +#ifdef __HIP_DEVICE_COMPILE__ + if (hipThreadIdx_x == 0 && hipThreadIdx_y == 0) lambda(); +#else + (void)lambda; +#endif +} + +template +KOKKOS_INLINE_FUNCTION void single( + const Impl::VectorSingleStruct&, + const FunctorType& lambda, ValueType& val) { +#ifdef __HIP_DEVICE_COMPILE__ + int constexpr warp_size = ::Kokkos::Experimental::Impl::HIPTraits::WarpSize; + if (hipThreadIdx_x == 0) lambda(val); + unsigned mask = hipBlockDim_x == warp_size + ? 0xffffffff + : ((1 << hipBlockDim_x) - 1) + << ((hipThreadIdx_y % (warp_size / hipBlockDim_x)) * + hipBlockDim_x); + ::Kokkos::Experimental::Impl::in_place_shfl(val, val, 0, hipBlockDim_x, mask); +#else + (void)lambda; + (void)val; +#endif +} + +template +KOKKOS_INLINE_FUNCTION void single( + const Impl::ThreadSingleStruct& single_struct, + const FunctorType& lambda, ValueType& val) { + (void)single_struct; + (void)lambda; + (void)val; +#ifdef __HIP_DEVICE_COMPILE__ + if (hipThreadIdx_x == 0 && hipThreadIdx_y == 0) { + lambda(val); + } + single_struct.team_member.team_broadcast(val, 0); +#else + (void)single_struct; + (void)lambda; + (void)val; +#endif +} + +} // namespace Kokkos + +#endif /* defined( __HIPCC__ ) */ + +#endif /* #ifndef KOKKOS_CUDA_TEAM_HPP */ diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Vectorization.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Vectorization.hpp new file mode 100644 index 0000000000..58b5abb2ee --- /dev/null +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Vectorization.hpp @@ -0,0 +1,160 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HIP_VECTORIZATION_HPP +#define KOKKOS_HIP_VECTORIZATION_HPP + +#include +#include + +namespace Kokkos { +namespace Experimental { +namespace Impl { + +// Include all lanes +constexpr unsigned shfl_all_mask = 0xffffffff; + +//---------------------------------------------------------------------------- +// Shuffle operations require input to be a register (stack) variable + +// Derived implements do_shfl_op(unsigned mask, T& in, int lane, int width), +// which turns in to one of KOKKOS_IMPL_HIP_SHFL(_UP_|_DOWN_|_)MASK +// Since the logic with respect to value sizes, etc., is the same everywhere, +// put it all in one place. +template +struct in_place_shfl_op { + // CRTP boilerplate + __device__ KOKKOS_IMPL_FORCEINLINE const Derived& self() const noexcept { + return *static_cast(this); + } + + // sizeof(Scalar) == sizeof(int) case + template + // requires _assignable_from_bits + __device__ inline typename std::enable_if::type + operator()(Scalar& out, Scalar const& in, int lane_or_delta, int width, + unsigned mask = shfl_all_mask) const noexcept { + //------------------------------------------------ + reinterpret_cast(out) = self().do_shfl_op( + mask, reinterpret_cast(in), lane_or_delta, width); + //------------------------------------------------ + } + + template + __device__ inline + typename std::enable_if::type + operator()(Scalar& out, Scalar const& in, int lane_or_delta, int width, + unsigned mask = shfl_all_mask) const noexcept { + //------------------------------------------------ + reinterpret_cast(out) = self().do_shfl_op( + mask, *reinterpret_cast(&in), lane_or_delta, width); + //------------------------------------------------ + } + + // sizeof(Scalar) > sizeof(double) case + template + __device__ inline + typename std::enable_if<(sizeof(Scalar) > sizeof(double))>::type + operator()(Scalar& out, const Scalar& val, int lane_or_delta, int width, + unsigned mask = shfl_all_mask) const noexcept { + using shuffle_as_t = int; + enum : int { N = sizeof(Scalar) / sizeof(shuffle_as_t) }; + + for (int i = 0; i < N; ++i) { + reinterpret_cast(&out)[i] = self().do_shfl_op( + mask, reinterpret_cast(&val)[i], lane_or_delta, + width); + } + } +}; + +struct in_place_shfl_fn : in_place_shfl_op { + template + __device__ KOKKOS_IMPL_FORCEINLINE T do_shfl_op(unsigned mask, T& val, + int lane, int width) const + noexcept { + return KOKKOS_IMPL_HIP_SHFL_MASK(mask, val, lane, width); + } +}; + +template +__device__ KOKKOS_IMPL_FORCEINLINE void in_place_shfl(Args&&... args) noexcept { + in_place_shfl_fn{}((Args &&) args...); +} + +struct in_place_shfl_up_fn : in_place_shfl_op { + template + __device__ KOKKOS_IMPL_FORCEINLINE T do_shfl_op(unsigned mask, T& val, + int lane, int width) const + noexcept { + return KOKKOS_IMPL_HIP_SHFL_UP_MASK(mask, val, lane, width); + } +}; + +template +__device__ KOKKOS_IMPL_FORCEINLINE void in_place_shfl_up( + Args&&... args) noexcept { + in_place_shfl_up_fn{}((Args &&) args...); +} + +struct in_place_shfl_down_fn : in_place_shfl_op { + template + __device__ KOKKOS_IMPL_FORCEINLINE T do_shfl_op(unsigned mask, T& val, + int lane, int width) const + noexcept { + return KOKKOS_IMPL_HIP_SHFL_DOWN_MASK(mask, val, lane, width); + } +}; + +template +__device__ KOKKOS_IMPL_FORCEINLINE void in_place_shfl_down( + Args&&... args) noexcept { + in_place_shfl_down_fn{}((Args &&) args...); +} + +} // namespace Impl +} // namespace Experimental +} // namespace Kokkos + +#endif diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp index 0c4cca70f8..acbd1074fd 100644 --- a/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp @@ -85,6 +85,9 @@ void HPX::impl_initialize(int thread_count) { char *argv_hpx[] = {name, nullptr}; hpx::start(nullptr, argc_hpx, argv_hpx, config); +#if HPX_VERSION_FULL < 0x010400 + // This has been fixed in HPX 1.4.0. + // // NOTE: Wait for runtime to start. hpx::start returns as soon as // possible, meaning some operations are not allowed immediately // after hpx::start. Notably, hpx::stop needs state_running. This @@ -94,6 +97,7 @@ void HPX::impl_initialize(int thread_count) { rt = hpx::get_runtime_ptr(); hpx::util::yield_while( [rt]() { return rt->get_state() < hpx::state_running; }); +#endif m_hpx_initialized = true; } diff --git a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp index 7981c04b4f..3195dbdedf 100644 --- a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp +++ b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp @@ -63,6 +63,10 @@ #include #endif +#if defined(__HIPCC__) && defined(KOKKOS_ENABLE_HIP) +#include +#endif + namespace Kokkos { // ------------------------------------------------------------------ // @@ -79,7 +83,8 @@ enum class Iterate template struct default_outer_direction { using type = Iterate; -#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_ROCM) +#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_ROCM) || \ + defined(KOKKOS_ENABLE_HIP) static constexpr Iterate value = Iterate::Left; #else static constexpr Iterate value = Iterate::Right; @@ -89,7 +94,8 @@ struct default_outer_direction { template struct default_inner_direction { using type = Iterate; -#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_ROCM) +#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_ROCM) || \ + defined(KOKKOS_ENABLE_HIP) static constexpr Iterate value = Iterate::Left; #else static constexpr Iterate value = Iterate::Right; @@ -256,6 +262,10 @@ struct MDRangePolicy : public Kokkos::Impl::PolicyTraits { #if defined(KOKKOS_ENABLE_ROCM) && !std::is_same::value +#endif +#if defined(KOKKOS_ENABLE_HIP) + && !std::is_same::value #endif ) { index_type span; @@ -275,7 +285,7 @@ struct MDRangePolicy : public Kokkos::Impl::PolicyTraits { m_prod_tile_dims *= m_tile[i]; } } -#if defined(KOKKOS_ENABLE_CUDA) +#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) else // Cuda { index_type span; @@ -287,15 +297,21 @@ struct MDRangePolicy : public Kokkos::Impl::PolicyTraits { rank_start = rank - 1; rank_end = -1; } + bool is_cuda_exec_space = +#if defined(KOKKOS_ENABLE_CUDA) + std::is_same::value; +#else + false; +#endif for (int i = rank_start; i != rank_end; i += increment) { span = m_upper[i] - m_lower[i]; if (m_tile[i] <= 0) { - // TODO: determine what is a good default tile size for cuda + // TODO: determine what is a good default tile size for cuda and HIP // may be rank dependent if (((int)inner_direction == (int)Right && (i < rank - 1)) || ((int)inner_direction == (int)Left && (i > 0))) { if (m_prod_tile_dims < 256) { - m_tile[i] = 2; + m_tile[i] = (is_cuda_exec_space) ? 2 : 4; } else { m_tile[i] = 1; } @@ -311,13 +327,18 @@ struct MDRangePolicy : public Kokkos::Impl::PolicyTraits { if (m_prod_tile_dims > 1024) { // Match Cuda restriction for ParallelReduce; 1024,1024,64 // max per dim (Kepler), but product num_threads < 1024 - printf(" Tile dimensions exceed Cuda limits\n"); - Kokkos::abort( - " Cuda ExecSpace Error: MDRange tile dims exceed maximum number of " - "threads per block - choose smaller tile dims"); - // Kokkos::Impl::throw_runtime_exception( " Cuda ExecSpace Error: - // MDRange tile dims exceed maximum number of threads per block - choose - // smaller tile dims"); + if (is_cuda_exec_space) { + printf(" Tile dimensions exceed Cuda limits\n"); + Kokkos::abort( + " Cuda ExecSpace Error: MDRange tile dims exceed maximum number " + "of " + "threads per block - choose smaller tile dims"); + } else { + printf(" Tile dimensions exceed HIP limits\n"); + Kokkos::abort( + "HIP ExecSpace Error: MDRange tile dims exceed maximum number of " + "threads per block - choose smaller tile dims"); + } } } #endif @@ -396,6 +417,10 @@ struct MDRangePolicy : public Kokkos::Impl::PolicyTraits { #if defined(KOKKOS_ENABLE_ROCM) && !std::is_same::value +#endif +#if defined(KOKKOS_ENABLE_HIP) + && !std::is_same::value #endif ) { index_type span; @@ -415,8 +440,8 @@ struct MDRangePolicy : public Kokkos::Impl::PolicyTraits { m_prod_tile_dims *= m_tile[i]; } } -#if defined(KOKKOS_ENABLE_CUDA) - else // Cuda +#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) + else // Cuda or HIP { index_type span; int increment = 1; @@ -451,13 +476,17 @@ struct MDRangePolicy : public Kokkos::Impl::PolicyTraits { if (m_prod_tile_dims > 1024) { // Match Cuda restriction for ParallelReduce; 1024,1024,64 // max per dim (Kepler), but product num_threads < 1024 +#if defined(KOKKOS_ENABLE_CUDA) printf(" Tile dimensions exceed Cuda limits\n"); Kokkos::abort( " Cuda ExecSpace Error: MDRange tile dims exceed maximum number of " "threads per block - choose smaller tile dims"); - // Kokkos::Impl::throw_runtime_exception( " Cuda ExecSpace Error: - // MDRange tile dims exceed maximum number of threads per block - choose - // smaller tile dims"); +#else + printf(" Tile dimensions exceed HIP limits\n"); + Kokkos::abort( + " HIP ExecSpace Error: MDRange tile dims exceed maximum number of " + "threads per block - choose smaller tile dims"); +#endif } } #endif diff --git a/lib/kokkos/core/src/Kokkos_Array.hpp b/lib/kokkos/core/src/Kokkos_Array.hpp index 88e7883cb9..d830616bd6 100644 --- a/lib/kokkos/core/src/Kokkos_Array.hpp +++ b/lib/kokkos/core/src/Kokkos_Array.hpp @@ -159,22 +159,21 @@ struct Array { return &m_internal_implementation_private_member_data[0]; } -#ifdef KOKKOS_IMPL_ROCM_CLANG_WORKAROUND +#ifdef KOKKOS_IMPL_HIP_CLANG_WORKAROUND // Do not default unless move and move-assignment are also defined - KOKKOS_INLINE_FUNCTION - ~Array() = default; - Array() = default; - Array(const Array&) = default; - Array& operator=(const Array&) = default; + KOKKOS_DEFAULTED_FUNCTION ~Array() = default; + KOKKOS_DEFAULTED_FUNCTION Array() = default; + KOKKOS_DEFAULTED_FUNCTION Array(const Array&) = default; + KOKKOS_DEFAULTED_FUNCTION Array& operator=(const Array&) = default; // Some supported compilers are not sufficiently C++11 compliant // for default move constructor and move assignment operator. - Array(Array&&) = default; - Array& operator=(Array&&) = default; + KOKKOS_DEFAULTED_FUNCTION Array(Array&&) = default; + KOKKOS_DEFAULTED_FUNCTION Array& operator=(Array&&) = default; KOKKOS_INLINE_FUNCTION Array(const std::initializer_list& vals) { - for (int i = 0; i < N; i++) { + for (size_t i = 0; i < N; i++) { m_internal_implementation_private_member_data[i] = vals.begin()[i]; } } @@ -217,17 +216,10 @@ struct Array { KOKKOS_INLINE_FUNCTION pointer data() { return pointer(0); } KOKKOS_INLINE_FUNCTION const_pointer data() const { return const_pointer(0); } -#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND - KOKKOS_INLINE_FUNCTION ~Array() {} - KOKKOS_INLINE_FUNCTION Array() {} - KOKKOS_INLINE_FUNCTION Array(const Array&) {} - KOKKOS_INLINE_FUNCTION Array& operator=(const Array&) {} -#else - KOKKOS_INLINE_FUNCTION ~Array() = default; - KOKKOS_INLINE_FUNCTION Array() = default; - KOKKOS_INLINE_FUNCTION Array(const Array&) = default; - KOKKOS_INLINE_FUNCTION Array& operator=(const Array&) = default; -#endif + KOKKOS_DEFAULTED_FUNCTION ~Array() = default; + KOKKOS_DEFAULTED_FUNCTION Array() = default; + KOKKOS_DEFAULTED_FUNCTION Array(const Array&) = default; + KOKKOS_DEFAULTED_FUNCTION Array& operator=(const Array&) = default; // Some supported compilers are not sufficiently C++11 compliant // for default move constructor and move assignment operator. @@ -281,13 +273,9 @@ struct Array::contiguous> { KOKKOS_INLINE_FUNCTION pointer data() { return m_elem; } KOKKOS_INLINE_FUNCTION const_pointer data() const { return m_elem; } -#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND - KOKKOS_INLINE_FUNCTION ~Array() {} -#else - KOKKOS_INLINE_FUNCTION ~Array() = default; -#endif - Array() = delete; - Array(const Array& rhs) = delete; + KOKKOS_DEFAULTED_FUNCTION ~Array() = default; + KOKKOS_INLINE_FUNCTION_DELETED Array() = delete; + KOKKOS_INLINE_FUNCTION_DELETED Array(const Array& rhs) = delete; // Some supported compilers are not sufficiently C++11 compliant // for default move constructor and move assignment operator. @@ -354,13 +342,9 @@ struct Array::strided> { KOKKOS_INLINE_FUNCTION pointer data() { return m_elem; } KOKKOS_INLINE_FUNCTION const_pointer data() const { return m_elem; } -#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND - KOKKOS_INLINE_FUNCTION ~Array() {} -#else - KOKKOS_INLINE_FUNCTION ~Array() = default; -#endif - Array() = delete; - Array(const Array&) = delete; + KOKKOS_DEFAULTED_FUNCTION ~Array() = default; + KOKKOS_INLINE_FUNCTION_DELETED Array() = delete; + KOKKOS_INLINE_FUNCTION_DELETED Array(const Array&) = delete; // Some supported compilers are not sufficiently C++11 compliant // for default move constructor and move assignment operator. diff --git a/lib/kokkos/core/src/Kokkos_Atomic.hpp b/lib/kokkos/core/src/Kokkos_Atomic.hpp index c4f7fa3ec1..55139d07b9 100644 --- a/lib/kokkos/core/src/Kokkos_Atomic.hpp +++ b/lib/kokkos/core/src/Kokkos_Atomic.hpp @@ -86,6 +86,10 @@ #define KOKKOS_ENABLE_ROCM_ATOMICS +#elif defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HIP_GPU) + +#define KOKKOS_ENABLE_HIP_ATOMICS + #endif #if !defined(KOKKOS_ENABLE_GNU_ATOMICS) && \ @@ -178,11 +182,13 @@ extern KOKKOS_INLINE_FUNCTION void unlock_address_rocm_space(void* ptr); } // namespace Kokkos #include #endif +#if defined(KOKKOS_ENABLE_HIP) +#include +#endif #ifdef _WIN32 #include "impl/Kokkos_Atomic_Windows.hpp" #else - //---------------------------------------------------------------------------- // Atomic Assembly // @@ -209,6 +215,11 @@ extern KOKKOS_INLINE_FUNCTION void unlock_address_rocm_space(void* ptr); #include "impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp" +#endif //_WIN32 + +#include "impl/Kokkos_Atomic_Generic.hpp" + +#ifndef _WIN32 //---------------------------------------------------------------------------- // Atomic fetch and add // @@ -262,6 +273,18 @@ extern KOKKOS_INLINE_FUNCTION void unlock_address_rocm_space(void* ptr); // { T tmp = *dest ; *dest = tmp & val ; return tmp ; } #include "impl/Kokkos_Atomic_Fetch_And.hpp" + +//---------------------------------------------------------------------------- +// Atomic MinMax +// +// template +// T atomic_min(volatile T* const dest, const T val) +// { T tmp = *dest ; *dest = min(*dest, val); return tmp ; } +// template +// T atomic_max(volatile T* const dest, const T val) +// { T tmp = *dest ; *dest = max(*dest, val); return tmp ; } + +#include "impl/Kokkos_Atomic_MinMax.hpp" #endif /*Not _WIN32*/ //---------------------------------------------------------------------------- @@ -284,16 +307,14 @@ extern KOKKOS_INLINE_FUNCTION void unlock_address_rocm_space(void* ptr); #include "impl/Kokkos_Volatile_Load.hpp" -#ifndef _WIN32 -#include "impl/Kokkos_Atomic_Generic.hpp" -#endif - //---------------------------------------------------------------------------- // Provide atomic loads and stores with memory order semantics #include "impl/Kokkos_Atomic_Load.hpp" #include "impl/Kokkos_Atomic_Store.hpp" +// Generic functions using the above defined functions +#include "impl/Kokkos_Atomic_Generic_Secondary.hpp" //---------------------------------------------------------------------------- // This atomic-style macro should be an inlined function, not a macro diff --git a/lib/kokkos/core/src/Kokkos_Complex.hpp b/lib/kokkos/core/src/Kokkos_Complex.hpp index a9af073b41..fec5d62c3d 100644 --- a/lib/kokkos/core/src/Kokkos_Complex.hpp +++ b/lib/kokkos/core/src/Kokkos_Complex.hpp @@ -73,14 +73,14 @@ class using value_type = RealType; //! Default constructor (initializes both real and imaginary parts to zero). - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION complex() noexcept = default; //! Copy constructor. - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION complex(const complex&) noexcept = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION complex& operator=(const complex&) noexcept = default; /// \brief Conversion constructor from compatible RType @@ -219,7 +219,10 @@ class // Scale (by the "1-norm" of y) to avoid unwarranted overflow. // If the real part is +/-Inf and the imaginary part is -/+Inf, // this won't change the result. - const RealType s = std::fabs(y.real()) + std::fabs(y.imag()); +#if !defined(__HIP_DEVICE_COMPILE__) // FIXME_HIP + using std::fabs; +#endif + const RealType s = fabs(y.real()) + fabs(y.imag()); // If s is 0, then y is zero, so x/y == real(x)/0 + i*imag(x)/0. // In that case, the relation x/y == (x/s) / (y/s) doesn't hold, @@ -247,7 +250,10 @@ class // Scale (by the "1-norm" of y) to avoid unwarranted overflow. // If the real part is +/-Inf and the imaginary part is -/+Inf, // this won't change the result. - const RealType s = std::fabs(y.real()) + std::fabs(y.imag()); +#if !defined(__HIP_DEVICE_COMPILE__) // FIXME_HIP + using std::fabs; +#endif + const RealType s = fabs(y.real()) + fabs(y.imag()); // If s is 0, then y is zero, so x/y == real(x)/0 + i*imag(x)/0. // In that case, the relation x/y == (x/s) / (y/s) doesn't hold, @@ -298,8 +304,21 @@ class /// complex& . See Kokkos Issue #177 for the /// explanation. In practice, this means that you should not chain /// assignments with volatile lvalues. - KOKKOS_INLINE_FUNCTION void operator=( - const complex& src) volatile noexcept { + // + // Templated, so as not to be a copy assignment operator (Kokkos issue #2577) + // Intended to behave as + // void operator=(const complex&) volatile noexcept + // + // Use cases: + // complex r; + // const complex cr; + // volatile complex vl; + // vl = r; + // vl = cr; + template ::value, + int>::type = 0> + KOKKOS_INLINE_FUNCTION void operator=(const Complex& src) volatile noexcept { re_ = src.re_; im_ = src.im_; // We deliberately do not return anything here. See explanation @@ -308,16 +327,45 @@ class //! Assignment operator, volatile LHS and volatile RHS // TODO Should this return void like the other volatile assignment operators? + // + // Templated, so as not to be a copy assignment operator (Kokkos issue #2577) + // Intended to behave as + // volatile complex& operator=(const volatile complex&) volatile noexcept + // + // Use cases: + // volatile complex vr; + // const volatile complex cvr; + // volatile complex vl; + // vl = vr; + // vl = cvr; + template ::value, + int>::type = 0> KOKKOS_INLINE_FUNCTION volatile complex& operator=( - const volatile complex& src) volatile noexcept { + const volatile Complex& src) volatile noexcept { re_ = src.re_; im_ = src.im_; return *this; } //! Assignment operator, volatile RHS and non-volatile LHS + // + // Templated, so as not to be a copy assignment operator (Kokkos issue #2577) + // Intended to behave as + // complex& operator=(const volatile complex&) noexcept + // + // Use cases: + // volatile complex vr; + // const volatile complex cvr; + // complex l; + // l = vr; + // l = cvr; + // + template ::value, + int>::type = 0> KOKKOS_INLINE_FUNCTION complex& operator=( - const volatile complex& src) noexcept { + const volatile Complex& src) noexcept { re_ = src.re_; im_ = src.im_; return *this; @@ -650,7 +698,8 @@ KOKKOS_INLINE_FUNCTION RealType real(const complex& x) noexcept { //! Absolute value (magnitude) of a complex number. template KOKKOS_INLINE_FUNCTION RealType abs(const complex& x) { -#ifndef __CUDA_ARCH__ +#if !defined(__CUDA_ARCH__) && \ + !defined(__HIP_DEVICE_COMPILE__) // FIXME_CUDA FIXME_HIP using std::hypot; #endif return hypot(x.real(), x.imag()); @@ -660,20 +709,32 @@ KOKKOS_INLINE_FUNCTION RealType abs(const complex& x) { template KOKKOS_INLINE_FUNCTION Kokkos::complex pow(const complex& x, const RealType& e) { - RealType r = abs(x); - RealType phi = std::atan(x.imag() / x.real()); - return std::pow(r, e) * - Kokkos::complex(std::cos(phi * e), std::sin(phi * e)); + RealType r = abs(x); +#if !defined(__HIP_DEVICE_COMPILE__) // FIXME_HIP + using std::atan; + using std::cos; + using std::pow; + using std::sin; +#endif + using ::pow; + RealType phi = atan(x.imag() / x.real()); + return pow(r, e) * Kokkos::complex(cos(phi * e), sin(phi * e)); } //! Square root of a complex number. template KOKKOS_INLINE_FUNCTION Kokkos::complex sqrt( const complex& x) { - RealType r = abs(x); - RealType phi = std::atan(x.imag() / x.real()); - return std::sqrt(r) * - Kokkos::complex(std::cos(phi * 0.5), std::sin(phi * 0.5)); + RealType r = abs(x); +#if !defined(__HIP_DEVICE_COMPILE__) // FIXME_HIP + using std::atan; + using std::cos; + using std::sin; + using std::sqrt; +#endif + using ::sqrt; + RealType phi = atan(x.imag() / x.real()); + return sqrt(r) * Kokkos::complex(cos(phi * 0.5), sin(phi * 0.5)); } //! Conjugate of a complex number. @@ -686,8 +747,14 @@ KOKKOS_INLINE_FUNCTION complex conj( //! Exponential of a complex number. template KOKKOS_INLINE_FUNCTION complex exp(const complex& x) { - return std::exp(x.real()) * - complex(std::cos(x.imag()), std::sin(x.imag())); +#if !defined(__HIP_DEVICE_COMPILE__) // FIXME_HIP + using std::cos; + using std::exp; + using std::sin; +#else + using ::exp; +#endif + return exp(x.real()) * complex(cos(x.imag()), sin(x.imag())); } /// This function cannot be called in a CUDA device function, @@ -720,9 +787,12 @@ KOKKOS_INLINE_FUNCTION // Scale (by the "1-norm" of y) to avoid unwarranted overflow. // If the real part is +/-Inf and the imaginary part is -/+Inf, // this won't change the result. +#if !defined(__HIP_DEVICE_COMPILE__) // FIXME_HIP + using std::fabs; +#endif typedef typename std::common_type::type common_real_type; - const common_real_type s = std::fabs(real(y)) + std::fabs(imag(y)); + const common_real_type s = fabs(real(y)) + fabs(imag(y)); // If s is 0, then y is zero, so x/y == real(x)/0 + i*imag(x)/0. // In that case, the relation x/y == (x/s) / (y/s) doesn't hold, diff --git a/lib/kokkos/core/src/Kokkos_Concepts.hpp b/lib/kokkos/core/src/Kokkos_Concepts.hpp index 99b7aa9aab..13d7925c12 100644 --- a/lib/kokkos/core/src/Kokkos_Concepts.hpp +++ b/lib/kokkos/core/src/Kokkos_Concepts.hpp @@ -153,19 +153,17 @@ namespace Kokkos { template \ struct have : std::false_type {}; \ template \ - struct have::type, \ - typename std::remove_cv::type>::type> \ + struct have::type> \ : std::true_type {}; \ template \ struct have::type, \ - typename std::remove_cv::type>::type> \ + typename std::is_base_of::type> \ : std::true_type {}; \ \ public: \ - enum { value = is_##CONCEPT::template have::value }; \ + static constexpr bool value = \ + is_##CONCEPT::template have::type>::value; \ + constexpr operator bool() const noexcept { return value; } \ }; // Public concept: @@ -205,6 +203,43 @@ KOKKOS_IMPL_IS_CONCEPT(host_thread_team_member) } // namespace Kokkos +namespace Kokkos { +namespace Impl { + +template +class has_member_team_shmem_size { + template + static int32_t test_for_member(decltype(&T::team_shmem_size)) { + return int32_t(0); + } + template + static int64_t test_for_member(...) { + return int64_t(0); + } + + public: + constexpr static bool value = + sizeof(test_for_member(0)) == sizeof(int32_t); +}; + +template +class has_member_shmem_size { + template + static int32_t test_for_member(decltype(&T::shmem_size_me)) { + return int32_t(0); + } + template + static int64_t test_for_member(...) { + return int64_t(0); + } + + public: + constexpr static bool value = + sizeof(test_for_member(0)) == sizeof(int32_t); +}; + +} // namespace Impl +} // namespace Kokkos //---------------------------------------------------------------------------- namespace Kokkos { @@ -220,6 +255,23 @@ struct Device { typedef Device device_type; }; +namespace Impl { + +template +struct is_device_helper : std::false_type {}; + +template +struct is_device_helper> : std::true_type { +}; + +} // namespace Impl + +template +using is_device = + typename Impl::is_device_helper::type>::type; + +//---------------------------------------------------------------------------- + template struct is_space { private: @@ -259,12 +311,17 @@ struct is_space { typedef typename U::device_type space; }; - typedef typename is_space::template exe is_exe; - typedef typename is_space::template mem is_mem; - typedef typename is_space::template dev is_dev; + typedef typename is_space::template exe::type> + is_exe; + typedef typename is_space::template mem::type> + is_mem; + typedef typename is_space::template dev::type> + is_dev; public: - enum { value = is_exe::value || is_mem::value || is_dev::value }; + static constexpr bool value = is_exe::value || is_mem::value || is_dev::value; + + constexpr operator bool() const noexcept { return value; } typedef typename is_exe::space execution_space; typedef typename is_mem::space memory_space; @@ -300,7 +357,7 @@ struct is_space { typedef typename std::conditional< std::is_same::value && std::is_same::value, - T, Kokkos::Device >::type + T, Kokkos::Device>::type host_mirror_space; }; @@ -426,7 +483,7 @@ struct SpaceAccessibility { std::is_same::value || !exe_access::accessible, AccessSpace, - Kokkos::Device >::type + Kokkos::Device>::type space; }; diff --git a/lib/kokkos/core/src/Kokkos_CopyViews.hpp b/lib/kokkos/core/src/Kokkos_CopyViews.hpp index 9b3db1277d..810b712733 100644 --- a/lib/kokkos/core/src/Kokkos_CopyViews.hpp +++ b/lib/kokkos/core/src/Kokkos_CopyViews.hpp @@ -84,7 +84,7 @@ struct ViewFill { ViewType a; typename ViewType::const_value_type val; typedef typename ViewType::non_const_value_type ST; - ViewFill(const ViewType&, const ST&); + ViewFill(const ViewType&, const ST&, const ExecSpace&); }; template { ViewType a; typename ViewType::const_value_type val; typedef typename ViewType::non_const_value_type ST; - ViewFill(const ViewType&, const ST&); + ViewFill(const ViewType&, const ST&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType&) const; }; @@ -104,7 +104,7 @@ struct ViewFill { ViewType a; typename ViewType::const_value_type val; typedef typename ViewType::non_const_value_type ST; - ViewFill(const ViewType&, const ST&); + ViewFill(const ViewType&, const ST&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType&, const iType&) const; }; @@ -115,7 +115,7 @@ struct ViewFill { ViewType a; typename ViewType::const_value_type val; typedef typename ViewType::non_const_value_type ST; - ViewFill(const ViewType&, const ST&); + ViewFill(const ViewType&, const ST&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType&, const iType&, const iType&) const; }; @@ -126,7 +126,7 @@ struct ViewFill { ViewType a; typename ViewType::const_value_type val; typedef typename ViewType::non_const_value_type ST; - ViewFill(const ViewType&, const ST&); + ViewFill(const ViewType&, const ST&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType&, const iType&, const iType&, const iType&) const; }; @@ -137,7 +137,7 @@ struct ViewFill { ViewType a; typename ViewType::const_value_type val; typedef typename ViewType::non_const_value_type ST; - ViewFill(const ViewType&, const ST&); + ViewFill(const ViewType&, const ST&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType&, const iType&, const iType&, const iType&, const iType&) const; @@ -149,7 +149,7 @@ struct ViewFill { ViewType a; typename ViewType::const_value_type val; typedef typename ViewType::non_const_value_type ST; - ViewFill(const ViewType&, const ST&); + ViewFill(const ViewType&, const ST&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType&, const iType&, const iType&, const iType&, const iType&, const iType&) const; @@ -161,7 +161,7 @@ struct ViewFill { ViewType a; typename ViewType::const_value_type val; typedef typename ViewType::non_const_value_type ST; - ViewFill(const ViewType&, const ST&); + ViewFill(const ViewType&, const ST&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType&, const iType&, const iType&, const iType&, const iType&, const iType&, const iType&) const; @@ -173,7 +173,7 @@ struct ViewFill { ViewType a; typename ViewType::const_value_type val; typedef typename ViewType::non_const_value_type ST; - ViewFill(const ViewType&, const ST&); + ViewFill(const ViewType&, const ST&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType&, const iType&, const iType&, const iType&, const iType&, const iType&, const iType&, const iType&) const; @@ -183,9 +183,9 @@ template struct ViewFill { typedef typename ViewType::non_const_value_type ST; - ViewFill(const ViewType& a, const ST& val) { - Kokkos::Impl::DeepCopy( - a.data(), &val, sizeof(ST)); + ViewFill(const ViewType& a, const ST& val, const ExecSpace& space) { + Kokkos::Impl::DeepCopy(space, a.data(), &val, sizeof(ST)); } }; @@ -196,12 +196,11 @@ struct ViewFill> policy_type; - ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_) + ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_, + const ExecSpace& space) : a(a_), val(val_) { - ExecSpace().fence(); - Kokkos::parallel_for("Kokkos::ViewFill-1D", policy_type(0, a.extent(0)), - *this); - ExecSpace().fence(); + Kokkos::parallel_for("Kokkos::ViewFill-1D", + policy_type(space, 0, a.extent(0)), *this); } KOKKOS_INLINE_FUNCTION @@ -221,13 +220,12 @@ struct ViewFill> policy_type; - ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_) + ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_, + const ExecSpace& space) : a(a_), val(val_) { - ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-2D", - policy_type({0, 0}, {a.extent(0), a.extent(1)}), + policy_type(space, {0, 0}, {a.extent(0), a.extent(1)}), *this); - ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -247,13 +245,13 @@ struct ViewFill> policy_type; - ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_) + ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_, + const ExecSpace& space) : a(a_), val(val_) { - ExecSpace().fence(); Kokkos::parallel_for( "Kokkos::ViewFill-3D", - policy_type({0, 0, 0}, {a.extent(0), a.extent(1), a.extent(2)}), *this); - ExecSpace().fence(); + policy_type(space, {0, 0, 0}, {a.extent(0), a.extent(1), a.extent(2)}), + *this); } KOKKOS_INLINE_FUNCTION @@ -275,14 +273,14 @@ struct ViewFill> policy_type; - ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_) + ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_, + const ExecSpace& space) : a(a_), val(val_) { - ExecSpace().fence(); - Kokkos::parallel_for("Kokkos::ViewFill-4D", - policy_type({0, 0, 0, 0}, {a.extent(0), a.extent(1), - a.extent(2), a.extent(3)}), - *this); - ExecSpace().fence(); + Kokkos::parallel_for( + "Kokkos::ViewFill-4D", + policy_type(space, {0, 0, 0, 0}, + {a.extent(0), a.extent(1), a.extent(2), a.extent(3)}), + *this); } KOKKOS_INLINE_FUNCTION @@ -305,15 +303,14 @@ struct ViewFill> policy_type; - ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_) + ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_, + const ExecSpace& space) : a(a_), val(val_) { - ExecSpace().fence(); - Kokkos::parallel_for( - "Kokkos::ViewFill-5D", - policy_type({0, 0, 0, 0, 0}, {a.extent(0), a.extent(1), a.extent(2), + Kokkos::parallel_for("Kokkos::ViewFill-5D", + policy_type(space, {0, 0, 0, 0, 0}, + {a.extent(0), a.extent(1), a.extent(2), a.extent(3), a.extent(4)}), - *this); - ExecSpace().fence(); + *this); } KOKKOS_INLINE_FUNCTION @@ -336,15 +333,14 @@ struct ViewFill> policy_type; - ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_) + ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_, + const ExecSpace& space) : a(a_), val(val_) { - ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-6D", - policy_type({0, 0, 0, 0, 0, 0}, + policy_type(space, {0, 0, 0, 0, 0, 0}, {a.extent(0), a.extent(1), a.extent(2), a.extent(3), a.extent(4), a.extent(5)}), *this); - ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -367,15 +363,14 @@ struct ViewFill> policy_type; - ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_) + ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_, + const ExecSpace& space) : a(a_), val(val_) { - ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-7D", - policy_type({0, 0, 0, 0, 0, 0}, + policy_type(space, {0, 0, 0, 0, 0, 0}, {a.extent(0), a.extent(1), a.extent(2), a.extent(3), a.extent(5), a.extent(6)}), *this); - ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -399,15 +394,14 @@ struct ViewFill> policy_type; - ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_) + ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_, + const ExecSpace& space) : a(a_), val(val_) { - ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-8D", - policy_type({0, 0, 0, 0, 0, 0}, + policy_type(space, {0, 0, 0, 0, 0, 0}, {a.extent(0), a.extent(1), a.extent(3), a.extent(5), a.extent(6), a.extent(7)}), *this); - ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -424,7 +418,7 @@ template { ViewTypeA a; ViewTypeB b; - ViewCopy(const ViewTypeA&, const ViewTypeB&); + ViewCopy(const ViewTypeA&, const ViewTypeB&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType& i0) const; }; @@ -434,7 +428,7 @@ template { ViewTypeA a; ViewTypeB b; - ViewCopy(const ViewTypeA&, const ViewTypeB&); + ViewCopy(const ViewTypeA&, const ViewTypeB&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType& i0, const iType& i1) const; }; @@ -444,7 +438,7 @@ template { ViewTypeA a; ViewTypeB b; - ViewCopy(const ViewTypeA&, const ViewTypeB&); + ViewCopy(const ViewTypeA&, const ViewTypeB&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType& i0, const iType& i1, const iType& i2) const; }; @@ -454,7 +448,7 @@ template { ViewTypeA a; ViewTypeB b; - ViewCopy(const ViewTypeA&, const ViewTypeB&); + ViewCopy(const ViewTypeA&, const ViewTypeB&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType& i0, const iType& i1, const iType& i2, const iType& i3) const; @@ -465,7 +459,7 @@ template { ViewTypeA a; ViewTypeB b; - ViewCopy(const ViewTypeA&, const ViewTypeB&); + ViewCopy(const ViewTypeA&, const ViewTypeB&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType& i0, const iType& i1, const iType& i2, const iType& i3, const iType& i4) const; @@ -476,7 +470,7 @@ template { ViewTypeA a; ViewTypeB b; - ViewCopy(const ViewTypeA&, const ViewTypeB&); + ViewCopy(const ViewTypeA&, const ViewTypeB&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType& i0, const iType& i1, const iType& i2, const iType& i3, const iType& i4, const iType& i5) const; @@ -487,7 +481,7 @@ template { ViewTypeA a; ViewTypeB b; - ViewCopy(const ViewTypeA&, const ViewTypeB&); + ViewCopy(const ViewTypeA&, const ViewTypeB&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType& i0, const iType& i1, const iType& i2, const iType& i3, const iType& i4, const iType& i5, @@ -499,7 +493,7 @@ template { ViewTypeA a; ViewTypeB b; - ViewCopy(const ViewTypeA&, const ViewTypeB&); + ViewCopy(const ViewTypeA&, const ViewTypeB&, const ExecSpace&); KOKKOS_INLINE_FUNCTION void operator()(const iType& i0, const iType& i1, const iType& i2, const iType& i3, const iType& i4, const iType& i5, @@ -515,11 +509,11 @@ struct ViewCopy> policy_type; - ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_) : a(a_), b(b_) { - ExecSpace().fence(); - Kokkos::parallel_for("Kokkos::ViewCopy-1D", policy_type(0, a.extent(0)), - *this); - ExecSpace().fence(); + ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_, + const ExecSpace space = ExecSpace()) + : a(a_), b(b_) { + Kokkos::parallel_for("Kokkos::ViewCopy-1D", + policy_type(space, 0, a.extent(0)), *this); } KOKKOS_INLINE_FUNCTION @@ -542,12 +536,12 @@ struct ViewCopy> policy_type; - ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_) : a(a_), b(b_) { - ExecSpace().fence(); + ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_, + const ExecSpace space = ExecSpace()) + : a(a_), b(b_) { Kokkos::parallel_for("Kokkos::ViewCopy-2D", - policy_type({0, 0}, {a.extent(0), a.extent(1)}), + policy_type(space, {0, 0}, {a.extent(0), a.extent(1)}), *this); - ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -573,12 +567,13 @@ struct ViewCopy> policy_type; - ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_) : a(a_), b(b_) { - ExecSpace().fence(); + ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_, + const ExecSpace space = ExecSpace()) + : a(a_), b(b_) { Kokkos::parallel_for( "Kokkos::ViewCopy-3D", - policy_type({0, 0, 0}, {a.extent(0), a.extent(1), a.extent(2)}), *this); - ExecSpace().fence(); + policy_type(space, {0, 0, 0}, {a.extent(0), a.extent(1), a.extent(2)}), + *this); } KOKKOS_INLINE_FUNCTION @@ -604,13 +599,14 @@ struct ViewCopy> policy_type; - ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_) : a(a_), b(b_) { - ExecSpace().fence(); - Kokkos::parallel_for("Kokkos::ViewCopy-4D", - policy_type({0, 0, 0, 0}, {a.extent(0), a.extent(1), - a.extent(2), a.extent(3)}), - *this); - ExecSpace().fence(); + ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_, + const ExecSpace space = ExecSpace()) + : a(a_), b(b_) { + Kokkos::parallel_for( + "Kokkos::ViewCopy-4D", + policy_type(space, {0, 0, 0, 0}, + {a.extent(0), a.extent(1), a.extent(2), a.extent(3)}), + *this); } KOKKOS_INLINE_FUNCTION @@ -637,14 +633,14 @@ struct ViewCopy> policy_type; - ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_) : a(a_), b(b_) { - ExecSpace().fence(); - Kokkos::parallel_for( - "Kokkos::ViewCopy-5D", - policy_type({0, 0, 0, 0, 0}, {a.extent(0), a.extent(1), a.extent(2), + ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_, + const ExecSpace space = ExecSpace()) + : a(a_), b(b_) { + Kokkos::parallel_for("Kokkos::ViewCopy-5D", + policy_type(space, {0, 0, 0, 0, 0}, + {a.extent(0), a.extent(1), a.extent(2), a.extent(3), a.extent(4)}), - *this); - ExecSpace().fence(); + *this); } KOKKOS_INLINE_FUNCTION @@ -671,14 +667,14 @@ struct ViewCopy> policy_type; - ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_) : a(a_), b(b_) { - ExecSpace().fence(); + ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_, + const ExecSpace space = ExecSpace()) + : a(a_), b(b_) { Kokkos::parallel_for("Kokkos::ViewCopy-6D", - policy_type({0, 0, 0, 0, 0, 0}, + policy_type(space, {0, 0, 0, 0, 0, 0}, {a.extent(0), a.extent(1), a.extent(2), a.extent(3), a.extent(4), a.extent(5)}), *this); - ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -705,14 +701,14 @@ struct ViewCopy> policy_type; - ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_) : a(a_), b(b_) { - ExecSpace().fence(); + ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_, + const ExecSpace space = ExecSpace()) + : a(a_), b(b_) { Kokkos::parallel_for("Kokkos::ViewCopy-7D", - policy_type({0, 0, 0, 0, 0, 0}, + policy_type(space, {0, 0, 0, 0, 0, 0}, {a.extent(0), a.extent(1), a.extent(3), a.extent(4), a.extent(5), a.extent(6)}), *this); - ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -740,14 +736,14 @@ struct ViewCopy> policy_type; - ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_) : a(a_), b(b_) { - ExecSpace().fence(); + ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_, + const ExecSpace space = ExecSpace()) + : a(a_), b(b_) { Kokkos::parallel_for("Kokkos::ViewCopy-8D", - policy_type({0, 0, 0, 0, 0, 0}, + policy_type(space, {0, 0, 0, 0, 0, 0}, {a.extent(0), a.extent(1), a.extent(3), a.extent(5), a.extent(6), a.extent(7)}), *this); - ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -767,6 +763,85 @@ struct ViewCopy +void view_copy(const ExecutionSpace& space, const DstType& dst, + const SrcType& src) { + typedef typename DstType::memory_space dst_memory_space; + typedef typename SrcType::memory_space src_memory_space; + + enum { + ExecCanAccessSrc = + Kokkos::Impl::SpaceAccessibility::accessible + }; + enum { + ExecCanAccessDst = + Kokkos::Impl::SpaceAccessibility::accessible + }; + + if (!(ExecCanAccessSrc && ExecCanAccessDst)) { + Kokkos::Impl::throw_runtime_exception( + "Kokkos::Impl::view_copy called with invalid execution space"); + } else { + // Figure out iteration order in case we need it + int64_t strides[DstType::Rank + 1]; + dst.stride(strides); + Kokkos::Iterate iterate; + if (Kokkos::is_layouttiled::value) { + iterate = Kokkos::layout_iterate_type_selector< + typename DstType::array_layout>::outer_iteration_pattern; + } else if (std::is_same::value) { + iterate = Kokkos::Iterate::Right; + } else if (std::is_same::value) { + iterate = Kokkos::Iterate::Left; + } else if (std::is_same::value) { + if (strides[0] > strides[DstType::Rank - 1]) + iterate = Kokkos::Iterate::Right; + else + iterate = Kokkos::Iterate::Left; + } else { + if (std::is_same::value) + iterate = Kokkos::Iterate::Right; + else + iterate = Kokkos::Iterate::Left; + } + + if ((dst.span() >= size_t(std::numeric_limits::max())) || + (src.span() >= size_t(std::numeric_limits::max()))) { + if (iterate == Kokkos::Iterate::Right) + Kokkos::Impl::ViewCopy< + typename DstType::uniform_runtime_nomemspace_type, + typename SrcType::uniform_runtime_const_nomemspace_type, + Kokkos::LayoutRight, ExecutionSpace, DstType::Rank, int64_t>( + dst, src, space); + else + Kokkos::Impl::ViewCopy< + typename DstType::uniform_runtime_nomemspace_type, + typename SrcType::uniform_runtime_const_nomemspace_type, + Kokkos::LayoutLeft, ExecutionSpace, DstType::Rank, int64_t>( + dst, src, space); + } else { + if (iterate == Kokkos::Iterate::Right) + Kokkos::Impl::ViewCopy< + typename DstType::uniform_runtime_nomemspace_type, + typename SrcType::uniform_runtime_const_nomemspace_type, + Kokkos::LayoutRight, ExecutionSpace, DstType::Rank, int>(dst, src, + space); + else + Kokkos::Impl::ViewCopy< + typename DstType::uniform_runtime_nomemspace_type, + typename SrcType::uniform_runtime_const_nomemspace_type, + Kokkos::LayoutLeft, ExecutionSpace, DstType::Rank, int>(dst, src, + space); + } + } +} + template void view_copy(const DstType& dst, const SrcType& src) { typedef typename DstType::execution_space dst_execution_space; @@ -1421,21 +1496,22 @@ inline void deep_copy( const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if::specialize, void>::value>::type* = 0) { + typename ViewTraits::specialize, void>::value>::type* = + nullptr) { typedef View ViewType; + using exec_space_type = typename ViewType::execution_space; #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::beginDeepCopy( - Kokkos::Profiling::SpaceHandle( - typename ViewType::memory_space().name()), + Kokkos::Profiling::SpaceHandle(ViewType::memory_space::name()), dst.label(), dst.data(), - Kokkos::Profiling::SpaceHandle(Kokkos::HostSpace().name()), "Scalar", + Kokkos::Profiling::SpaceHandle(Kokkos::HostSpace::name()), "Scalar", &value, dst.span() * sizeof(typename ViewType::value_type)); } #endif - if (dst.data() == NULL) { + if (dst.data() == nullptr) { Kokkos::fence(); #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { @@ -1463,13 +1539,13 @@ inline void deep_copy( ViewTypeFlat dst_flat(dst.data(), dst.size()); if (dst.span() < static_cast(std::numeric_limits::max())) { - Kokkos::Impl::ViewFill(dst_flat, value); + Kokkos::Impl::ViewFill(dst_flat, value, + exec_space_type()); } else - Kokkos::Impl::ViewFill(dst_flat, value); + Kokkos::Impl::ViewFill(dst_flat, value, + exec_space_type()); Kokkos::fence(); #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { @@ -1511,21 +1587,21 @@ inline void deep_copy( if (dst.span() > static_cast(std::numeric_limits::max())) { if (iterate == Kokkos::Iterate::Right) Kokkos::Impl::ViewFill(dst, value); + exec_space_type, ViewType::Rank, int64_t>( + dst, value, exec_space_type()); else Kokkos::Impl::ViewFill(dst, value); + exec_space_type, ViewType::Rank, int64_t>( + dst, value, exec_space_type()); } else { if (iterate == Kokkos::Iterate::Right) Kokkos::Impl::ViewFill(dst, value); + exec_space_type, ViewType::Rank, int>( + dst, value, exec_space_type()); else Kokkos::Impl::ViewFill(dst, value); + exec_space_type, ViewType::Rank, int>( + dst, value, exec_space_type()); } Kokkos::fence(); @@ -1542,7 +1618,8 @@ inline void deep_copy( typename ViewTraits::non_const_value_type& dst, const View& src, typename std::enable_if::specialize, void>::value>::type* = 0) { + typename ViewTraits::specialize, void>::value>::type* = + nullptr) { typedef ViewTraits src_traits; typedef typename src_traits::memory_space src_memory_space; @@ -1552,14 +1629,14 @@ inline void deep_copy( #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::beginDeepCopy( - Kokkos::Profiling::SpaceHandle(Kokkos::HostSpace().name()), "Scalar", - &dst, Kokkos::Profiling::SpaceHandle(src_memory_space().name()), + Kokkos::Profiling::SpaceHandle(Kokkos::HostSpace::name()), "Scalar", + &dst, Kokkos::Profiling::SpaceHandle(src_memory_space::name()), src.label(), src.data(), src.span() * sizeof(typename src_traits::value_type)); } #endif - if (src.data() == NULL) { + if (src.data() == nullptr) { Kokkos::fence(); #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { @@ -1587,7 +1664,8 @@ inline void deep_copy( std::is_same::specialize, void>::value && std::is_same::specialize, void>::value && (unsigned(ViewTraits::rank) == unsigned(0) && - unsigned(ViewTraits::rank) == unsigned(0)))>::type* = 0) { + unsigned(ViewTraits::rank) == unsigned(0)))>::type* = + nullptr) { typedef View dst_type; typedef View src_type; @@ -1602,14 +1680,14 @@ inline void deep_copy( #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::beginDeepCopy( - Kokkos::Profiling::SpaceHandle(dst_memory_space().name()), dst.label(), - dst.data(), Kokkos::Profiling::SpaceHandle(src_memory_space().name()), + Kokkos::Profiling::SpaceHandle(dst_memory_space::name()), dst.label(), + dst.data(), Kokkos::Profiling::SpaceHandle(src_memory_space::name()), src.label(), src.data(), src.span() * sizeof(typename dst_type::value_type)); } #endif - if (dst.data() == NULL && src.data() == NULL) { + if (dst.data() == nullptr && src.data() == nullptr) { Kokkos::fence(); #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { @@ -1643,7 +1721,7 @@ inline void deep_copy( std::is_same::specialize, void>::value && std::is_same::specialize, void>::value && (unsigned(ViewTraits::rank) != 0 || - unsigned(ViewTraits::rank) != 0))>::type* = 0) { + unsigned(ViewTraits::rank) != 0))>::type* = nullptr) { typedef View dst_type; typedef View src_type; typedef typename dst_type::execution_space dst_execution_space; @@ -1663,14 +1741,14 @@ inline void deep_copy( #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::beginDeepCopy( - Kokkos::Profiling::SpaceHandle(dst_memory_space().name()), dst.label(), - dst.data(), Kokkos::Profiling::SpaceHandle(src_memory_space().name()), + Kokkos::Profiling::SpaceHandle(dst_memory_space::name()), dst.label(), + dst.data(), Kokkos::Profiling::SpaceHandle(src_memory_space::name()), src.label(), src.data(), src.span() * sizeof(typename dst_type::value_type)); } #endif - if (dst.data() == NULL || src.data() == NULL) { + if (dst.data() == nullptr || src.data() == nullptr) { #ifdef KOKKOS_ENABLE_DEPRECATED_CODE // do nothing #else @@ -1874,7 +1952,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& src, typename std::enable_if<(unsigned(ViewTraits::rank) == 1 && unsigned(ViewTraits::rank) == - 1)>::type* = 0) { + 1)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -1893,7 +1971,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& src, typename std::enable_if<(unsigned(ViewTraits::rank) == 2 && unsigned(ViewTraits::rank) == - 2)>::type* = 0) { + 2)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -1921,7 +1999,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& src, typename std::enable_if<(unsigned(ViewTraits::rank) == 3 && unsigned(ViewTraits::rank) == - 3)>::type* = 0) { + 3)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -1951,7 +2029,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& src, typename std::enable_if<(unsigned(ViewTraits::rank) == 4 && unsigned(ViewTraits::rank) == - 4)>::type* = 0) { + 4)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -1984,7 +2062,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& src, typename std::enable_if<(unsigned(ViewTraits::rank) == 5 && unsigned(ViewTraits::rank) == - 5)>::type* = 0) { + 5)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2019,7 +2097,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& src, typename std::enable_if<(unsigned(ViewTraits::rank) == 6 && unsigned(ViewTraits::rank) == - 6)>::type* = 0) { + 6)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2056,7 +2134,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& src, typename std::enable_if<(unsigned(ViewTraits::rank) == 7 && unsigned(ViewTraits::rank) == - 7)>::type* = 0) { + 7)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2095,7 +2173,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& dst, const View& src, typename std::enable_if<(unsigned(ViewTraits::rank) == 1 && unsigned(ViewTraits::rank) == - 1)>::type* = 0) { + 1)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2112,7 +2190,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& dst, const View& src, typename std::enable_if<(unsigned(ViewTraits::rank) == 2 && unsigned(ViewTraits::rank) == - 2)>::type* = 0) { + 2)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2130,7 +2208,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& dst, const View& src, typename std::enable_if<(unsigned(ViewTraits::rank) == 3 && unsigned(ViewTraits::rank) == - 3)>::type* = 0) { + 3)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2150,7 +2228,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& dst, const View& src, typename std::enable_if<(unsigned(ViewTraits::rank) == 4 && unsigned(ViewTraits::rank) == - 4)>::type* = 0) { + 4)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2171,7 +2249,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& dst, const View& src, typename std::enable_if<(unsigned(ViewTraits::rank) == 5 && unsigned(ViewTraits::rank) == - 5)>::type* = 0) { + 5)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2193,7 +2271,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& dst, const View& src, typename std::enable_if<(unsigned(ViewTraits::rank) == 6 && unsigned(ViewTraits::rank) == - 6)>::type* = 0) { + 6)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2216,7 +2294,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& dst, const View& src, typename std::enable_if<(unsigned(ViewTraits::rank) == 7 && unsigned(ViewTraits::rank) == - 7)>::type* = 0) { + 7)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2260,7 +2338,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const TeamType& team, const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if<(unsigned(ViewTraits::rank) == - 1)>::type* = 0) { + 1)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2278,7 +2356,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const TeamType& team, const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if<(unsigned(ViewTraits::rank) == - 2)>::type* = 0) { + 2)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2305,7 +2383,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const TeamType& team, const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if<(unsigned(ViewTraits::rank) == - 3)>::type* = 0) { + 3)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2334,7 +2412,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const TeamType& team, const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if<(unsigned(ViewTraits::rank) == - 4)>::type* = 0) { + 4)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2366,7 +2444,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const TeamType& team, const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if<(unsigned(ViewTraits::rank) == - 5)>::type* = 0) { + 5)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2400,7 +2478,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const TeamType& team, const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if<(unsigned(ViewTraits::rank) == - 6)>::type* = 0) { + 6)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2436,7 +2514,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const TeamType& team, const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if<(unsigned(ViewTraits::rank) == - 7)>::type* = 0) { + 7)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2475,7 +2553,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if<(unsigned(ViewTraits::rank) == - 1)>::type* = 0) { + 1)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2492,7 +2570,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if<(unsigned(ViewTraits::rank) == - 2)>::type* = 0) { + 2)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2510,7 +2588,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if<(unsigned(ViewTraits::rank) == - 3)>::type* = 0) { + 3)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2529,7 +2607,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if<(unsigned(ViewTraits::rank) == - 4)>::type* = 0) { + 4)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2550,7 +2628,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if<(unsigned(ViewTraits::rank) == - 5)>::type* = 0) { + 5)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2572,7 +2650,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if<(unsigned(ViewTraits::rank) == - 6)>::type* = 0) { + 6)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2595,7 +2673,7 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if<(unsigned(ViewTraits::rank) == - 7)>::type* = 0) { + 7)>::type* = nullptr) { if (dst.data() == nullptr) { return; } @@ -2621,33 +2699,88 @@ void KOKKOS_INLINE_FUNCTION local_deep_copy( namespace Kokkos { -/** \brief Deep copy a value from Host memory into a view. */ +/** \brief Deep copy a value from Host memory into a view. ExecSpace can access + * dst */ template inline void deep_copy( - const ExecSpace&, const View& dst, + const ExecSpace& space, const View& dst, typename ViewTraits::const_value_type& value, typename std::enable_if< Kokkos::Impl::is_execution_space::value && - std::is_same::specialize, - void>::value>::type* = 0) { + std::is_same::specialize, void>::value && + Kokkos::Impl::SpaceAccessibility< + ExecSpace, + typename ViewTraits::memory_space>::accessible>::type* = + nullptr) { typedef ViewTraits dst_traits; + static_assert(std::is_same::value, + "deep_copy requires non-const type"); +#if defined(KOKKOS_ENABLE_PROFILING) typedef typename dst_traits::memory_space dst_memory_space; + if (Kokkos::Profiling::profileLibraryLoaded()) { + Kokkos::Profiling::beginDeepCopy( + Kokkos::Profiling::SpaceHandle(dst_memory_space::name()), dst.label(), + dst.data(), Kokkos::Profiling::SpaceHandle(Kokkos::HostSpace::name()), + "(none)", &value, dst.span() * sizeof(typename dst_traits::value_type)); + } +#endif + if (dst.data() == nullptr) { + space.fence(); + } else { + using ViewTypeUniform = typename std::conditional< + View::Rank == 0, + typename View::uniform_runtime_type, + typename View::uniform_runtime_nomemspace_type>::type; + Kokkos::Impl::ViewFill(dst, value, space); + } +#if defined(KOKKOS_ENABLE_PROFILING) + if (Kokkos::Profiling::profileLibraryLoaded()) { + Kokkos::Profiling::endDeepCopy(); + } +#endif +} + +/** \brief Deep copy a value from Host memory into a view. ExecSpace can not + * access dst */ +template +inline void deep_copy( + const ExecSpace& space, const View& dst, + typename ViewTraits::const_value_type& value, + typename std::enable_if< + Kokkos::Impl::is_execution_space::value && + std::is_same::specialize, void>::value && + !Kokkos::Impl::SpaceAccessibility< + ExecSpace, + typename ViewTraits::memory_space>::accessible>::type* = + nullptr) { + typedef ViewTraits dst_traits; static_assert(std::is_same::value, "deep_copy requires non-const type"); #if defined(KOKKOS_ENABLE_PROFILING) + typedef typename dst_traits::memory_space dst_memory_space; if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::beginDeepCopy( - Kokkos::Profiling::SpaceHandle(dst_memory_space().name()), dst.label(), - dst.data(), Kokkos::Profiling::SpaceHandle(Kokkos::HostSpace().name()), + Kokkos::Profiling::SpaceHandle(dst_memory_space::name()), dst.label(), + dst.data(), Kokkos::Profiling::SpaceHandle(Kokkos::HostSpace::name()), "(none)", &value, dst.span() * sizeof(typename dst_traits::value_type)); } #endif - ExecSpace().fence(); - typedef - typename View::uniform_runtime_nomemspace_type ViewTypeUniform; - Kokkos::Impl::ViewFill(dst, value); - ExecSpace().fence(); + if (dst.data() == nullptr) { + space.fence(); + } else { + space.fence(); + using ViewTypeUniform = typename std::conditional< + View::Rank == 0, + typename View::uniform_runtime_type, + typename View::uniform_runtime_nomemspace_type>::type; + using fill_exec_space = typename dst_traits::memory_space::execution_space; + Kokkos::Impl::ViewFill(dst, value, fill_exec_space()); + fill_exec_space().fence(); + } #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::endDeepCopy(); @@ -2672,13 +2805,13 @@ inline void deep_copy( #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::beginDeepCopy( - Kokkos::Profiling::SpaceHandle(Kokkos::HostSpace().name()), "(none)", - &dst, Kokkos::Profiling::SpaceHandle(src_memory_space().name()), + Kokkos::Profiling::SpaceHandle(Kokkos::HostSpace::name()), "(none)", + &dst, Kokkos::Profiling::SpaceHandle(src_memory_space::name()), src.label(), src.data(), sizeof(ST)); } #endif - if (src.data() == NULL) { + if (src.data() == nullptr) { exec_space.fence(); #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { @@ -2721,13 +2854,13 @@ inline void deep_copy( #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::beginDeepCopy( - Kokkos::Profiling::SpaceHandle(dst_memory_space().name()), dst.label(), - dst.data(), Kokkos::Profiling::SpaceHandle(src_memory_space().name()), + Kokkos::Profiling::SpaceHandle(dst_memory_space::name()), dst.label(), + dst.data(), Kokkos::Profiling::SpaceHandle(src_memory_space::name()), src.label(), src.data(), sizeof(DT)); } #endif - if (dst.data() == NULL && src.data() == NULL) { + if (dst.data() == nullptr && src.data() == nullptr) { exec_space.fence(); #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { @@ -2737,13 +2870,11 @@ inline void deep_copy( return; } - exec_space.fence(); if (dst.data() != src.data()) { Kokkos::Impl::DeepCopy( exec_space, dst.data(), src.data(), sizeof(typename dst_traits::value_type)); } - exec_space.fence(); #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::endDeepCopy(); @@ -2764,7 +2895,7 @@ inline void deep_copy( std::is_same::specialize, void>::value && std::is_same::specialize, void>::value && (unsigned(ViewTraits::rank) != 0 || - unsigned(ViewTraits::rank) != 0))>::type* = 0) { + unsigned(ViewTraits::rank) != 0))>::type* = nullptr) { typedef View dst_type; typedef View src_type; @@ -2785,13 +2916,21 @@ inline void deep_copy( #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::beginDeepCopy( - Kokkos::Profiling::SpaceHandle(dst_memory_space().name()), dst.label(), - dst.data(), Kokkos::Profiling::SpaceHandle(src_memory_space().name()), + Kokkos::Profiling::SpaceHandle(dst_memory_space::name()), dst.label(), + dst.data(), Kokkos::Profiling::SpaceHandle(src_memory_space::name()), src.label(), src.data(), dst.span() * sizeof(dst_value_type)); } #endif - if (dst.data() == NULL || src.data() == NULL) { + dst_value_type* dst_start = dst.data(); + dst_value_type* dst_end = dst.data() + dst.span(); + src_value_type* src_start = src.data(); + src_value_type* src_end = src.data() + src.span(); + + // Early dropout if identical range + if ((dst_start == nullptr || src_start == nullptr) || + ((std::ptrdiff_t(dst_start) == std::ptrdiff_t(src_start)) && + (std::ptrdiff_t(dst_end) == std::ptrdiff_t(src_end)))) { #ifdef KOKKOS_ENABLE_DEPRECATED_CODE // do nothing #else @@ -2823,7 +2962,6 @@ inline void deep_copy( Kokkos::Impl::throw_runtime_exception(message); } #endif - exec_space.fence(); #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::endDeepCopy(); @@ -2851,11 +2989,7 @@ inline void deep_copy( dst_memory_space>::accessible }; - // Checking for Overlapping Views. - dst_value_type* dst_start = dst.data(); - dst_value_type* dst_end = dst.data() + dst.span(); - src_value_type* src_start = src.data(); - src_value_type* src_end = src.data() + src.span(); + // Error out for non-identical overlapping views. if ((((std::ptrdiff_t)dst_start < (std::ptrdiff_t)src_end) && ((std::ptrdiff_t)dst_end > (std::ptrdiff_t)src_start)) && ((dst.span_is_contiguous() && src.span_is_contiguous()))) { @@ -2881,23 +3015,27 @@ inline void deep_copy( (src.extent(4) != dst.extent(4)) || (src.extent(5) != dst.extent(5)) || (src.extent(6) != dst.extent(6)) || (src.extent(7) != dst.extent(7))) { #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - exec_space.fence(); if (ExecCanAccessSrcDst) { Kokkos::Impl::ViewRemap(dst, src); + exec_space.fence(); } else if (DstExecCanAccessSrc) { // Copying data between views in accessible memory spaces and either // non-contiguous or incompatible shape. - Kokkos::Impl::ViewRemap(dst, src); + exec_space.fence(); + Kokkos::Impl::ViewRemap(dst, + src); + dst_execution_space().fence(); } else if (SrcExecCanAccessDst) { // Copying data between views in accessible memory spaces and either // non-contiguous or incompatible shape. + exec_space.fence(); Kokkos::Impl::ViewRemap(dst, src); + src_execution_space().fence(); } else { Kokkos::Impl::throw_runtime_exception( "deep_copy given views that would require a temporary allocation"); } - exec_space.fence(); #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::endDeepCopy(); @@ -2946,16 +3084,26 @@ inline void deep_copy( ((dst_type::rank < 7) || (dst.stride_6() == src.stride_6())) && ((dst_type::rank < 8) || (dst.stride_7() == src.stride_7()))) { const size_t nbytes = sizeof(typename dst_type::value_type) * dst.span(); - exec_space.fence(); if ((void*)dst.data() != (void*)src.data()) { Kokkos::Impl::DeepCopy( exec_space, dst.data(), src.data(), nbytes); } - exec_space.fence(); } else { - exec_space.fence(); - Impl::view_copy(dst, src); - exec_space.fence(); + // Copying data between views in accessible memory spaces and either + // non-contiguous or incompatible shape. + if (ExecCanAccessSrcDst) { + Impl::view_copy(exec_space, dst, src); + } else if (DstExecCanAccessSrc || SrcExecCanAccessDst) { + using cpy_exec_space = + typename std::conditional::type; + exec_space.fence(); + Impl::view_copy(cpy_exec_space(), dst, src); + cpy_exec_space().fence(); + } else { + Kokkos::Impl::throw_runtime_exception( + "deep_copy given views that would require a temporary allocation"); + } } #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { @@ -3285,7 +3433,7 @@ inline typename Kokkos::View::HostMirror create_mirror( typename std::enable_if< std::is_same::specialize, void>::value && !std::is_same::array_layout, - Kokkos::LayoutStride>::value>::type* = 0) { + Kokkos::LayoutStride>::value>::type* = nullptr) { typedef View src_type; typedef typename src_type::HostMirror dst_type; @@ -3321,7 +3469,7 @@ inline typename Kokkos::View::HostMirror create_mirror( typename std::enable_if< std::is_same::specialize, void>::value && std::is_same::array_layout, - Kokkos::LayoutStride>::value>::type* = 0) { + Kokkos::LayoutStride>::value>::type* = nullptr) { typedef View src_type; typedef typename src_type::HostMirror dst_type; @@ -3353,7 +3501,8 @@ template typename Impl::MirrorType::view_type create_mirror( const Space&, const Kokkos::View& src, typename std::enable_if::specialize, void>::value>::type* = 0) { + typename ViewTraits::specialize, void>::value>::type* = + nullptr) { return typename Impl::MirrorType::view_type(src.label(), src.layout()); } @@ -3367,7 +3516,7 @@ inline typename Kokkos::View::HostMirror create_mirror_view( typename Kokkos::View::HostMirror::memory_space>::value && std::is_same::data_type, typename Kokkos::View::HostMirror::data_type>:: - value)>::type* = 0) { + value)>::type* = nullptr) { return src; } @@ -3389,7 +3538,8 @@ template typename Impl::MirrorViewType::view_type create_mirror_view( const Space&, const Kokkos::View& src, typename std::enable_if< - Impl::MirrorViewType::is_same_memspace>::type* = 0) { + Impl::MirrorViewType::is_same_memspace>::type* = + nullptr) { return src; } @@ -3411,8 +3561,10 @@ create_mirror_view_and_copy( const Space&, const Kokkos::View& src, std::string const& name = "", typename std::enable_if< - Impl::MirrorViewType::is_same_memspace>::type* = 0) { + Impl::MirrorViewType::is_same_memspace>::type* = + nullptr) { (void)name; + fence(); // same behavior as deep_copy(src, src) return src; } @@ -3427,7 +3579,8 @@ create_mirror_view_and_copy( !Impl::MirrorViewType::is_same_memspace>::type* = 0) { using Mirror = typename Impl::MirrorViewType::view_type; std::string label = name.empty() ? src.label() : name; - auto mirror = Mirror(ViewAllocateWithoutInitializing(label), src.layout()); + auto mirror = typename Mirror::non_const_type{ + ViewAllocateWithoutInitializing(label), src.layout()}; deep_copy(mirror, src); return mirror; } @@ -3439,7 +3592,8 @@ typename Impl::MirrorViewType::view_type create_mirror_view( const Space&, const Kokkos::View& src, Kokkos::Impl::WithoutInitializing_t, typename std::enable_if< - Impl::MirrorViewType::is_same_memspace>::type* = 0) { + Impl::MirrorViewType::is_same_memspace>::type* = + nullptr) { return src; } diff --git a/lib/kokkos/core/src/Kokkos_Core.hpp b/lib/kokkos/core/src/Kokkos_Core.hpp index 7661efeca7..8392f0f3e5 100644 --- a/lib/kokkos/core/src/Kokkos_Core.hpp +++ b/lib/kokkos/core/src/Kokkos_Core.hpp @@ -58,13 +58,9 @@ #include #endif -//#if defined( KOKKOS_ENABLE_OPENMPTARGET ) +#if defined(KOKKOS_ENABLE_OPENMPTARGET) #include #include -//#endif - -#if defined(KOKKOS_ENABLE_QTHREADS) -#include #endif #if defined(KOKKOS_ENABLE_HPX) @@ -82,6 +78,9 @@ #if defined(KOKKOS_ENABLE_ROCM) #include #endif +#if defined(KOKKOS_ENABLE_HIP) +#include +#endif #include #include @@ -93,9 +92,7 @@ #include #include #include - #include - #include #include #include @@ -123,7 +120,15 @@ struct InitArguments { void initialize(int& narg, char* arg[]); -void initialize(const InitArguments& args = InitArguments()); +void initialize(InitArguments args = InitArguments()); + +namespace Impl { + +void pre_initialize(const InitArguments& args); + +void post_initialize(const InitArguments& args); + +} // namespace Impl bool is_initialized() noexcept; diff --git a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp index 5b89dc51ca..4828a95775 100644 --- a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp +++ b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp @@ -99,10 +99,6 @@ class HBWSpace; /// Memory space for hbw_malloc from memkind (e.g. for KNL class Serial; ///< Execution space main process on CPU. #endif -#if defined(KOKKOS_ENABLE_QTHREADS) -class Qthreads; ///< Execution space with Qthreads back-end. -#endif - #if defined(KOKKOS_ENABLE_HPX) namespace Experimental { class HPX; ///< Execution space with HPX back-end. @@ -124,13 +120,6 @@ class OpenMPTargetSpace; } // namespace Experimental #endif -#if defined(KOKKOS_ENABLE_CUDA) -class CudaSpace; ///< Memory space on Cuda GPU -class CudaUVMSpace; ///< Memory space on Cuda GPU with UVM -class CudaHostPinnedSpace; ///< Memory space on Host accessible to Cuda GPU -class Cuda; ///< Execution space for Cuda GPU -#endif - #if defined(KOKKOS_ENABLE_ROCM) namespace Experimental { class ROCmSpace; ///< Memory space on ROCm GPU @@ -138,11 +127,20 @@ class ROCm; ///< Execution space for ROCm GPU } // namespace Experimental #endif +#if defined(KOKKOS_ENABLE_HIP) +namespace Experimental { +class HIPSpace; ///< Memory space on HIP GPU +class HIP; ///< Execution space for HIP GPU +} // namespace Experimental +#endif + template struct Device; } // namespace Kokkos +#include "Cuda/Kokkos_Cuda_fwd.hpp" + //---------------------------------------------------------------------------- // Set the default execution space. @@ -157,44 +155,42 @@ namespace Kokkos { typedef Cuda DefaultExecutionSpace; #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET) typedef Experimental::OpenMPTarget DefaultExecutionSpace; +#elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HIP) +typedef Experimental::HIP DefaultExecutionSpace; #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM) typedef Experimental::ROCm DefaultExecutionSpace; #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP) typedef OpenMP DefaultExecutionSpace; #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS) typedef Threads DefaultExecutionSpace; -//#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) -// typedef Qthreads DefaultExecutionSpace; #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX) typedef Kokkos::Experimental::HPX DefaultExecutionSpace; #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL) typedef Serial DefaultExecutionSpace; #else #error \ - "At least one of the following execution spaces must be defined in order to use Kokkos: Kokkos::Cuda, Kokkos::Experimental::OpenMPTarget, Kokkos::OpenMP, Kokkos::Threads, Kokkos::Qthreads, or Kokkos::Serial." + "At least one of the following execution spaces must be defined in order to use Kokkos: Kokkos::Cuda, Kokkos::Experimental::HIP, Kokkos::Experimental::OpenMPTarget, Kokkos::OpenMP, Kokkos::Threads, Kokkos::Experimental::HPX, or Kokkos::Serial." #endif #if defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP) typedef OpenMP DefaultHostExecutionSpace; #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS) typedef Threads DefaultHostExecutionSpace; -//#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) -// typedef Qthreads DefaultHostExecutionSpace; +#elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX) +typedef Kokkos::Experimental::HPX DefaultHostExecutionSpace; #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL) typedef Serial DefaultHostExecutionSpace; #elif defined(KOKKOS_ENABLE_OPENMP) typedef OpenMP DefaultHostExecutionSpace; #elif defined(KOKKOS_ENABLE_THREADS) typedef Threads DefaultHostExecutionSpace; -//#elif defined( KOKKOS_ENABLE_QTHREADS ) -// typedef Qthreads DefaultHostExecutionSpace; #elif defined(KOKKOS_ENABLE_HPX) typedef Kokkos::Experimental::HPX DefaultHostExecutionSpace; #elif defined(KOKKOS_ENABLE_SERIAL) typedef Serial DefaultHostExecutionSpace; #else #error \ - "At least one of the following execution spaces must be defined in order to use Kokkos: Kokkos::OpenMP, Kokkos::Threads, Kokkos::Qthreads, or Kokkos::Serial." + "At least one of the following execution spaces must be defined in order to use Kokkos: Kokkos::OpenMP, Kokkos::Threads, Kokkos::Experimental::HPX, or Kokkos::Serial." #endif } // namespace Kokkos @@ -213,6 +209,8 @@ namespace Impl { typedef Kokkos::CudaSpace ActiveExecutionMemorySpace; #elif defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_ROCM_GPU) typedef Kokkos::HostSpace ActiveExecutionMemorySpace; +#elif defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HIP_GPU) +typedef Kokkos::Experimental::HIPSpace ActiveExecutionMemorySpace; #elif defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) typedef Kokkos::HostSpace ActiveExecutionMemorySpace; #else diff --git a/lib/kokkos/core/src/Kokkos_Crs.hpp b/lib/kokkos/core/src/Kokkos_Crs.hpp index f57863263b..3725ba2604 100644 --- a/lib/kokkos/core/src/Kokkos_Crs.hpp +++ b/lib/kokkos/core/src/Kokkos_Crs.hpp @@ -105,12 +105,12 @@ class Crs { /* * Default Constructors, operators and destructor */ - KOKKOS_FUNCTION Crs() = default; - KOKKOS_FUNCTION Crs(Crs const&) = default; - KOKKOS_FUNCTION Crs(Crs&&) = default; - KOKKOS_FUNCTION Crs& operator=(Crs const&) = default; - KOKKOS_FUNCTION Crs& operator=(Crs&&) = default; - KOKKOS_FUNCTION ~Crs() = default; + KOKKOS_DEFAULTED_FUNCTION Crs() = default; + KOKKOS_DEFAULTED_FUNCTION Crs(Crs const&) = default; + KOKKOS_DEFAULTED_FUNCTION Crs(Crs&&) = default; + KOKKOS_DEFAULTED_FUNCTION Crs& operator=(Crs const&) = default; + KOKKOS_DEFAULTED_FUNCTION Crs& operator=(Crs&&) = default; + KOKKOS_DEFAULTED_FUNCTION ~Crs() = default; /** \brief Assign to a view of the rhs array. * If the old view is the last view @@ -313,7 +313,7 @@ struct CountAndFillBase; template struct CountAndFillBase { - using data_type = typename CrsType::size_type; + using data_type = typename CrsType::data_type; using size_type = typename CrsType::size_type; using row_map_type = typename CrsType::row_map_type; using counts_type = row_map_type; @@ -343,7 +343,7 @@ struct CountAndFillBase { #if defined(KOKKOS_ENABLE_CUDA) template struct CountAndFillBase { - using data_type = typename CrsType::size_type; + using data_type = typename CrsType::data_type; using size_type = typename CrsType::size_type; using row_map_type = typename CrsType::row_map_type; using counts_type = row_map_type; diff --git a/lib/kokkos/core/src/Kokkos_Cuda.hpp b/lib/kokkos/core/src/Kokkos_Cuda.hpp index ad62ecf383..ed51e95778 100644 --- a/lib/kokkos/core/src/Kokkos_Cuda.hpp +++ b/lib/kokkos/core/src/Kokkos_Cuda.hpp @@ -199,8 +199,7 @@ class Cuda { //-------------------------------------------------- //! \name Cuda space instances - KOKKOS_INLINE_FUNCTION - ~Cuda() {} + ~Cuda() = default; Cuda(); @@ -258,6 +257,7 @@ class Cuda { cudaStream_t cuda_stream() const; int cuda_device() const; + const cudaDeviceProp& cuda_device_prop() const; //@} //-------------------------------------------------------------------------- @@ -267,11 +267,21 @@ class Cuda { inline Impl::CudaInternal* impl_internal_space_instance() const { return m_space_instance; } + uint32_t impl_instance_id() const noexcept { return 0; } private: Impl::CudaInternal* m_space_instance; }; +namespace Profiling { +namespace Experimental { +template <> +struct DeviceTypeTraits { + /// \brief An ID to differentiate (for example) Serial from OpenMP in Tooling + static constexpr DeviceType id = DeviceType::Cuda; +}; +} // namespace Experimental +} // namespace Profiling } // namespace Kokkos /*--------------------------------------------------------------------------*/ diff --git a/lib/kokkos/core/src/Kokkos_CudaSpace.hpp b/lib/kokkos/core/src/Kokkos_CudaSpace.hpp index 34db47f1c0..53e3b77786 100644 --- a/lib/kokkos/core/src/Kokkos_CudaSpace.hpp +++ b/lib/kokkos/core/src/Kokkos_CudaSpace.hpp @@ -166,7 +166,7 @@ class CudaUVMSpace { /*--------------------------------*/ /** \brief CudaUVMSpace specific routine */ - static int number_of_allocations(); + KOKKOS_DEPRECATED static int number_of_allocations(); /*--------------------------------*/ @@ -401,6 +401,126 @@ struct DeepCopy { DeepCopy(const Cuda&, void* dst, const void* src, size_t); }; +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + DeepCopy(const Cuda& instance, void* dst, const void* src, size_t n) { + (void)DeepCopy(instance, dst, src, n); + } +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + DeepCopy(const Cuda& instance, void* dst, const void* src, size_t n) { + (void)DeepCopy(instance, dst, src, n); + } +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + DeepCopy(const Cuda& instance, void* dst, const void* src, size_t n) { + (void)DeepCopy(instance, dst, src, n); + } +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + DeepCopy(const Cuda& instance, void* dst, const void* src, size_t n) { + (void)DeepCopy(instance, dst, src, n); + } +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + DeepCopy(const Cuda& instance, void* dst, const void* src, size_t n) { + (void)DeepCopy(instance, dst, src, n); + } +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + DeepCopy(const Cuda& instance, void* dst, const void* src, size_t n) { + (void)DeepCopy(instance, dst, src, n); + } +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + DeepCopy(const Cuda& instance, void* dst, const void* src, size_t n) { + (void)DeepCopy(instance, dst, src, n); + } +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + DeepCopy(const Cuda& instance, void* dst, const void* src, size_t n) { + (void)DeepCopy(instance, dst, src, n); + } +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + DeepCopy(const Cuda& instance, void* dst, const void* src, size_t n) { + (void)DeepCopy(instance, dst, src, n); + } +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + DeepCopy(const Cuda& instance, void* dst, const void* src, size_t n) { + (void)DeepCopy(instance, dst, src, n); + } +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + DeepCopy(const Cuda& instance, void* dst, const void* src, size_t n) { + (void)DeepCopy(instance, dst, src, n); + } +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + DeepCopy(const Cuda& instance, void* dst, const void* src, size_t n) { + (void)DeepCopy(instance, dst, src, n); + } +}; + template struct DeepCopy { inline DeepCopy(void* dst, const void* src, size_t n) { @@ -640,8 +760,8 @@ struct VerifyExecutionCanAccessMemorySpace struct VerifyExecutionCanAccessMemorySpace< - typename enable_if::value, - Kokkos::CudaSpace>::type, + typename std::enable_if::value, + Kokkos::CudaSpace>::type, OtherSpace> { enum { value = false }; KOKKOS_INLINE_FUNCTION static void verify(void) { diff --git a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp index bf3a134b64..11910138d3 100644 --- a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp +++ b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp @@ -193,6 +193,7 @@ class RangePolicy : public Impl::PolicyTraits { inline void set(const ChunkSize& chunksize, Args... args) { m_granularity = chunksize.value; m_granularity_mask = m_granularity - 1; + set(args...); } public: @@ -210,8 +211,8 @@ class RangePolicy : public Impl::PolicyTraits { private: /** \brief finalize chunk_size if it was set to AUTO*/ inline void set_auto_chunk_size() { - typename traits::index_type concurrency = - traits::execution_space::concurrency(); + int64_t concurrency = + static_cast(traits::execution_space::concurrency()); if (concurrency == 0) concurrency = 1; if (m_granularity > 0) { @@ -219,12 +220,14 @@ class RangePolicy : public Impl::PolicyTraits { Kokkos::abort("RangePolicy blocking granularity must be power of two"); } - member_type new_chunk_size = 1; - while (new_chunk_size * 100 * concurrency < m_end - m_begin) + int64_t new_chunk_size = 1; + while (new_chunk_size * 100 * concurrency < + static_cast(m_end - m_begin)) new_chunk_size *= 2; if (new_chunk_size < 128) { new_chunk_size = 1; - while ((new_chunk_size * 40 * concurrency < m_end - m_begin) && + while ((new_chunk_size * 40 * concurrency < + static_cast(m_end - m_begin)) && (new_chunk_size < 128)) new_chunk_size *= 2; } @@ -483,7 +486,6 @@ struct ScratchRequest { level = level_; per_team = 0; per_thread = thread_value.value; - ; } inline ScratchRequest(const int& level_, const Impl::PerTeamValue& team_value, @@ -491,7 +493,6 @@ struct ScratchRequest { level = level_; per_team = team_value.value; per_thread = thread_value.value; - ; } inline ScratchRequest(const int& level_, @@ -500,7 +501,6 @@ struct ScratchRequest { level = level_; per_team = team_value.value; per_thread = thread_value.value; - ; } }; diff --git a/lib/kokkos/core/src/Kokkos_Extents.hpp b/lib/kokkos/core/src/Kokkos_Extents.hpp index 2e07e8b76b..856adf9cf9 100644 --- a/lib/kokkos/core/src/Kokkos_Extents.hpp +++ b/lib/kokkos/core/src/Kokkos_Extents.hpp @@ -97,36 +97,39 @@ struct _parse_impl { // backwards template struct _parse_impl< - T*, Experimental::Extents, + T*, Kokkos::Experimental::Extents, typename std::enable_if<_all_remaining_extents_dynamic::value>::type> - : _parse_impl> {}; + : _parse_impl> { +}; // int*(*[x])[y] should still work also (meaning int[][x][][y]) template -struct _parse_impl, - typename std::enable_if< - not _all_remaining_extents_dynamic::value>::type> { +struct _parse_impl< + T*, Kokkos::Experimental::Extents, + typename std::enable_if::value>::type> { using _next = Kokkos::Experimental::AppendExtent< - typename _parse_impl, void>::type, - Experimental::dynamic_extent>; + typename _parse_impl, + void>::type, + Kokkos::Experimental::dynamic_extent>; using type = typename _next::type; }; template -struct _parse_impl, void> - : _parse_impl, void> + : _parse_impl< + T, Kokkos::Experimental::Extents // TODO @pedantic this // could be a // narrowing cast - > {}; + > {}; } // end namespace _parse_view_extents_impl template struct ParseViewExtents { using type = typename _parse_view_extents_impl ::_parse_impl< - DataType, Experimental::Extents<>>::type; + DataType, Kokkos::Experimental::Extents<>>::type; }; template @@ -135,7 +138,7 @@ struct ApplyExtent { }; template -struct ApplyExtent { +struct ApplyExtent { using type = ValueType*; }; @@ -150,15 +153,17 @@ struct ApplyExtent { }; template -struct ApplyExtent { +struct ApplyExtent { using type = - typename ApplyExtent::type*; + typename ApplyExtent::type*; }; template -struct ApplyExtent { +struct ApplyExtent { using type = - typename ApplyExtent::type[N]; + typename ApplyExtent::type[N]; }; } // end namespace Impl diff --git a/lib/kokkos/core/src/Kokkos_Future.hpp b/lib/kokkos/core/src/Kokkos_Future.hpp index 15a5d39aad..1995e2609a 100644 --- a/lib/kokkos/core/src/Kokkos_Future.hpp +++ b/lib/kokkos/core/src/Kokkos_Future.hpp @@ -296,7 +296,8 @@ class BasicFuture { task_base* m_task; - KOKKOS_INLINE_FUNCTION explicit BasicFuture(task_base* task) : m_task(0) { + KOKKOS_INLINE_FUNCTION explicit BasicFuture(task_base* task) + : m_task(nullptr) { if (task) queue_type::assign(&m_task, task); } @@ -306,7 +307,7 @@ class BasicFuture { //---------------------------------------- KOKKOS_INLINE_FUNCTION - bool is_null() const { return 0 == m_task; } + bool is_null() const { return nullptr == m_task; } KOKKOS_INLINE_FUNCTION int reference_count() const { @@ -317,7 +318,7 @@ class BasicFuture { KOKKOS_INLINE_FUNCTION void clear() { - if (m_task) queue_type::assign(&m_task, (task_base*)0); + if (m_task) queue_type::assign(&m_task, nullptr); } //---------------------------------------- @@ -332,11 +333,11 @@ class BasicFuture { KOKKOS_INLINE_FUNCTION BasicFuture(BasicFuture&& rhs) noexcept : m_task(rhs.m_task) { - rhs.m_task = 0; + rhs.m_task = nullptr; } KOKKOS_INLINE_FUNCTION - BasicFuture(const BasicFuture& rhs) : m_task(0) { + BasicFuture(const BasicFuture& rhs) : m_task(nullptr) { if (rhs.m_task) queue_type::assign(&m_task, rhs.m_task); } @@ -344,7 +345,7 @@ class BasicFuture { BasicFuture& operator=(BasicFuture&& rhs) noexcept { clear(); m_task = rhs.m_task; - rhs.m_task = 0; + rhs.m_task = nullptr; return *this; } @@ -420,13 +421,13 @@ class BasicFuture { KOKKOS_INLINE_FUNCTION int is_ready() const noexcept { - return (0 == m_task) || + return (nullptr == m_task) || (((task_base*)task_base::LockTag) == m_task->m_wait); } KOKKOS_INLINE_FUNCTION const typename Impl::TaskResult::reference_type get() const { - if (0 == m_task) { + if (nullptr == m_task) { Kokkos::abort("Kokkos:::Future::get ERROR: is_null()"); } return Impl::TaskResult::get(m_task); diff --git a/lib/kokkos/core/src/Kokkos_HBWSpace.hpp b/lib/kokkos/core/src/Kokkos_HBWSpace.hpp index c1f03f8962..ce36b018cf 100644 --- a/lib/kokkos/core/src/Kokkos_HBWSpace.hpp +++ b/lib/kokkos/core/src/Kokkos_HBWSpace.hpp @@ -110,19 +110,15 @@ class HBWSpace { typedef Kokkos::OpenMP execution_space; #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS) typedef Kokkos::Threads execution_space; -//#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) -// typedef Kokkos::Qthreads execution_space; #elif defined(KOKKOS_ENABLE_OPENMP) typedef Kokkos::OpenMP execution_space; #elif defined(KOKKOS_ENABLE_THREADS) typedef Kokkos::Threads execution_space; -//#elif defined( KOKKOS_ENABLE_QTHREADS ) -// typedef Kokkos::Qthreads execution_space; #elif defined(KOKKOS_ENABLE_SERIAL) typedef Kokkos::Serial execution_space; #else #error \ - "At least one of the following host execution spaces must be defined: Kokkos::OpenMP, Kokkos::Threads, Kokkos::Qhreads, or Kokkos::Serial. You might be seeing this message if you disabled the Kokkos::Serial device explicitly using the Kokkos_ENABLE_Serial:BOOL=OFF CMake option, but did not enable any of the other host execution space devices." + "At least one of the following host execution spaces must be defined: Kokkos::OpenMP, Kokkos::Threads, or Kokkos::Serial. You might be seeing this message if you disabled the Kokkos::Serial device explicitly using the Kokkos_ENABLE_Serial:BOOL=OFF CMake option, but did not enable any of the other host execution space devices." #endif //! This memory space preferred device_type @@ -192,7 +188,12 @@ class SharedAllocationRecord const Kokkos::Experimental::HBWSpace m_space; protected: - ~SharedAllocationRecord(); + ~SharedAllocationRecord() +#if defined( \ + KOKKOS_IMPL_INTEL_WORKAROUND_NOEXCEPT_SPECIFICATION_VIRTUAL_FUNCTION) + noexcept +#endif + ; SharedAllocationRecord() = default; SharedAllocationRecord( diff --git a/lib/kokkos/core/src/Kokkos_HIP.hpp b/lib/kokkos/core/src/Kokkos_HIP.hpp new file mode 100644 index 0000000000..4e9325c2d2 --- /dev/null +++ b/lib/kokkos/core/src/Kokkos_HIP.hpp @@ -0,0 +1,65 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HIP_HPP +#define KOKKOS_HIP_HPP + +#include + +#if defined(KOKKOS_ENABLE_HIP) + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#include +#include +#include + +#include +#include +#include +#include + +#endif +#endif diff --git a/lib/kokkos/core/src/Kokkos_HIP_Space.hpp b/lib/kokkos/core/src/Kokkos_HIP_Space.hpp new file mode 100644 index 0000000000..90bdb7b913 --- /dev/null +++ b/lib/kokkos/core/src/Kokkos_HIP_Space.hpp @@ -0,0 +1,758 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HIPSPACE_HPP +#define KOKKOS_HIPSPACE_HPP + +#include + +#if defined(KOKKOS_ENABLE_HIP) + +#include +#include +#include +#include +#include + +#include +#include +#include + +#include + +#include +/*--------------------------------------------------------------------------*/ + +namespace Kokkos { +namespace Experimental { +/** \brief HIP on-device memory management */ + +class HIPSpace { + public: + //! Tag this class as a kokkos memory space + using memory_space = HIPSpace; + using execution_space = Kokkos::Experimental::HIP; + using device_type = Kokkos::Device; + + using size_type = unsigned int; + + /*--------------------------------*/ + + HIPSpace(); + HIPSpace(HIPSpace&& rhs) = default; + HIPSpace(const HIPSpace& rhs) = default; + HIPSpace& operator=(HIPSpace&& rhs) = default; + HIPSpace& operator=(const HIPSpace& rhs) = default; + ~HIPSpace() = default; + + /**\brief Allocate untracked memory in the hip space */ + void* allocate(const size_t arg_alloc_size) const; + + /**\brief Deallocate untracked memory in the hip space */ + void deallocate(void* const arg_alloc_ptr, const size_t arg_alloc_size) const; + + /**\brief Return Name of the MemorySpace */ + static constexpr const char* name() { return "HIP"; } + + /*--------------------------------*/ + /** \brief Error reporting for HostSpace attempt to access HIPSpace */ + static void access_error(); + static void access_error(const void* const); + + private: + int m_device; ///< Which HIP device + + friend class Kokkos::Impl::SharedAllocationRecord< + Kokkos::Experimental::HIPSpace, void>; +}; + +} // namespace Experimental + +namespace Impl { + +/// \brief Initialize lock array for arbitrary size atomics. +/// +/// Arbitrary atomics are implemented using a hash table of locks +/// where the hash value is derived from the address of the +/// object for which an atomic operation is performed. +/// This function initializes the locks to zero (unset). +void init_lock_arrays_hip_space(); + +/// \brief Retrieve the pointer to the lock array for arbitrary size atomics. +/// +/// Arbitrary atomics are implemented using a hash table of locks +/// where the hash value is derived from the address of the +/// object for which an atomic operation is performed. +/// This function retrieves the lock array pointer. +/// If the array is not yet allocated it will do so. +int* atomic_lock_array_hip_space_ptr(bool deallocate = false); + +/// \brief Retrieve the pointer to the scratch array for team and thread private +/// global memory. +/// +/// Team and Thread private scratch allocations in +/// global memory are acquired via locks. +/// This function retrieves the lock array pointer. +/// If the array is not yet allocated it will do so. +int* scratch_lock_array_hip_space_ptr(bool deallocate = false); + +/// \brief Retrieve the pointer to the scratch array for unique identifiers. +/// +/// Unique identifiers in the range 0-HIP::concurrency +/// are provided via locks. +/// This function retrieves the lock array pointer. +/// If the array is not yet allocated it will do so. +int* threadid_lock_array_hip_space_ptr(bool deallocate = false); +} // namespace Impl +} // namespace Kokkos + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ + +namespace Kokkos { +namespace Experimental { +/** \brief Host memory that is accessible to HIP execution space + * through HIP's host-pinned memory allocation. + */ +class HIPHostPinnedSpace { + public: + //! Tag this class as a kokkos memory space + /** \brief Memory is in HostSpace so use the HostSpace::execution_space */ + using execution_space = HostSpace::execution_space; + using memory_space = HIPHostPinnedSpace; + using device_type = Kokkos::Device; + using size_type = unsigned int; + + /*--------------------------------*/ + + HIPHostPinnedSpace(); + HIPHostPinnedSpace(HIPHostPinnedSpace&& rhs) = default; + HIPHostPinnedSpace(const HIPHostPinnedSpace& rhs) = default; + HIPHostPinnedSpace& operator=(HIPHostPinnedSpace&& rhs) = default; + HIPHostPinnedSpace& operator=(const HIPHostPinnedSpace& rhs) = default; + ~HIPHostPinnedSpace() = default; + + /**\brief Allocate untracked memory in the space */ + void* allocate(const size_t arg_alloc_size) const; + + /**\brief Deallocate untracked memory in the space */ + void deallocate(void* const arg_alloc_ptr, const size_t arg_alloc_size) const; + + /**\brief Return Name of the MemorySpace */ + static constexpr const char* name() { return "HIPHostPinned"; } + + /*--------------------------------*/ +}; +} // namespace Experimental +} // namespace Kokkos + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ + +namespace Kokkos { +namespace Impl { + +static_assert( + Kokkos::Impl::MemorySpaceAccess::assignable, + ""); + +//---------------------------------------- + +template <> +struct MemorySpaceAccess { + enum { assignable = false }; + enum { accessible = false }; + enum { deepcopy = true }; +}; + +template <> +struct MemorySpaceAccess { + // HostSpace::execution_space == HIPHostPinnedSpace::execution_space + enum { assignable = true }; + enum { accessible = true }; + enum { deepcopy = true }; +}; + +//---------------------------------------- + +template <> +struct MemorySpaceAccess { + enum { assignable = false }; + enum { accessible = false }; + enum { deepcopy = true }; +}; + +template <> +struct MemorySpaceAccess { + // HIPSpace::execution_space != HIPHostPinnedSpace::execution_space + enum { assignable = false }; + enum { accessible = true }; // HIPSpace::execution_space + enum { deepcopy = true }; +}; + +//---------------------------------------- +// HIPHostPinnedSpace::execution_space == HostSpace::execution_space +// HIPHostPinnedSpace accessible to both HIP and Host + +template <> +struct MemorySpaceAccess { + enum { assignable = false }; // Cannot access from HIP + enum { accessible = true }; // HIPHostPinnedSpace::execution_space + enum { deepcopy = true }; +}; + +template <> +struct MemorySpaceAccess { + enum { assignable = false }; // Cannot access from Host + enum { accessible = false }; + enum { deepcopy = true }; +}; + +}; // namespace Impl +//---------------------------------------- + +} // namespace Kokkos + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ + +namespace Kokkos { +namespace Impl { + +void DeepCopyAsyncHIP(void* dst, const void* src, size_t n); + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t); + DeepCopy(const Kokkos::Experimental::HIP&, void* dst, const void* src, + size_t); +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t); + DeepCopy(const Kokkos::Experimental::HIP&, void* dst, const void* src, + size_t); +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t); + DeepCopy(const Kokkos::Experimental::HIP&, void* dst, const void* src, + size_t); +}; + +template +struct DeepCopy { + inline DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy( + dst, src, n); + } + + inline DeepCopy(const ExecutionSpace& exec, void* dst, const void* src, + size_t n) { + exec.fence(); + DeepCopyAsyncHIP(dst, src, n); + } +}; + +template +struct DeepCopy { + inline DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + + inline DeepCopy(const ExecutionSpace& exec, void* dst, const void* src, + size_t n) { + exec.fence(); + DeepCopyAsyncHIP(dst, src, n); + } +}; + +template +struct DeepCopy { + inline DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + + inline DeepCopy(const ExecutionSpace& exec, void* dst, const void* src, + size_t n) { + exec.fence(); + DeepCopyAsyncHIP(dst, src, n); + } +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t); + DeepCopy(const Kokkos::Experimental::HIP&, void* dst, const void* src, + size_t); +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t); + DeepCopy(const Kokkos::Experimental::HIP&, void* dst, const void* src, + size_t); +}; + +template <> +struct DeepCopy { + DeepCopy(void* dst, const void* src, size_t); + DeepCopy(const Kokkos::Experimental::HIP&, void* dst, const void* src, + size_t); +}; + +template +struct DeepCopy { + inline DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + + inline DeepCopy(const ExecutionSpace& exec, void* dst, const void* src, + size_t n) { + exec.fence(); + DeepCopyAsyncHIP(dst, src, n); + } +}; + +template +struct DeepCopy { + inline DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + + inline DeepCopy(const ExecutionSpace& exec, void* dst, const void* src, + size_t n) { + exec.fence(); + DeepCopyAsyncHIP(dst, src, n); + } +}; + +template +struct DeepCopy { + inline DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + + inline DeepCopy(const ExecutionSpace& exec, void* dst, const void* src, + size_t n) { + exec.fence(); + DeepCopyAsyncHIP(dst, src, n); + } +}; + +template +struct DeepCopy { + inline DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + + inline DeepCopy(const ExecutionSpace& exec, void* dst, const void* src, + size_t n) { + exec.fence(); + DeepCopyAsyncHIP(dst, src, n); + } +}; + +template +struct DeepCopy { + inline DeepCopy(void* dst, const void* src, size_t n) { + (void)DeepCopy(dst, src, n); + } + + inline DeepCopy(const ExecutionSpace& exec, void* dst, const void* src, + size_t n) { + exec.fence(); + DeepCopyAsyncHIP(dst, src, n); + } +}; +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +/** Running in HIPSpace attempting to access HostSpace: error */ +template <> +struct VerifyExecutionCanAccessMemorySpace { + enum { value = false }; + KOKKOS_INLINE_FUNCTION static void verify(void) { + Kokkos::abort("HIP code attempted to access HostSpace memory"); + } + + KOKKOS_INLINE_FUNCTION static void verify(const void*) { + Kokkos::abort("HIP code attempted to access HostSpace memory"); + } +}; + +/** Running in HIPSpace accessing HIPHostPinnedSpace: ok */ +template <> +struct VerifyExecutionCanAccessMemorySpace< + Kokkos::Experimental::HIPSpace, Kokkos::Experimental::HIPHostPinnedSpace> { + enum { value = true }; + KOKKOS_INLINE_FUNCTION static void verify(void) {} + KOKKOS_INLINE_FUNCTION static void verify(const void*) {} +}; + +/** Running in HIPSpace attempting to access an unknown space: error */ +template +struct VerifyExecutionCanAccessMemorySpace< + typename std::enable_if< + !std::is_same::value, + Kokkos::Experimental::HIPSpace>::type, + OtherSpace> { + enum { value = false }; + KOKKOS_INLINE_FUNCTION static void verify(void) { + Kokkos::abort("HIP code attempted to access unknown Space memory"); + } + + KOKKOS_INLINE_FUNCTION static void verify(const void*) { + Kokkos::abort("HIP code attempted to access unknown Space memory"); + } +}; + +//---------------------------------------------------------------------------- +/** Running in HostSpace attempting to access HIPSpace */ +template <> +struct VerifyExecutionCanAccessMemorySpace { + enum { value = false }; + inline static void verify(void) { + Kokkos::Experimental::HIPSpace::access_error(); + } + inline static void verify(const void* p) { + Kokkos::Experimental::HIPSpace::access_error(p); + } +}; + +/** Running in HostSpace accessing HIPHostPinnedSpace is OK */ +template <> +struct VerifyExecutionCanAccessMemorySpace< + Kokkos::HostSpace, Kokkos::Experimental::HIPHostPinnedSpace> { + enum { value = true }; + KOKKOS_INLINE_FUNCTION static void verify(void) {} + KOKKOS_INLINE_FUNCTION static void verify(const void*) {} +}; +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template <> +class SharedAllocationRecord + : public SharedAllocationRecord { + private: + typedef SharedAllocationRecord RecordBase; + + SharedAllocationRecord(const SharedAllocationRecord&) = delete; + SharedAllocationRecord& operator=(const SharedAllocationRecord&) = delete; + + static void deallocate(RecordBase*); + +#ifdef KOKKOS_DEBUG + static RecordBase s_root_record; +#endif + + const Kokkos::Experimental::HIPSpace m_space; + + protected: + ~SharedAllocationRecord(); + + SharedAllocationRecord( + const Kokkos::Experimental::HIPSpace& arg_space, + const std::string& arg_label, const size_t arg_alloc_size, + const RecordBase::function_type arg_dealloc = &deallocate); + + public: + std::string get_label() const; + + static SharedAllocationRecord* allocate( + const Kokkos::Experimental::HIPSpace& arg_space, + const std::string& arg_label, const size_t arg_alloc_size); + + /**\brief Allocate tracked memory in the space */ + static void* allocate_tracked(const Kokkos::Experimental::HIPSpace& arg_space, + const std::string& arg_label, + const size_t arg_alloc_size); + + /**\brief Reallocate tracked memory in the space */ + static void* reallocate_tracked(void* const arg_alloc_ptr, + const size_t arg_alloc_size); + + /**\brief Deallocate tracked memory in the space */ + static void deallocate_tracked(void* const arg_alloc_ptr); + + static SharedAllocationRecord* get_record(void* arg_alloc_ptr); + + static void print_records(std::ostream&, + const Kokkos::Experimental::HIPSpace&, + bool detail = false); +}; + +template <> +class SharedAllocationRecord + : public SharedAllocationRecord { + private: + typedef SharedAllocationRecord RecordBase; + + SharedAllocationRecord(const SharedAllocationRecord&) = delete; + SharedAllocationRecord& operator=(const SharedAllocationRecord&) = delete; + + static void deallocate(RecordBase*); + +#ifdef KOKKOS_DEBUG + static RecordBase s_root_record; +#endif + + const Kokkos::Experimental::HIPHostPinnedSpace m_space; + + protected: + ~SharedAllocationRecord(); + SharedAllocationRecord() : RecordBase(), m_space() {} + + SharedAllocationRecord( + const Kokkos::Experimental::HIPHostPinnedSpace& arg_space, + const std::string& arg_label, const size_t arg_alloc_size, + const RecordBase::function_type arg_dealloc = &deallocate); + + public: + std::string get_label() const; + + static SharedAllocationRecord* allocate( + const Kokkos::Experimental::HIPHostPinnedSpace& arg_space, + const std::string& arg_label, const size_t arg_alloc_size); + /**\brief Allocate tracked memory in the space */ + static void* allocate_tracked( + const Kokkos::Experimental::HIPHostPinnedSpace& arg_space, + const std::string& arg_label, const size_t arg_alloc_size); + + /**\brief Reallocate tracked memory in the space */ + static void* reallocate_tracked(void* const arg_alloc_ptr, + const size_t arg_alloc_size); + + /**\brief Deallocate tracked memory in the space */ + static void deallocate_tracked(void* const arg_alloc_ptr); + + static SharedAllocationRecord* get_record(void* arg_alloc_ptr); + + static void print_records(std::ostream&, + const Kokkos::Experimental::HIPHostPinnedSpace&, + bool detail = false); +}; +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Experimental { +namespace Impl { +class HIPInternal; +} +/// \class HIP +/// \brief Kokkos device for multicore processors in the host memory space. +class HIP { + public: + //------------------------------------ + //! \name Type declarations that all Kokkos devices must provide. + //@{ + + //! Tag this class as a kokkos execution space + using execution_space = HIP; + using memory_space = HIPSpace; + using device_type = Kokkos::Device; + + using array_layout = LayoutLeft; + using size_type = HIPSpace::size_type; + + using scratch_memory_space = ScratchMemorySpace; + + ~HIP() = default; + HIP(); + // explicit HIP( const int instance_id ); + + HIP(HIP&&) = default; + HIP(const HIP&) = default; + HIP& operator=(HIP&&) = default; + HIP& operator=(const HIP&) = default; + + //@} + //------------------------------------ + //! \name Functions that all Kokkos devices must implement. + //@{ + + KOKKOS_INLINE_FUNCTION static int in_parallel() { +#if defined(__HIP_ARCH__) + return true; +#else + return false; +#endif + } + + /** \brief Wait until all dispatched functors complete. A noop for OpenMP. */ + static void impl_static_fence(); + void fence() const; + + /// \brief Print configuration information to the given output stream. + static void print_configuration(std::ostream&, const bool detail = false); + + /// \brief Free any resources being consumed by the device. + static void impl_finalize(); + + /** \brief Initialize the device. + * + */ + struct SelectDevice { + int hip_device_id; + SelectDevice() : hip_device_id(0) {} + explicit SelectDevice(int id) : hip_device_id(id) {} + }; + + int hip_device() const; + + static void impl_initialize(const SelectDevice = SelectDevice()); + + static int impl_is_initialized(); + + // static size_type device_arch(); + + // static size_type detect_device_count(); + + static int concurrency(); + static const char* name(); + + inline Impl::HIPInternal* impl_internal_space_instance() const { + return m_space_instance; + } + + uint32_t impl_instance_id() const noexcept { return 0; } + + private: + Impl::HIPInternal* m_space_instance; +}; +} // namespace Experimental +namespace Profiling { +namespace Experimental { +template <> +struct DeviceTypeTraits { + static constexpr DeviceType id = DeviceType::HIP; +}; +} // namespace Experimental +} // namespace Profiling +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { + +template <> +struct MemorySpaceAccess { + enum { assignable = false }; + enum { accessible = true }; + enum { deepcopy = false }; +}; + +template <> +struct VerifyExecutionCanAccessMemorySpace< + Kokkos::Experimental::HIP::memory_space, + Kokkos::Experimental::HIP::scratch_memory_space> { + enum { value = true }; + KOKKOS_INLINE_FUNCTION static void verify(void) {} + KOKKOS_INLINE_FUNCTION static void verify(const void*) {} +}; + +template <> +struct VerifyExecutionCanAccessMemorySpace< + Kokkos::HostSpace, Kokkos::Experimental::HIP::scratch_memory_space> { + enum { value = false }; + inline static void verify(void) { + Kokkos::Experimental::HIPSpace::access_error(); + } + inline static void verify(const void* p) { + Kokkos::Experimental::HIPSpace::access_error(p); + } +}; + +} // namespace Impl +} // namespace Kokkos + +#endif /* #if defined( KOKKOS_ENABLE_HIP ) */ +#endif /* #define KOKKOS_HIPSPACE_HPP */ diff --git a/lib/kokkos/core/src/Kokkos_HPX.hpp b/lib/kokkos/core/src/Kokkos_HPX.hpp index 46101c824f..10354635c5 100644 --- a/lib/kokkos/core/src/Kokkos_HPX.hpp +++ b/lib/kokkos/core/src/Kokkos_HPX.hpp @@ -83,6 +83,7 @@ #include #include #include +#include #include #include @@ -194,6 +195,7 @@ class HPX { const bool /* verbose */ = false) { std::cout << "HPX backend" << std::endl; } + uint32_t impl_instance_id() const noexcept { return 0; } static bool in_parallel(HPX const & = HPX()) noexcept { return false; } static void impl_static_fence(HPX const & = HPX()) @@ -228,8 +230,8 @@ class HPX { } template - static void partition_master(F const &f, int requested_num_partitions = 0, - int requested_partition_size = 0) { + static void partition_master(F const &, int requested_num_partitions = 0, + int = 0) { if (requested_num_partitions > 1) { Kokkos::abort( "Kokkos::Experimental::HPX::partition_master: can't partition an " @@ -297,6 +299,15 @@ class HPX { }; } // namespace Experimental +namespace Profiling { +namespace Experimental { +template <> +struct DeviceTypeTraits { + constexpr static DeviceType id = DeviceType::HPX; +}; +} // namespace Experimental +} // namespace Profiling + namespace Impl { template inline void dispatch_execute_task(Closure *closure) { @@ -462,7 +473,7 @@ struct HPXTeamMember { template KOKKOS_INLINE_FUNCTION typename std::enable_if::value>::type - team_reduce(const ReducerType &reducer) const {} + team_reduce(const ReducerType &) const {} template KOKKOS_INLINE_FUNCTION Type @@ -590,6 +601,11 @@ class TeamPolicyInternal template friend class TeamPolicyInternal; + const typename traits::execution_space &space() const { + static typename traits::execution_space m_space; + return m_space; + } + template TeamPolicyInternal(const TeamPolicyInternal &p) { @@ -612,8 +628,7 @@ class TeamPolicyInternal } TeamPolicyInternal(const typename traits::execution_space &, - int league_size_request, - const Kokkos::AUTO_t &team_size_request, + int league_size_request, const Kokkos::AUTO_t &, int /* vector_length_request */ = 1) : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0}, @@ -629,8 +644,7 @@ class TeamPolicyInternal init(league_size_request, team_size_request); } - TeamPolicyInternal(int league_size_request, - const Kokkos::AUTO_t &team_size_request, + TeamPolicyInternal(int league_size_request, const Kokkos::AUTO_t &, int /* vector_length_request */ = 1) : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0}, @@ -1169,7 +1183,7 @@ class ParallelReduce, ReducerType, const ViewType &arg_view, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void *>::type = NULL) + void *>::type = nullptr) : m_functor(arg_functor), m_policy(arg_policy), m_reducer(InvalidType()), @@ -1359,7 +1373,7 @@ class ParallelReduce, ReducerType, const ViewType &arg_view, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void *>::type = NULL) + void *>::type = nullptr) : m_functor(arg_functor), m_mdr_policy(arg_policy), m_policy(Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1)), @@ -1990,7 +2004,7 @@ class ParallelReduce, const ViewType &arg_result, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void *>::type = NULL) + void *>::type = nullptr) : m_functor(arg_functor), m_league(arg_policy.league_size()), m_policy(arg_policy), @@ -2241,28 +2255,28 @@ KOKKOS_INLINE_FUNCTION void parallel_scan( template KOKKOS_INLINE_FUNCTION void single( - const Impl::VectorSingleStruct &single_struct, + const Impl::VectorSingleStruct &, const FunctorType &lambda) { lambda(); } template KOKKOS_INLINE_FUNCTION void single( - const Impl::ThreadSingleStruct &single_struct, + const Impl::ThreadSingleStruct &, const FunctorType &lambda) { lambda(); } template KOKKOS_INLINE_FUNCTION void single( - const Impl::VectorSingleStruct &single_struct, + const Impl::VectorSingleStruct &, const FunctorType &lambda, ValueType &val) { lambda(val); } template KOKKOS_INLINE_FUNCTION void single( - const Impl::ThreadSingleStruct &single_struct, + const Impl::ThreadSingleStruct &, const FunctorType &lambda, ValueType &val) { lambda(val); } diff --git a/lib/kokkos/core/src/Kokkos_HostSpace.hpp b/lib/kokkos/core/src/Kokkos_HostSpace.hpp index c1b842c1c4..5bc50c7ff0 100644 --- a/lib/kokkos/core/src/Kokkos_HostSpace.hpp +++ b/lib/kokkos/core/src/Kokkos_HostSpace.hpp @@ -118,21 +118,17 @@ class HostSpace { typedef Kokkos::Threads execution_space; #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX) typedef Kokkos::Experimental::HPX execution_space; -//#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) -// typedef Kokkos::Qthreads execution_space; #elif defined(KOKKOS_ENABLE_OPENMP) typedef Kokkos::OpenMP execution_space; #elif defined(KOKKOS_ENABLE_THREADS) typedef Kokkos::Threads execution_space; -//#elif defined( KOKKOS_ENABLE_QTHREADS ) -// typedef Kokkos::Qthreads execution_space; #elif defined(KOKKOS_ENABLE_HPX) typedef Kokkos::Experimental::HPX execution_space; #elif defined(KOKKOS_ENABLE_SERIAL) typedef Kokkos::Serial execution_space; #else #error \ - "At least one of the following host execution spaces must be defined: Kokkos::OpenMP, Kokkos::Threads, Kokkos::Qthreads, or Kokkos::Serial. You might be seeing this message if you disabled the Kokkos::Serial device explicitly using the Kokkos_ENABLE_Serial:BOOL=OFF CMake option, but did not enable any of the other host execution space devices." + "At least one of the following host execution spaces must be defined: Kokkos::OpenMP, Kokkos::Threads, or Kokkos::Serial. You might be seeing this message if you disabled the Kokkos::Serial device explicitly using the Kokkos_ENABLE_Serial:BOOL=OFF CMake option, but did not enable any of the other host execution space devices." #endif //! This memory space preferred device_type @@ -248,7 +244,12 @@ class SharedAllocationRecord const Kokkos::HostSpace m_space; protected: - ~SharedAllocationRecord(); + ~SharedAllocationRecord() +#if defined( \ + KOKKOS_IMPL_INTEL_WORKAROUND_NOEXCEPT_SPECIFICATION_VIRTUAL_FUNCTION) + noexcept +#endif + ; SharedAllocationRecord() = default; SharedAllocationRecord( @@ -267,6 +268,9 @@ class SharedAllocationRecord #if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) return new SharedAllocationRecord(arg_space, arg_label, arg_alloc_size); #else + (void)arg_space; + (void)arg_label; + (void)arg_alloc_size; return (SharedAllocationRecord*)0; #endif } diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp index 5649d12e97..00a07bdcf9 100644 --- a/lib/kokkos/core/src/Kokkos_Macros.hpp +++ b/lib/kokkos/core/src/Kokkos_Macros.hpp @@ -50,7 +50,6 @@ * * KOKKOS_ENABLE_CUDA Kokkos::Cuda execution and memory spaces * KOKKOS_ENABLE_THREADS Kokkos::Threads execution space - * KOKKOS_ENABLE_QTHREADS Kokkos::Qthreads execution space * KOKKOS_ENABLE_HPX Kokkos::Experimental::HPX execution space * KOKKOS_ENABLE_OPENMP Kokkos::OpenMP execution space * KOKKOS_ENABLE_OPENMPTARGET Kokkos::Experimental::OpenMPTarget @@ -80,6 +79,7 @@ * KOKKOS_COMPILER_APPLECC * KOKKOS_COMPILER_CLANG * KOKKOS_COMPILER_PGI + * KOKKOS_COMPILER_MSVC * * Macros for which compiler extension to use for atomics on intrinsice types * @@ -99,17 +99,17 @@ //---------------------------------------------------------------------------- -#if defined(KOKKOS_ENABLE_SERIAL) || defined(KOKKOS_ENABLE_THREADS) || \ - defined(KOKKOS_ENABLE_OPENMP) || defined(KOKKOS_ENABLE_QTHREADS) || \ - defined(KOKKOS_ENABLE_HPX) || defined(KOKKOS_ENABLE_ROCM) || \ - defined(KOKKOS_ENABLE_OPENMPTARGET) +#if defined(KOKKOS_ENABLE_SERIAL) || defined(KOKKOS_ENABLE_THREADS) || \ + defined(KOKKOS_ENABLE_OPENMP) || defined(KOKKOS_ENABLE_HPX) || \ + defined(KOKKOS_ENABLE_ROCM) || defined(KOKKOS_ENABLE_OPENMPTARGET) || \ + defined(KOKKOS_ENABLE_HIP) #define KOKKOS_INTERNAL_ENABLE_NON_CUDA_BACKEND #endif -#if !defined(KOKKOS_ENABLE_THREADS) && !defined(KOKKOS_ENABLE_CUDA) && \ - !defined(KOKKOS_ENABLE_OPENMP) && !defined(KOKKOS_ENABLE_QTHREADS) && \ - !defined(KOKKOS_ENABLE_HPX) && !defined(KOKKOS_ENABLE_ROCM) && \ - !defined(KOKKOS_ENABLE_OPENMPTARGET) +#if !defined(KOKKOS_ENABLE_THREADS) && !defined(KOKKOS_ENABLE_CUDA) && \ + !defined(KOKKOS_ENABLE_OPENMP) && !defined(KOKKOS_ENABLE_HPX) && \ + !defined(KOKKOS_ENABLE_ROCM) && !defined(KOKKOS_ENABLE_OPENMPTARGET) && \ + !defined(KOKKOS_ENABLE_HIP) #define KOKKOS_INTERNAL_NOT_PARALLEL #endif @@ -131,37 +131,17 @@ #error "#include did not define CUDA_VERSION." #endif -#if (CUDA_VERSION < 7000) -// CUDA supports C++11 in device code starting with version 7.0. -// This includes auto type and device code internal lambdas. -#error "Cuda version 7.0 or greater required." -#endif - #if defined(__CUDA_ARCH__) && (__CUDA_ARCH__ < 300) // Compiling with CUDA compiler for device code. #error "Cuda device capability >= 3.0 is required." #endif #ifdef KOKKOS_ENABLE_CUDA_LAMBDA -#if (CUDA_VERSION < 7050) -// CUDA supports C++11 lambdas generated in host code to be given -// to the device starting with version 7.5. But the release candidate (7.5.6) -// still identifies as 7.0. -#error "Cuda version 7.5 or greater required for host-to-device Lambda support." -#endif - -#if (CUDA_VERSION < 8000) && defined(__NVCC__) -#define KOKKOS_LAMBDA [=] __device__ -#if defined(KOKKOS_INTERNAL_ENABLE_NON_CUDA_BACKEND) -#undef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA -#endif -#else #define KOKKOS_LAMBDA [=] __host__ __device__ #if defined(KOKKOS_ENABLE_CXX17) || defined(KOKKOS_ENABLE_CXX20) #define KOKKOS_CLASS_LAMBDA [ =, *this ] __host__ __device__ #endif -#endif #if defined(__NVCC__) #define KOKKOS_IMPL_NEED_FUNCTOR_WRAPPER @@ -170,12 +150,6 @@ #undef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA #endif // !defined(KOKKOS_ENABLE_CUDA_LAMBDA) -#if (9000 <= CUDA_VERSION) && (CUDA_VERSION < 10000) -// CUDA 9 introduced an incorrect warning, -// see https://github.com/kokkos/kokkos/issues/1470 -#define KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND -#endif - #if (10000 > CUDA_VERSION) #define KOKKOS_ENABLE_PRE_CUDA_10_DEPRECATION_API #endif @@ -194,6 +168,17 @@ #endif // #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ ) +#if defined(KOKKOS_ENABLE_HIP) + +#define KOKKOS_IMPL_HIP_CLANG_WORKAROUND + +#define HIP_ENABLE_PRINTF +#include +#include + +#define KOKKOS_LAMBDA [=] __host__ __device__ +#endif // #if defined(KOKKOS_ENABLE_HIP) + //---------------------------------------------------------------------------- // Mapping compiler built-ins to KOKKOS_COMPILER_*** macros @@ -267,6 +252,10 @@ #endif #endif +#if defined(_MSC_VER) && !defined(KOKKOS_COMPILER_INTEL) +#define KOKKOS_COMPILER_MSVC _MSC_VER +#endif + //#endif // #if !defined( __CUDA_ARCH__ ) //---------------------------------------------------------------------------- // Language info: C++, CUDA, OPENMP @@ -283,7 +272,24 @@ #else #define KOKKOS_INLINE_FUNCTION_DELETED __device__ __host__ inline #endif -#endif // #if defined( __CUDA_ARCH__ ) +#if (CUDA_VERSION < 10000) +#define KOKKOS_DEFAULTED_FUNCTION __host__ __device__ inline +#else +#define KOKKOS_DEFAULTED_FUNCTION inline +#endif +#endif + +#if defined(KOKKOS_ENABLE_HIP) + +#define KOKKOS_FORCEINLINE_FUNCTION __device__ __host__ __forceinline__ +#define KOKKOS_INLINE_FUNCTION __device__ __host__ inline +#define KOKKOS_DEFAULTED_FUNCTION __device__ __host__ inline +#define KOKKOS_INLINE_FUNCTION_DELETED __device__ __host__ inline +#define KOKKOS_FUNCTION __device__ __host__ +#if defined(KOKKOS_ENABLE_CXX17) || defined(KOKKOS_ENABLE_CXX20) +#define KOKKOS_CLASS_LAMBDA [ =, *this ] __host__ __device__ +#endif +#endif // #if defined( KOKKOS_ENABLE_HIP ) #if defined(KOKKOS_ENABLE_ROCM) && defined(__HCC__) @@ -291,6 +297,7 @@ #define KOKKOS_INLINE_FUNCTION __attribute__((amp, cpu)) inline #define KOKKOS_FUNCTION __attribute__((amp, cpu)) #define KOKKOS_LAMBDA [=] __attribute__((amp, cpu)) +#define KOKKOS_DEFAULTED_FUNCTION __attribute__((amp, cpu)) inline #endif #if defined(_OPENMP) @@ -355,6 +362,10 @@ #endif #endif +#if (1800 > KOKKOS_COMPILER_INTEL) +#define KOKKOS_IMPL_INTEL_WORKAROUND_NOEXCEPT_SPECIFICATION_VIRTUAL_FUNCTION +#endif + #if defined(__MIC__) // Compiling for Xeon Phi #endif @@ -470,6 +481,10 @@ #if !defined(KOKKOS_INLINE_FUNCTION_DELETED) #define KOKKOS_INLINE_FUNCTION_DELETED inline #endif + +#if !defined(KOKKOS_DEFAULTED_FUNCTION) +#define KOKKOS_DEFAULTED_FUNCTION inline +#endif //---------------------------------------------------------------------------- // Define empty macro for restrict if necessary: @@ -497,28 +512,30 @@ // There is zero or one default execution space specified. #if 1 < ((defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA) ? 1 : 0) + \ + (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HIP) ? 1 : 0) + \ (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM) ? 1 : 0) + \ (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET) ? 1 : 0) + \ (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP) ? 1 : 0) + \ (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS) ? 1 : 0) + \ - (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS) ? 1 : 0) + \ (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX) ? 1 : 0) + \ (defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL) ? 1 : 0)) #error "More than one KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_* specified." #endif // If default is not specified then chose from enabled execution spaces. -// Priority: CUDA, OPENMP, THREADS, QTHREADS, HPX, SERIAL +// Priority: CUDA, HIP, ROCM, OPENMPTARGET, OPENMP, THREADS, HPX, SERIAL #if defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA) +#elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HIP) #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM) #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET) #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP) #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS) -//#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX) #elif defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL) #elif defined(KOKKOS_ENABLE_CUDA) #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA +#elif defined(KOKKOS_ENABLE_HIP) +#define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HIP #elif defined(KOKKOS_ENABLE_ROCM) #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM #elif defined(KOKKOS_ENABLE_OPENMPTARGET) @@ -527,8 +544,6 @@ #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP #elif defined(KOKKOS_ENABLE_THREADS) #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS -//#elif defined( KOKKOS_ENABLE_QTHREADS ) -// #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS #elif defined(KOKKOS_ENABLE_HPX) #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX #else @@ -543,6 +558,10 @@ #elif defined(__HCC__) && defined(__HCC_ACCELERATOR__) && \ defined(KOKKOS_ENABLE_ROCM) #define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_ROCM_GPU +#elif defined(__HIPCC__) && \ + (defined(__HCC_ACCELERATOR__) || defined(__CUDA_ARCH__)) && \ + defined(KOKKOS_ENABLE_HIP) +#define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HIP_GPU #else #define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST #endif @@ -557,27 +576,25 @@ #endif //---------------------------------------------------------------------------- -// If compiling with CUDA then must be using CUDA 8 or better -// and use relocateable device code to enable the task policy. -// nvcc relocatable device code option: --relocatable-device-code=true +// If compiling with CUDA, we must use relocateable device code +// to enable the task policy. -#if (defined(KOKKOS_ENABLE_CUDA)) -#if (8000 <= CUDA_VERSION) && \ - defined(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE) +#if defined(KOKKOS_ENABLE_CUDA) +#if defined(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE) #define KOKKOS_ENABLE_TASKDAG #endif #else +#ifndef KOKKOS_ENABLE_HIP #define KOKKOS_ENABLE_TASKDAG #endif +#endif #if defined(KOKKOS_ENABLE_CUDA) -#if (9000 <= CUDA_VERSION) #define KOKKOS_IMPL_CUDA_VERSION_9_WORKAROUND #if (__CUDA_ARCH__) #define KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK #endif #endif -#endif #define KOKKOS_INVALID_INDEX (~std::size_t(0)) @@ -622,4 +639,17 @@ #define KOKKOS_IMPL_ENABLE_CXXABI #endif +// WORKAROUND for AMD aomp which apparently defines CUDA_ARCH when building for +// AMD GPUs with OpenMP Target ??? +#if defined(__CUDA_ARCH__) && !defined(__CUDACC__) && \ + !defined(KOKKOS_ENABLE_HIP) && !defined(KOKKOS_ENABLE_CUDA) +#undef __CUDA_ARCH__ +#endif + +#if defined(KOKKOS_COMPILER_MSVC) +#define KOKKOS_THREAD_LOCAL __declspec(thread) +#else +#define KOKKOS_THREAD_LOCAL __thread +#endif + #endif // #ifndef KOKKOS_MACROS_HPP diff --git a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp index 5228f36612..da07544701 100644 --- a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp +++ b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp @@ -257,61 +257,14 @@ class MemoryPool { //-------------------------------------------------------------------------- -#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND - KOKKOS_INLINE_FUNCTION MemoryPool(MemoryPool &&rhs) - : m_tracker(std::move(rhs.m_tracker)), - m_sb_state_array(std::move(rhs.m_sb_state_array)), - m_sb_state_size(std::move(rhs.m_sb_state_size)), - m_sb_size_lg2(std::move(rhs.m_sb_size_lg2)), - m_max_block_size_lg2(std::move(rhs.m_max_block_size_lg2)), - m_min_block_size_lg2(std::move(rhs.m_min_block_size_lg2)), - m_sb_count(std::move(rhs.m_sb_count)), - m_hint_offset(std::move(rhs.m_hint_offset)), - m_data_offset(std::move(rhs.m_data_offset)) {} - KOKKOS_INLINE_FUNCTION MemoryPool(const MemoryPool &rhs) - : m_tracker(rhs.m_tracker), - m_sb_state_array(rhs.m_sb_state_array), - m_sb_state_size(rhs.m_sb_state_size), - m_sb_size_lg2(rhs.m_sb_size_lg2), - m_max_block_size_lg2(rhs.m_max_block_size_lg2), - m_min_block_size_lg2(rhs.m_min_block_size_lg2), - m_sb_count(rhs.m_sb_count), - m_hint_offset(rhs.m_hint_offset), - m_data_offset(rhs.m_data_offset) {} - KOKKOS_INLINE_FUNCTION MemoryPool &operator=(MemoryPool &&rhs) { - m_tracker = std::move(rhs.m_tracker); - m_sb_state_array = std::move(rhs.m_sb_state_array); - m_sb_state_size = std::move(rhs.m_sb_state_size); - m_sb_size_lg2 = std::move(rhs.m_sb_size_lg2); - m_max_block_size_lg2 = std::move(rhs.m_max_block_size_lg2); - m_min_block_size_lg2 = std::move(rhs.m_min_block_size_lg2); - m_sb_count = std::move(rhs.m_sb_count); - m_hint_offset = std::move(rhs.m_hint_offset); - m_data_offset = std::move(rhs.m_data_offset); - return *this; - } - KOKKOS_INLINE_FUNCTION MemoryPool &operator=(const MemoryPool &rhs) { - m_tracker = rhs.m_tracker; - m_sb_state_array = rhs.m_sb_state_array; - m_sb_state_size = rhs.m_sb_state_size; - m_sb_size_lg2 = rhs.m_sb_size_lg2; - m_max_block_size_lg2 = rhs.m_max_block_size_lg2; - m_min_block_size_lg2 = rhs.m_min_block_size_lg2; - m_sb_count = rhs.m_sb_count; - m_hint_offset = rhs.m_hint_offset; - m_data_offset = rhs.m_data_offset; - return *this; - } -#else - KOKKOS_INLINE_FUNCTION MemoryPool(MemoryPool &&) = default; - KOKKOS_INLINE_FUNCTION MemoryPool(const MemoryPool &) = default; - KOKKOS_INLINE_FUNCTION MemoryPool &operator=(MemoryPool &&) = default; - KOKKOS_INLINE_FUNCTION MemoryPool &operator=(const MemoryPool &) = default; -#endif + KOKKOS_DEFAULTED_FUNCTION MemoryPool(MemoryPool &&) = default; + KOKKOS_DEFAULTED_FUNCTION MemoryPool(const MemoryPool &) = default; + KOKKOS_DEFAULTED_FUNCTION MemoryPool &operator=(MemoryPool &&) = default; + KOKKOS_DEFAULTED_FUNCTION MemoryPool &operator=(const MemoryPool &) = default; KOKKOS_INLINE_FUNCTION MemoryPool() : m_tracker(), - m_sb_state_array(0), + m_sb_state_array(nullptr), m_sb_state_size(0), m_sb_size_lg2(0), m_max_block_size_lg2(0), @@ -339,7 +292,7 @@ class MemoryPool { const size_t min_total_alloc_size, size_t min_block_alloc_size = 0, size_t max_block_alloc_size = 0, size_t min_superblock_size = 0) : m_tracker(), - m_sb_state_array(0), + m_sb_state_array(nullptr), m_sb_state_size(0), m_sb_size_lg2(0), m_max_block_size_lg2(0), @@ -547,9 +500,9 @@ class MemoryPool { "allocation size"); } - if (0 == alloc_size) return (void *)0; + if (0 == alloc_size) return nullptr; - void *p = 0; + void *p = nullptr; const uint32_t block_size_lg2 = get_block_size_lg2(alloc_size); @@ -590,7 +543,7 @@ class MemoryPool { int32_t sb_id = -1; - volatile uint32_t *sb_state_array = 0; + volatile uint32_t *sb_state_array = nullptr; while (attempt_limit) { int32_t hint_sb_id = -1; @@ -784,7 +737,7 @@ class MemoryPool { */ KOKKOS_INLINE_FUNCTION void deallocate(void *p, size_t /* alloc_size */) const noexcept { - if (0 == p) return; + if (nullptr == p) return; // Determine which superblock and block const ptrdiff_t d = diff --git a/lib/kokkos/core/src/Kokkos_NumericTraits.hpp b/lib/kokkos/core/src/Kokkos_NumericTraits.hpp index 666bb33266..88040bcbaa 100644 --- a/lib/kokkos/core/src/Kokkos_NumericTraits.hpp +++ b/lib/kokkos/core/src/Kokkos_NumericTraits.hpp @@ -160,8 +160,8 @@ struct reduction_identity { KOKKOS_FORCEINLINE_FUNCTION constexpr static long prod() { return static_cast(1); } - KOKKOS_FORCEINLINE_FUNCTION constexpr static long max() { return LLONG_MIN; } - KOKKOS_FORCEINLINE_FUNCTION constexpr static long min() { return LLONG_MAX; } + KOKKOS_FORCEINLINE_FUNCTION constexpr static long max() { return LONG_MIN; } + KOKKOS_FORCEINLINE_FUNCTION constexpr static long min() { return LONG_MAX; } KOKKOS_FORCEINLINE_FUNCTION constexpr static long bor() { return static_cast(0x0); } @@ -368,7 +368,8 @@ struct reduction_identity { KOKKOS_FORCEINLINE_FUNCTION constexpr static double min() { return DBL_MAX; } }; -#if !defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA) +#if !defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA) && \ + !defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HIP_GPU) template <> struct reduction_identity { KOKKOS_FORCEINLINE_FUNCTION constexpr static long double sum() { diff --git a/lib/kokkos/core/src/Kokkos_OpenMP.hpp b/lib/kokkos/core/src/Kokkos_OpenMP.hpp index 3955c06156..d9b9077c6d 100644 --- a/lib/kokkos/core/src/Kokkos_OpenMP.hpp +++ b/lib/kokkos/core/src/Kokkos_OpenMP.hpp @@ -94,9 +94,6 @@ class OpenMP { using size_type = memory_space::size_type; using scratch_memory_space = ScratchMemorySpace; - /// \brief Get a handle to the default execution space instance - inline OpenMP() noexcept; - /// \brief Print configuration information to the given output stream. static void print_configuration(std::ostream&, const bool verbose = false); @@ -225,8 +222,17 @@ class OpenMP { #endif static constexpr const char* name() noexcept { return "OpenMP"; } + uint32_t impl_instance_id() const noexcept { return 0; } }; +namespace Profiling { +namespace Experimental { +template <> +struct DeviceTypeTraits { + static constexpr DeviceType id = DeviceType::OpenMP; +}; +} // namespace Experimental +} // namespace Profiling } // namespace Kokkos /*--------------------------------------------------------------------------*/ diff --git a/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp b/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp index 9706751f9c..d113f24422 100644 --- a/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp +++ b/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp @@ -65,6 +65,10 @@ namespace Kokkos { namespace Experimental { +namespace Impl { +class OpenMPTargetInternal; +} + /// \class OpenMPTarget /// \brief Kokkos device for multicore processors in the host memory space. class OpenMPTarget { @@ -84,76 +88,47 @@ class OpenMPTarget { typedef ScratchMemorySpace scratch_memory_space; - //@} - //------------------------------------ - //! \name Functions that all Kokkos execution spaces must implement. - //@{ - inline static bool in_parallel() { return omp_in_parallel(); } - /** \brief Set the device in a "sleep" state. A noop for OpenMPTarget. */ - static bool sleep(); - - /** \brief Wake the device from the 'sleep' state. A noop for OpenMPTarget. */ - static bool wake(); - - /** \brief Wait until all dispatched functors complete. A noop for - * OpenMPTarget. */ - static void fence() {} - - /// \brief Print configuration information to the given output stream. - static void print_configuration(std::ostream&, const bool detail = false); - - /// \brief Free any resources being consumed by the device. - static void finalize(); - - /** \brief Initialize the device. - * - * 1) If the hardware locality library is enabled and OpenMPTarget has not - * already bound threads then bind OpenMPTarget threads to maximize - * core utilization and group for memory hierarchy locality. - * - * 2) Allocate a HostThread for each OpenMPTarget thread to hold its - * topology and fan in/out data. - */ - static void initialize(unsigned thread_count = 0, unsigned use_numa_count = 0, - unsigned use_cores_per_numa = 0); - - static int is_initialized(); + static void fence(); /** \brief Return the maximum amount of concurrency. */ static int concurrency(); - //@} - //------------------------------------ - /** \brief This execution space has a topological thread pool which can be - * queried. - * - * All threads within a pool have a common memory space for which they are - * cache coherent. depth = 0 gives the number of threads in the whole pool. - * depth = 1 gives the number of threads in a NUMA region, typically - * sharing L3 cache. depth = 2 gives the number of threads at the finest - * granularity, typically sharing L1 cache. - */ - inline static int thread_pool_size(int depth = 0); - - /** \brief The rank of the executing thread in this thread pool */ - KOKKOS_INLINE_FUNCTION static int thread_pool_rank(); + //! Print configuration information to the given output stream. + void print_configuration(std::ostream&, const bool detail = false); - //------------------------------------ + static const char* name(); - inline static unsigned max_hardware_threads() { return thread_pool_size(0); } + //! Free any resources being consumed by the device. + void impl_finalize(); - KOKKOS_INLINE_FUNCTION static unsigned hardware_thread_id() { - return thread_pool_rank(); + //! Has been initialized + static int impl_is_initialized(); + + //! Initialize, telling the CUDA run-time library which device to use. + void impl_initialize(); + + inline Impl::OpenMPTargetInternal* impl_internal_space_instance() const { + return m_space_instance; } - static const char* name(); + OpenMPTarget(); + uint32_t impl_instance_id() const noexcept { return 0; } private: - static bool m_is_initialized; + Impl::OpenMPTargetInternal* m_space_instance; +}; +} // namespace Experimental + +namespace Profiling { +namespace Experimental { +template <> +struct DeviceTypeTraits { + static constexpr DeviceType id = DeviceType::OpenMPTarget; }; } // namespace Experimental +} // namespace Profiling } // namespace Kokkos /*--------------------------------------------------------------------------*/ @@ -179,6 +154,7 @@ struct VerifyExecutionCanAccessMemorySpace< #include #include +#include #include /*--------------------------------------------------------------------------*/ diff --git a/lib/kokkos/core/src/Kokkos_OpenMPTargetSpace.hpp b/lib/kokkos/core/src/Kokkos_OpenMPTargetSpace.hpp index eef5893be5..9d24a342e7 100644 --- a/lib/kokkos/core/src/Kokkos_OpenMPTargetSpace.hpp +++ b/lib/kokkos/core/src/Kokkos_OpenMPTargetSpace.hpp @@ -128,6 +128,8 @@ class OpenMPTargetSpace { /**\brief Deallocate untracked memory in the space */ void deallocate(void* const arg_alloc_ptr, const size_t arg_alloc_size) const; + static constexpr const char* name() { return "OpenMPTargetSpace"; } + private: friend class Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace, void>; @@ -174,7 +176,13 @@ class SharedAllocationRecord KOKKOS_INLINE_FUNCTION static SharedAllocationRecord* allocate( const Kokkos::Experimental::OpenMPTargetSpace& arg_space, - const std::string& arg_label, const size_t arg_alloc_size); + const std::string& arg_label, const size_t arg_alloc_size) { +#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) + return new SharedAllocationRecord(arg_space, arg_label, arg_alloc_size); +#else + return nullptr; +#endif + } /**\brief Allocate tracked memory in the space */ static void* allocate_tracked( diff --git a/lib/kokkos/core/src/Kokkos_Pair.hpp b/lib/kokkos/core/src/Kokkos_Pair.hpp index ee9797b4b3..23bb755e33 100644 --- a/lib/kokkos/core/src/Kokkos_Pair.hpp +++ b/lib/kokkos/core/src/Kokkos_Pair.hpp @@ -78,14 +78,7 @@ struct pair { /// This calls the default constructors of T1 and T2. It won't /// compile if those default constructors are not defined and /// public. - KOKKOS_FORCEINLINE_FUNCTION constexpr -#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND - pair() - : first(), second() { - } -#else - pair() = default; -#endif + KOKKOS_DEFAULTED_FUNCTION constexpr pair() = default; /// \brief Constructor that takes both elements of the pair. /// @@ -439,14 +432,7 @@ struct pair { first_type first; enum { second = 0 }; - KOKKOS_FORCEINLINE_FUNCTION constexpr -#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND - pair() - : first() { - } -#else - pair() = default; -#endif + KOKKOS_DEFAULTED_FUNCTION constexpr pair() = default; KOKKOS_FORCEINLINE_FUNCTION constexpr pair(const first_type& f) : first(f) {} diff --git a/lib/kokkos/core/src/Kokkos_Parallel.hpp b/lib/kokkos/core/src/Kokkos_Parallel.hpp index 7277ce287a..775ab9203c 100644 --- a/lib/kokkos/core/src/Kokkos_Parallel.hpp +++ b/lib/kokkos/core/src/Kokkos_Parallel.hpp @@ -114,7 +114,7 @@ struct FunctorPolicyExecutionSpace< Functor, Policy, typename enable_if_type::type, EnablePolicy> { - typedef typename Functor::device_type execution_space; + typedef typename Functor::device_type::execution_space execution_space; }; template @@ -158,16 +158,21 @@ template inline void parallel_for( const ExecPolicy& policy, const FunctorType& functor, const std::string& str = "", - typename Impl::enable_if< - Kokkos::Impl::is_execution_policy::value>::type* = 0) { + typename std::enable_if< + Kokkos::Impl::is_execution_policy::value>::type* = + nullptr) { #if defined(KOKKOS_ENABLE_PROFILING) uint64_t kpID = 0; if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Impl::ParallelConstructName name(str); - Kokkos::Profiling::beginParallelFor(name.get(), 0, &kpID); + Kokkos::Profiling::beginParallelFor( + name.get(), Kokkos::Profiling::Experimental::device_id(policy.space()), + &kpID); } +#else + (void)str; #endif Kokkos::Impl::shared_allocation_tracking_disable(); @@ -194,8 +199,12 @@ inline void parallel_for(const size_t work_count, const FunctorType& functor, uint64_t kpID = 0; if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Impl::ParallelConstructName name(str); - Kokkos::Profiling::beginParallelFor(name.get(), 0, &kpID); + Kokkos::Profiling::beginParallelFor( + name.get(), + Kokkos::Profiling::Experimental::device_id(policy().space()), &kpID); } +#else + (void)str; #endif Kokkos::Impl::shared_allocation_tracking_disable(); @@ -403,16 +412,21 @@ template inline void parallel_scan( const ExecutionPolicy& policy, const FunctorType& functor, const std::string& str = "", - typename Impl::enable_if< - Kokkos::Impl::is_execution_policy::value>::type* = 0) { + typename std::enable_if< + Kokkos::Impl::is_execution_policy::value>::type* = + nullptr) { #if defined(KOKKOS_ENABLE_PROFILING) uint64_t kpID = 0; if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Impl::ParallelConstructName name(str); - Kokkos::Profiling::beginParallelScan(name.get(), 0, &kpID); + Kokkos::Profiling::beginParallelScan( + name.get(), Kokkos::Profiling::Experimental::device_id(policy.space()), + &kpID); } +#else + (void)str; #endif Kokkos::Impl::shared_allocation_tracking_disable(); @@ -440,8 +454,12 @@ inline void parallel_scan(const size_t work_count, const FunctorType& functor, uint64_t kpID = 0; if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Impl::ParallelConstructName name(str); - Kokkos::Profiling::beginParallelScan(name.get(), 0, &kpID); + Kokkos::Profiling::beginParallelScan( + name.get(), + Kokkos::Profiling::Experimental::device_id(policy().space()), &kpID); } +#else + (void)str; #endif Kokkos::Impl::shared_allocation_tracking_disable(); @@ -479,16 +497,21 @@ template inline void parallel_scan( const ExecutionPolicy& policy, const FunctorType& functor, ReturnType& return_value, const std::string& str = "", - typename Impl::enable_if< - Kokkos::Impl::is_execution_policy::value>::type* = 0) { + typename std::enable_if< + Kokkos::Impl::is_execution_policy::value>::type* = + nullptr) { #if defined(KOKKOS_ENABLE_PROFILING) uint64_t kpID = 0; if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Impl::ParallelConstructName name(str); - Kokkos::Profiling::beginParallelScan(name.get(), 0, &kpID); + Kokkos::Profiling::beginParallelScan( + name.get(), Kokkos::Profiling::Experimental::device_id(policy.space()), + &kpID); } +#else + (void)str; #endif Kokkos::Impl::shared_allocation_tracking_disable(); @@ -503,7 +526,7 @@ inline void parallel_scan( Kokkos::Profiling::endParallelScan(kpID); } #endif - Kokkos::fence(); + policy.space().fence(); } template @@ -519,8 +542,12 @@ inline void parallel_scan(const size_t work_count, const FunctorType& functor, uint64_t kpID = 0; if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Impl::ParallelConstructName name(str); - Kokkos::Profiling::beginParallelScan(name.get(), 0, &kpID); + Kokkos::Profiling::beginParallelScan( + name.get(), + Kokkos::Profiling::Experimental::device_id(policy().space()), &kpID); } +#else + (void)str; #endif Kokkos::Impl::shared_allocation_tracking_disable(); @@ -535,7 +562,7 @@ inline void parallel_scan(const size_t work_count, const FunctorType& functor, Kokkos::Profiling::endParallelScan(kpID); } #endif - Kokkos::fence(); + execution_space().fence(); } template @@ -564,7 +591,10 @@ inline void parallel_scan(const std::string& str, const ExecutionPolicy& policy, namespace Kokkos { namespace Impl { -template +template ::value, + bool HasShmemSize = has_member_shmem_size::value> struct FunctorTeamShmemSize { KOKKOS_INLINE_FUNCTION static size_t value(const FunctorType&, int) { return 0; @@ -572,22 +602,27 @@ struct FunctorTeamShmemSize { }; template -struct FunctorTeamShmemSize< - FunctorType, - typename Impl::enable_if<0 < sizeof(&FunctorType::team_shmem_size)>::type> { +struct FunctorTeamShmemSize { static inline size_t value(const FunctorType& f, int team_size) { return f.team_shmem_size(team_size); } }; template -struct FunctorTeamShmemSize< - FunctorType, - typename Impl::enable_if<0 < sizeof(&FunctorType::shmem_size)>::type> { +struct FunctorTeamShmemSize { static inline size_t value(const FunctorType& f, int team_size) { return f.shmem_size(team_size); } }; +template +struct FunctorTeamShmemSize { + static inline size_t value(const FunctorType& /*f*/, int /*team_size*/) { + Kokkos::abort( + "Functor with both team_shmem_size and shmem_size defined is " + "not allowed"); + return 0; + } +}; } // namespace Impl } // namespace Kokkos diff --git a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp index dbd33860fb..4ef2dbdf0d 100644 --- a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp +++ b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp @@ -543,7 +543,6 @@ struct MaxLoc { KOKKOS_INLINE_FUNCTION void init(value_type& val) const { val.val = reduction_identity::max(); - ; val.loc = reduction_identity::min(); } @@ -622,7 +621,6 @@ struct MinMax { KOKKOS_INLINE_FUNCTION void init(value_type& val) const { val.max_val = reduction_identity::max(); - ; val.min_val = reduction_identity::min(); } @@ -711,7 +709,6 @@ struct MinMaxLoc { KOKKOS_INLINE_FUNCTION void init(value_type& val) const { val.max_val = reduction_identity::max(); - ; val.min_val = reduction_identity::min(); val.max_loc = reduction_identity::min(); val.min_loc = reduction_identity::min(); @@ -772,7 +769,7 @@ struct ParallelReduceReturnValue< template struct ParallelReduceReturnValue< - typename std::enable_if<(is_array::value || + typename std::enable_if<(std::is_array::value || std::is_pointer::value)>::type, ReturnType, FunctorType> { typedef Kokkos::View::type, @@ -788,7 +785,7 @@ struct ParallelReduceReturnValue< #ifdef KOKKOS_ENABLE_DEPRECATED_CODE return return_type(return_val, functor.value_count); #else - if (is_array::value) + if (std::is_array::value) return return_type(return_val); else return return_type(return_val, functor.value_count); @@ -865,6 +862,8 @@ struct ParallelReduceAdaptor { name(label); Kokkos::Profiling::beginParallelReduce(name.get(), 0, &kpID); } +#else + (void)label; #endif Kokkos::Impl::shared_allocation_tracking_disable(); @@ -915,22 +914,25 @@ struct ReducerHasTestReferenceFunction { static std::false_type test_func(...); enum { - value = std::is_same(0))>::value + value = std::is_same(nullptr))>::value }; }; -template ::value> +template ::value> struct ParallelReduceFence { - static void fence(const T&) { Kokkos::fence(); } + static void fence(const ExecutionSpace& execution_space, const T&) { + execution_space.fence(); + } }; -template -struct ParallelReduceFence, false> { - static void fence(const View){}; +template +struct ParallelReduceFence, false> { + static void fence(const ExecutionSpace&, const View){}; }; -template -struct ParallelReduceFence { - static void fence(const T& reducer) { - if (reducer.references_scalar()) Kokkos::fence(); +template +struct ParallelReduceFence { + static void fence(const ExecutionSpace& execution_space, const T& reducer) { + if (reducer.references_scalar()) execution_space.fence(); } }; } // namespace Impl @@ -976,22 +978,26 @@ template inline void parallel_reduce( const std::string& label, const PolicyType& policy, const FunctorType& functor, ReturnType& return_value, - typename Impl::enable_if< - Kokkos::Impl::is_execution_policy::value>::type* = 0) { + typename std::enable_if< + Kokkos::Impl::is_execution_policy::value>::type* = + nullptr) { Impl::ParallelReduceAdaptor::execute( label, policy, functor, return_value); - Impl::ParallelReduceFence::fence(return_value); + Impl::ParallelReduceFence::fence(policy.space(), return_value); } template inline void parallel_reduce( const PolicyType& policy, const FunctorType& functor, ReturnType& return_value, - typename Impl::enable_if< - Kokkos::Impl::is_execution_policy::value>::type* = 0) { + typename std::enable_if< + Kokkos::Impl::is_execution_policy::value>::type* = + nullptr) { Impl::ParallelReduceAdaptor::execute( "", policy, functor, return_value); - Impl::ParallelReduceFence::fence(return_value); + Impl::ParallelReduceFence::fence(policy.space(), return_value); } template @@ -1001,7 +1007,8 @@ inline void parallel_reduce(const size_t& policy, const FunctorType& functor, void, size_t, FunctorType>::policy_type policy_type; Impl::ParallelReduceAdaptor::execute( "", policy_type(0, policy), functor, return_value); - Impl::ParallelReduceFence::fence(return_value); + Impl::ParallelReduceFence:: + fence(typename policy_type::execution_space(), return_value); } template @@ -1012,7 +1019,8 @@ inline void parallel_reduce(const std::string& label, const size_t& policy, void, size_t, FunctorType>::policy_type policy_type; Impl::ParallelReduceAdaptor::execute( label, policy_type(0, policy), functor, return_value); - Impl::ParallelReduceFence::fence(return_value); + Impl::ParallelReduceFence:: + fence(typename policy_type::execution_space(), return_value); } // ReturnValue as View or Reducer: take by copy to allow for inline construction @@ -1021,24 +1029,28 @@ template inline void parallel_reduce( const std::string& label, const PolicyType& policy, const FunctorType& functor, const ReturnType& return_value, - typename Impl::enable_if< - Kokkos::Impl::is_execution_policy::value>::type* = 0) { + typename std::enable_if< + Kokkos::Impl::is_execution_policy::value>::type* = + nullptr) { ReturnType return_value_impl = return_value; Impl::ParallelReduceAdaptor::execute( label, policy, functor, return_value_impl); - Impl::ParallelReduceFence::fence(return_value); + Impl::ParallelReduceFence::fence(policy.space(), return_value); } template inline void parallel_reduce( const PolicyType& policy, const FunctorType& functor, const ReturnType& return_value, - typename Impl::enable_if< - Kokkos::Impl::is_execution_policy::value>::type* = 0) { + typename std::enable_if< + Kokkos::Impl::is_execution_policy::value>::type* = + nullptr) { ReturnType return_value_impl = return_value; Impl::ParallelReduceAdaptor::execute( "", policy, functor, return_value_impl); - Impl::ParallelReduceFence::fence(return_value); + Impl::ParallelReduceFence::fence(policy.space(), return_value); } template @@ -1049,7 +1061,8 @@ inline void parallel_reduce(const size_t& policy, const FunctorType& functor, ReturnType return_value_impl = return_value; Impl::ParallelReduceAdaptor::execute( "", policy_type(0, policy), functor, return_value_impl); - Impl::ParallelReduceFence::fence(return_value); + Impl::ParallelReduceFence:: + fence(typename policy_type::execution_space(), return_value); } template @@ -1061,7 +1074,8 @@ inline void parallel_reduce(const std::string& label, const size_t& policy, ReturnType return_value_impl = return_value; Impl::ParallelReduceAdaptor::execute( label, policy_type(0, policy), functor, return_value_impl); - Impl::ParallelReduceFence::fence(return_value); + Impl::ParallelReduceFence:: + fence(typename policy_type::execution_space(), return_value); } // No Return Argument @@ -1070,8 +1084,9 @@ template inline void parallel_reduce( const std::string& label, const PolicyType& policy, const FunctorType& functor, - typename Impl::enable_if< - Kokkos::Impl::is_execution_policy::value>::type* = 0) { + typename std::enable_if< + Kokkos::Impl::is_execution_policy::value>::type* = + nullptr) { typedef Kokkos::Impl::FunctorValueTraits ValueTraits; typedef typename Kokkos::Impl::if_c< (ValueTraits::StaticValueSize != 0), typename ValueTraits::value_type, @@ -1094,8 +1109,9 @@ inline void parallel_reduce( template inline void parallel_reduce( const PolicyType& policy, const FunctorType& functor, - typename Impl::enable_if< - Kokkos::Impl::is_execution_policy::value>::type* = 0) { + typename std::enable_if< + Kokkos::Impl::is_execution_policy::value>::type* = + nullptr) { typedef Kokkos::Impl::FunctorValueTraits ValueTraits; typedef typename Kokkos::Impl::if_c< (ValueTraits::StaticValueSize != 0), typename ValueTraits::value_type, diff --git a/lib/kokkos/core/src/Kokkos_Profiling_ProfileSection.hpp b/lib/kokkos/core/src/Kokkos_Profiling_ProfileSection.hpp index 3c667f4432..3999ccb966 100644 --- a/lib/kokkos/core/src/Kokkos_Profiling_ProfileSection.hpp +++ b/lib/kokkos/core/src/Kokkos_Profiling_ProfileSection.hpp @@ -1,46 +1,46 @@ /* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 + //@HEADER + // ************************************************************************ + // + // Kokkos v. 3.0 // Copyright (2020) National Technology & Engineering // Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ + // + // Under the terms of Contract DE-NA0003525 with NTESS, + // the U.S. Government retains certain rights in this software. + // + // Redistribution and use in source and binary forms, with or without + // modification, are permitted provided that the following conditions are + // met: + // + // 1. Redistributions of source code must retain the above copyright + // notice, this list of conditions and the following disclaimer. + // + // 2. Redistributions in binary form must reproduce the above copyright + // notice, this list of conditions and the following disclaimer in the + // documentation and/or other materials provided with the distribution. + // + // 3. Neither the name of the Corporation nor the names of the + // contributors may be used to endorse or promote products derived from + // this software without specific prior written permission. + // + // THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY + // EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE + // IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR + // PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE + // CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, + // EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, + // PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR + // PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF + // LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING + // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS + // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + // + // Questions? Contact Christian R. Trott (crtrott@sandia.gov) + // + // ************************************************************************ + //@HEADER + */ #ifndef KOKKOSP_PROFILE_SECTION_HPP #define KOKKOSP_PROFILE_SECTION_HPP diff --git a/lib/kokkos/core/src/Kokkos_Qthreads.hpp b/lib/kokkos/core/src/Kokkos_Qthreads.hpp deleted file mode 100644 index e10bd48593..0000000000 --- a/lib/kokkos/core/src/Kokkos_Qthreads.hpp +++ /dev/null @@ -1,196 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#ifndef KOKKOS_QTHREADS_HPP -#define KOKKOS_QTHREADS_HPP - -#include -#if defined(KOKKOS_ENABLE_QTHREADS) - -#include - -// Defines to enable experimental Qthreads functionality. -#define QTHREAD_LOCAL_PRIORITY -#define CLONED_TASKS - -#include - -#include -#include - -#include -#include -#include -//#include -//#include -//#include // Uncomment when Tasking working. -#include -#include -#include - -/*--------------------------------------------------------------------------*/ - -namespace Kokkos { - -namespace Impl { - -class QthreadsExec; - -} // namespace Impl - -} // namespace Kokkos - -/*--------------------------------------------------------------------------*/ - -namespace Kokkos { - -/** \brief Execution space supported by Qthreads */ -class Qthreads { - public: - //! \name Type declarations that all Kokkos devices must provide. - //@{ - - //! Tag this class as an execution space - typedef Qthreads execution_space; - typedef Kokkos::HostSpace memory_space; - //! This execution space preferred device_type - typedef Kokkos::Device device_type; - - typedef Kokkos::LayoutRight array_layout; - typedef memory_space::size_type size_type; - - typedef ScratchMemorySpace scratch_memory_space; - - //@} - /*------------------------------------------------------------------------*/ - - /** \brief Initialization will construct one or more instances */ - static Qthreads& instance(int = 0); - - /** \brief Set the execution space to a "sleep" state. - * - * This function sets the "sleep" state in which it is not ready for work. - * This may consume less resources than in an "ready" state, - * but it may also take time to transition to the "ready" state. - * - * \return True if enters or is in the "sleep" state. - * False if functions are currently executing. - */ - bool sleep(); - - /** \brief Wake from the sleep state. - * - * \return True if enters or is in the "ready" state. - * False if functions are currently executing. - */ - static bool wake(); - - /** \brief Wait until all dispatched functions to complete. - * - * The parallel_for or parallel_reduce dispatch of a functor may - * return asynchronously, before the functor completes. This - * method does not return until all dispatched functors on this - * device have completed. - */ - static void fence(); - - /*------------------------------------------------------------------------*/ - - static int in_parallel(); - - static int is_initialized(); - - /** \brief Return maximum amount of concurrency */ - static int concurrency(); - - static void initialize(int thread_count); - static void finalize(); - - /** \brief Print configuration information to the given output stream. */ - static void print_configuration(std::ostream&, const bool detail = false); - - int shepherd_size() const; - int shepherd_worker_size() const; - - static const char* name(); -}; - -} // namespace Kokkos - -/*--------------------------------------------------------------------------*/ - -namespace Kokkos { - -namespace Impl { - -template <> -struct MemorySpaceAccess { - enum { assignable = false }; - enum { accessible = true }; - enum { deepcopy = false }; -}; - -template <> -struct VerifyExecutionCanAccessMemorySpace< - Kokkos::Qthreads::memory_space, Kokkos::Qthreads::scratch_memory_space> { - enum { value = true }; - inline static void verify(void) {} - inline static void verify(const void*) {} -}; - -} // namespace Impl - -} // namespace Kokkos - -/*--------------------------------------------------------------------------*/ - -#include -#include -//#include // Uncomment when Tasking -// working. #include // Uncomment when -// Tasking working. - -#endif // #define KOKKOS_ENABLE_QTHREADS -#endif // #define KOKKOS_QTHREADS_HPP diff --git a/lib/kokkos/core/src/Kokkos_ROCmSpace.hpp b/lib/kokkos/core/src/Kokkos_ROCmSpace.hpp index df13a7c2aa..56a1a93b9d 100644 --- a/lib/kokkos/core/src/Kokkos_ROCmSpace.hpp +++ b/lib/kokkos/core/src/Kokkos_ROCmSpace.hpp @@ -481,7 +481,7 @@ struct VerifyExecutionCanAccessMemorySpace< /** Running in ROCmSpace attempting to access an unknown space: error */ template struct VerifyExecutionCanAccessMemorySpace< - typename enable_if< + typename std::enable_if< !is_same::value, Kokkos::Experimental::ROCmSpace>::type, OtherSpace> { diff --git a/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp b/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp index c2337f08a1..708e0218b7 100644 --- a/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp +++ b/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp @@ -92,6 +92,8 @@ class ScratchMemorySpace { typedef typename ExecSpace::array_layout array_layout; typedef typename ExecSpace::size_type size_type; + static constexpr const char* name() { return "ScratchMemorySpace"; } + template KOKKOS_INLINE_FUNCTION static IntType align(const IntType& size) { return (size + MASK) & ~MASK; @@ -108,13 +110,13 @@ class ScratchMemorySpace { #ifdef KOKKOS_DEBUG // mfh 23 Jun 2015: printf call consumes 25 registers // in a CUDA build, so only print in debug mode. The - // function still returns NULL if not enough memory. + // function still returns nullptr if not enough memory. printf( "ScratchMemorySpace<...>::get_shmem: Failed to allocate " "%ld byte(s); remaining capacity is %ld byte(s)\n", long(size), long(m_end_L0 - m_iter_L0)); #endif // KOKKOS_DEBUG - tmp = 0; + tmp = nullptr; } return tmp; } else { @@ -124,13 +126,13 @@ class ScratchMemorySpace { #ifdef KOKKOS_DEBUG // mfh 23 Jun 2015: printf call consumes 25 registers // in a CUDA build, so only print in debug mode. The - // function still returns NULL if not enough memory. + // function still returns nullptr if not enough memory. printf( "ScratchMemorySpace<...>::get_shmem: Failed to allocate " "%ld byte(s); remaining capacity is %ld byte(s)\n", long(size), long(m_end_L1 - m_iter_L1)); #endif // KOKKOS_DEBUG - tmp = 0; + tmp = nullptr; } return tmp; } @@ -151,13 +153,13 @@ class ScratchMemorySpace { #ifdef KOKKOS_DEBUG // mfh 23 Jun 2015: printf call consumes 25 registers // in a CUDA build, so only print in debug mode. The - // function still returns NULL if not enough memory. + // function still returns nullptr if not enough memory. printf( "ScratchMemorySpace<...>::get_shmem: Failed to allocate " "%ld byte(s); remaining capacity is %ld byte(s)\n", long(size), long(m_end_L0 - m_iter_L0)); #endif // KOKKOS_DEBUG - tmp = 0; + tmp = nullptr; } return tmp; } else { @@ -171,13 +173,13 @@ class ScratchMemorySpace { #ifdef KOKKOS_DEBUG // mfh 23 Jun 2015: printf call consumes 25 registers // in a CUDA build, so only print in debug mode. The - // function still returns NULL if not enough memory. + // function still returns nullptr if not enough memory. printf( "ScratchMemorySpace<...>::get_shmem: Failed to allocate " "%ld byte(s); remaining capacity is %ld byte(s)\n", long(size), long(m_end_L1 - m_iter_L1)); #endif // KOKKOS_DEBUG - tmp = 0; + tmp = nullptr; } return tmp; } @@ -186,7 +188,7 @@ class ScratchMemorySpace { template KOKKOS_INLINE_FUNCTION ScratchMemorySpace(void* ptr_L0, const IntType& size_L0, - void* ptr_L1 = NULL, + void* ptr_L1 = nullptr, const IntType& size_L1 = 0) : m_iter_L0((char*)ptr_L0), m_end_L0(m_iter_L0 + size_L0), diff --git a/lib/kokkos/core/src/Kokkos_Serial.hpp b/lib/kokkos/core/src/Kokkos_Serial.hpp index e30598be21..1f97998ea5 100644 --- a/lib/kokkos/core/src/Kokkos_Serial.hpp +++ b/lib/kokkos/core/src/Kokkos_Serial.hpp @@ -181,11 +181,20 @@ class Serial { return impl_thread_pool_size(0); } #endif + uint32_t impl_instance_id() const noexcept { return 0; } static const char* name(); //-------------------------------------------------------------------------- }; +namespace Profiling { +namespace Experimental { +template <> +struct DeviceTypeTraits { + static constexpr DeviceType id = DeviceType::Serial; +}; +} // namespace Experimental +} // namespace Profiling } // namespace Kokkos /*--------------------------------------------------------------------------*/ @@ -257,6 +266,11 @@ class TeamPolicyInternal //! Execution space of this execution policy: typedef Kokkos::Serial execution_space; + const typename traits::execution_space& space() const { + static typename traits::execution_space m_space; + return m_space; + } + TeamPolicyInternal& operator=(const TeamPolicyInternal& p) { m_league_size = p.m_league_size; m_team_scratch_size[0] = p.m_team_scratch_size[0]; @@ -641,7 +655,7 @@ class ParallelReduce, ReducerType, const HostViewType& arg_result_view, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void*>::type = NULL) + void*>::type = nullptr) : m_functor(arg_functor), m_policy(arg_policy), m_reducer(InvalidType()), @@ -912,7 +926,7 @@ class ParallelReduce, ReducerType, const HostViewType& arg_result_view, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void*>::type = NULL) + void*>::type = nullptr) : m_functor(arg_functor), m_mdr_policy(arg_policy), m_policy(Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1)), @@ -1087,7 +1101,7 @@ class ParallelReduce, const ViewType& arg_result, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void*>::type = NULL) + void*>::type = nullptr) : m_functor(arg_functor), m_league(arg_policy.league_size()), m_reducer(InvalidType()), diff --git a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp index 4a78d6aca1..6b9608d629 100644 --- a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp +++ b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp @@ -143,7 +143,7 @@ class BasicTaskScheduler : public Impl::TaskSchedulerBase { Kokkos::BasicFuture _spawn_impl(DepTaskType* arg_predecessor_task, TaskPriority arg_priority, typename task_base::function_type arg_function, - typename task_base::destroy_type arg_destroy, + typename task_base::destroy_type /*arg_destroy*/, FunctorType&& arg_functor) { using functor_future_type = future_type_for_functor::type>; @@ -203,7 +203,7 @@ class BasicTaskScheduler : public Impl::TaskSchedulerBase { public: KOKKOS_INLINE_FUNCTION - BasicTaskScheduler() : m_track(), m_queue(0) {} + BasicTaskScheduler() : m_track(), m_queue(nullptr) {} KOKKOS_INLINE_FUNCTION BasicTaskScheduler(BasicTaskScheduler&& rhs) noexcept @@ -231,7 +231,7 @@ class BasicTaskScheduler : public Impl::TaskSchedulerBase { } explicit BasicTaskScheduler(memory_pool const& arg_memory_pool) noexcept - : m_track(), m_queue(0) { + : m_track(), m_queue(nullptr) { typedef Kokkos::Impl::SharedAllocationRecord record_type; @@ -349,7 +349,7 @@ class BasicTaskScheduler : public Impl::TaskSchedulerBase { task->m_priority = static_cast(arg_priority); - task->add_dependence((task_base*)0); + task->add_dependence(nullptr); // Postcondition: task is in Executing-Respawn state } @@ -380,8 +380,8 @@ class BasicTaskScheduler : public Impl::TaskSchedulerBase { } } - if (q != 0) { // this should probably handle the queue == 0 case, but - // this is deprecated code anyway + if (q != nullptr) { // this should probably handle the queue == 0 case, + // but this is deprecated code anyway size_t const alloc_size = q->when_all_allocation_size(narg); @@ -459,7 +459,7 @@ class BasicTaskScheduler : public Impl::TaskSchedulerBase { for (int i = 0; i < narg; ++i) { const input_type arg_f = func(i); - if (0 != arg_f.m_task) { + if (nullptr != arg_f.m_task) { // Not scheduled, so task scheduler is not yet set // if ( m_queue != static_cast< BasicTaskScheduler const * >( // arg_f.m_task->m_scheduler )->m_queue ) { diff --git a/lib/kokkos/core/src/Kokkos_Threads.hpp b/lib/kokkos/core/src/Kokkos_Threads.hpp index d44042b062..9dd644df2e 100644 --- a/lib/kokkos/core/src/Kokkos_Threads.hpp +++ b/lib/kokkos/core/src/Kokkos_Threads.hpp @@ -56,6 +56,7 @@ #include #include #include +#include #include /*--------------------------------------------------------------------------*/ @@ -200,11 +201,21 @@ class Threads { } #endif + uint32_t impl_instance_id() const noexcept { return 0; } + static const char* name(); //@} //---------------------------------------- }; +namespace Profiling { +namespace Experimental { +template <> +struct DeviceTypeTraits { + static constexpr DeviceType id = DeviceType::Threads; +}; +} // namespace Experimental +} // namespace Profiling } // namespace Kokkos /*--------------------------------------------------------------------------*/ diff --git a/lib/kokkos/core/src/Kokkos_Timer.hpp b/lib/kokkos/core/src/Kokkos_Timer.hpp index 117f097f66..1dab73b44c 100644 --- a/lib/kokkos/core/src/Kokkos_Timer.hpp +++ b/lib/kokkos/core/src/Kokkos_Timer.hpp @@ -60,7 +60,7 @@ class Timer { public: inline void reset() { m_old = std::chrono::high_resolution_clock::now(); } - inline ~Timer() {} + inline ~Timer() = default; inline Timer() { reset(); } diff --git a/lib/kokkos/core/src/Kokkos_Vectorization.hpp b/lib/kokkos/core/src/Kokkos_Vectorization.hpp index 2604538b1c..cd24734100 100644 --- a/lib/kokkos/core/src/Kokkos_Vectorization.hpp +++ b/lib/kokkos/core/src/Kokkos_Vectorization.hpp @@ -49,6 +49,8 @@ #if defined(KOKKOS_ENABLE_CUDA) #include +#elif defined(KOKKOS_ENABLE_HIP) +#include #endif #endif diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp index 6610bb842b..3d68d780a2 100644 --- a/lib/kokkos/core/src/Kokkos_View.hpp +++ b/lib/kokkos/core/src/Kokkos_View.hpp @@ -450,6 +450,70 @@ struct ViewTraits { template class View; +template +struct is_always_assignable_impl; + +template +struct is_always_assignable_impl, + Kokkos::View> { + using mapping_type = Kokkos::Impl::ViewMapping< + typename Kokkos::View::traits, + typename Kokkos::View::traits, + typename Kokkos::View::traits::specialize>; + + constexpr static bool value = + mapping_type::is_assignable && + static_cast(Kokkos::View::rank_dynamic) >= + static_cast(Kokkos::View::rank_dynamic); +}; + +template +using is_always_assignable = is_always_assignable_impl< + typename std::remove_reference::type, + typename std::remove_const< + typename std::remove_reference::type>::type>; + +#ifdef KOKKOS_ENABLE_CXX17 +template +inline constexpr bool is_always_assignable_v = + is_always_assignable::value; +#endif + +template +constexpr bool is_assignable(const Kokkos::View& dst, + const Kokkos::View& src) { + using DstTraits = typename Kokkos::View::traits; + using SrcTraits = typename Kokkos::View::traits; + using mapping_type = + Kokkos::Impl::ViewMapping; + +#ifdef KOKKOS_ENABLE_CXX17 + return is_always_assignable_v, + Kokkos::View> || +#else + return is_always_assignable, + Kokkos::View>::value || +#endif + (mapping_type::is_assignable && + ((DstTraits::dimension::rank_dynamic >= 1) || + (dst.static_extent(0) == src.extent(0))) && + ((DstTraits::dimension::rank_dynamic >= 2) || + (dst.static_extent(1) == src.extent(1))) && + ((DstTraits::dimension::rank_dynamic >= 3) || + (dst.static_extent(2) == src.extent(2))) && + ((DstTraits::dimension::rank_dynamic >= 4) || + (dst.static_extent(3) == src.extent(3))) && + ((DstTraits::dimension::rank_dynamic >= 5) || + (dst.static_extent(4) == src.extent(4))) && + ((DstTraits::dimension::rank_dynamic >= 6) || + (dst.static_extent(5) == src.extent(5))) && + ((DstTraits::dimension::rank_dynamic >= 7) || + (dst.static_extent(6) == src.extent(6))) && + ((DstTraits::dimension::rank_dynamic >= 8) || + (dst.static_extent(7) == src.extent(7)))); +} + } /* namespace Kokkos */ //---------------------------------------------------------------------------- @@ -793,19 +857,18 @@ class View : public ViewTraits { //---------------------------------------- private: - enum { - is_layout_left = - std::is_same::value, + static constexpr bool is_layout_left = + std::is_same::value; - is_layout_right = - std::is_same::value, + static constexpr bool is_layout_right = + std::is_same::value; - is_layout_stride = std::is_same::value, + static constexpr bool is_layout_stride = + std::is_same::value; - is_default_map = std::is_same::value && - (is_layout_left || is_layout_right || is_layout_stride) - }; + static constexpr bool is_default_map = + std::is_same::value && + (is_layout_left || is_layout_right || is_layout_stride); template ::accessible> @@ -823,6 +886,8 @@ class View : public ViewTraits { #if defined(KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK) +#define KOKKOS_IMPL_SINK(ARG) ARG + #define KOKKOS_IMPL_VIEW_OPERATOR_VERIFY(ARG) \ View::template verify_space< \ Kokkos::Impl::ActiveExecutionMemorySpace>::check(); \ @@ -830,6 +895,8 @@ class View : public ViewTraits { #else +#define KOKKOS_IMPL_SINK(ARG) + #define KOKKOS_IMPL_VIEW_OPERATOR_VERIFY(ARG) \ View::template verify_space< \ Kokkos::Impl::ActiveExecutionMemorySpace>::check(); @@ -1452,8 +1519,9 @@ class View : public ViewTraits { typename std::enable_if<(Kokkos::Impl::are_integral::value && (0 == Rank)), reference_type>::type - access(Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY((m_track, m_map, args...)) + access(Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( + KOKKOS_IMPL_SINK((m_track, m_map, args...))) return m_map.reference(); } @@ -1462,8 +1530,9 @@ class View : public ViewTraits { typename std::enable_if<(Kokkos::Impl::are_integral::value && (1 == Rank) && !is_default_map), reference_type>::type - access(const I0& i0, Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY((m_track, m_map, i0, args...)) + access(const I0& i0, Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( + KOKKOS_IMPL_SINK((m_track, m_map, i0, args...))) return m_map.reference(i0); } @@ -1473,8 +1542,9 @@ class View : public ViewTraits { (1 == Rank) && is_default_map && !is_layout_stride), reference_type>::type - access(const I0& i0, Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY((m_track, m_map, i0, args...)) + access(const I0& i0, Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( + KOKKOS_IMPL_SINK((m_track, m_map, i0, args...))) return m_map.m_impl_handle[i0]; } @@ -1484,8 +1554,9 @@ class View : public ViewTraits { (1 == Rank) && is_default_map && is_layout_stride), reference_type>::type - access(const I0& i0, Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY((m_track, m_map, i0, args...)) + access(const I0& i0, Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( + KOKKOS_IMPL_SINK((m_track, m_map, i0, args...))) return m_map.m_impl_handle[m_map.m_impl_offset.m_stride.S0 * i0]; } @@ -1494,8 +1565,9 @@ class View : public ViewTraits { (Kokkos::Impl::are_integral::value && (2 == Rank) && !is_default_map), reference_type>::type - access(const I0& i0, const I1& i1, Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY((m_track, m_map, i0, i1, args...)) + access(const I0& i0, const I1& i1, Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, args...))) return m_map.reference(i0, i1); } @@ -1504,8 +1576,9 @@ class View : public ViewTraits { (Kokkos::Impl::are_integral::value && (2 == Rank) && is_default_map && is_layout_left && (traits::rank_dynamic == 0)), reference_type>::type - access(const I0& i0, const I1& i1, Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY((m_track, m_map, i0, i1, args...)) + access(const I0& i0, const I1& i1, Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, args...))) return m_map.m_impl_handle[i0 + m_map.m_impl_offset.m_dim.N0 * i1]; } @@ -1514,8 +1587,9 @@ class View : public ViewTraits { (Kokkos::Impl::are_integral::value && (2 == Rank) && is_default_map && is_layout_left && (traits::rank_dynamic != 0)), reference_type>::type - access(const I0& i0, const I1& i1, Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY((m_track, m_map, i0, i1, args...)) + access(const I0& i0, const I1& i1, Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, args...))) return m_map.m_impl_handle[i0 + m_map.m_impl_offset.m_stride * i1]; } @@ -1524,8 +1598,9 @@ class View : public ViewTraits { (Kokkos::Impl::are_integral::value && (2 == Rank) && is_default_map && is_layout_right && (traits::rank_dynamic == 0)), reference_type>::type - access(const I0& i0, const I1& i1, Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY((m_track, m_map, i0, i1, args...)) + access(const I0& i0, const I1& i1, Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, args...))) return m_map.m_impl_handle[i1 + m_map.m_impl_offset.m_dim.N1 * i0]; } @@ -1534,8 +1609,9 @@ class View : public ViewTraits { (Kokkos::Impl::are_integral::value && (2 == Rank) && is_default_map && is_layout_right && (traits::rank_dynamic != 0)), reference_type>::type - access(const I0& i0, const I1& i1, Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY((m_track, m_map, i0, i1, args...)) + access(const I0& i0, const I1& i1, Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, args...))) return m_map.m_impl_handle[i1 + m_map.m_impl_offset.m_stride * i0]; } @@ -1544,8 +1620,9 @@ class View : public ViewTraits { (Kokkos::Impl::are_integral::value && (2 == Rank) && is_default_map && is_layout_stride), reference_type>::type - access(const I0& i0, const I1& i1, Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY((m_track, m_map, i0, i1, args...)) + access(const I0& i0, const I1& i1, Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, args...))) return m_map.m_impl_handle[i0 * m_map.m_impl_offset.m_stride.S0 + i1 * m_map.m_impl_offset.m_stride.S1]; } @@ -1558,8 +1635,10 @@ class View : public ViewTraits { (Kokkos::Impl::are_integral::value && (3 == Rank) && is_default_map), reference_type>::type - access(const I0& i0, const I1& i1, const I2& i2, Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY((m_track, m_map, i0, i1, i2, args...)) + access(const I0& i0, const I1& i1, const I2& i2, + Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, i2, args...))) return m_map.m_impl_handle[m_map.m_impl_offset(i0, i1, i2)]; } @@ -1568,8 +1647,10 @@ class View : public ViewTraits { (Kokkos::Impl::are_integral::value && (3 == Rank) && !is_default_map), reference_type>::type - access(const I0& i0, const I1& i1, const I2& i2, Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY((m_track, m_map, i0, i1, i2, args...)) + access(const I0& i0, const I1& i1, const I2& i2, + Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, i2, args...))) return m_map.reference(i0, i1, i2); } @@ -1582,8 +1663,9 @@ class View : public ViewTraits { (4 == Rank) && is_default_map), reference_type>::type access(const I0& i0, const I1& i1, const I2& i2, const I3& i3, - Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY((m_track, m_map, i0, i1, i2, i3, args...)) + Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, i2, i3, args...))) return m_map.m_impl_handle[m_map.m_impl_offset(i0, i1, i2, i3)]; } @@ -1593,8 +1675,9 @@ class View : public ViewTraits { (4 == Rank) && !is_default_map), reference_type>::type access(const I0& i0, const I1& i1, const I2& i2, const I3& i3, - Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY((m_track, m_map, i0, i1, i2, i3, args...)) + Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, i2, i3, args...))) return m_map.reference(i0, i1, i2, i3); } @@ -1608,9 +1691,9 @@ class View : public ViewTraits { (5 == Rank) && is_default_map), reference_type>::type access(const I0& i0, const I1& i1, const I2& i2, const I3& i3, const I4& i4, - Args... args) const { + Args... KOKKOS_IMPL_SINK(args)) const { KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( - (m_track, m_map, i0, i1, i2, i3, i4, args...)) + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, i2, i3, i4, args...))) return m_map.m_impl_handle[m_map.m_impl_offset(i0, i1, i2, i3, i4)]; } @@ -1621,9 +1704,9 @@ class View : public ViewTraits { (5 == Rank) && !is_default_map), reference_type>::type access(const I0& i0, const I1& i1, const I2& i2, const I3& i3, const I4& i4, - Args... args) const { + Args... KOKKOS_IMPL_SINK(args)) const { KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( - (m_track, m_map, i0, i1, i2, i3, i4, args...)) + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, i2, i3, i4, args...))) return m_map.reference(i0, i1, i2, i3, i4); } @@ -1637,9 +1720,9 @@ class View : public ViewTraits { (6 == Rank) && is_default_map), reference_type>::type access(const I0& i0, const I1& i1, const I2& i2, const I3& i3, const I4& i4, - const I5& i5, Args... args) const { + const I5& i5, Args... KOKKOS_IMPL_SINK(args)) const { KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( - (m_track, m_map, i0, i1, i2, i3, i4, i5, args...)) + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, i2, i3, i4, i5, args...))) return m_map.m_impl_handle[m_map.m_impl_offset(i0, i1, i2, i3, i4, i5)]; } @@ -1650,9 +1733,9 @@ class View : public ViewTraits { (6 == Rank) && !is_default_map), reference_type>::type access(const I0& i0, const I1& i1, const I2& i2, const I3& i3, const I4& i4, - const I5& i5, Args... args) const { + const I5& i5, Args... KOKKOS_IMPL_SINK(args)) const { KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( - (m_track, m_map, i0, i1, i2, i3, i4, i5, args...)) + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, i2, i3, i4, i5, args...))) return m_map.reference(i0, i1, i2, i3, i4, i5); } @@ -1666,9 +1749,9 @@ class View : public ViewTraits { (7 == Rank) && is_default_map), reference_type>::type access(const I0& i0, const I1& i1, const I2& i2, const I3& i3, const I4& i4, - const I5& i5, const I6& i6, Args... args) const { + const I5& i5, const I6& i6, Args... KOKKOS_IMPL_SINK(args)) const { KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( - (m_track, m_map, i0, i1, i2, i3, i4, i5, i6, args...)) + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, i2, i3, i4, i5, i6, args...))) return m_map.m_impl_handle[m_map.m_impl_offset(i0, i1, i2, i3, i4, i5, i6)]; } @@ -1679,9 +1762,9 @@ class View : public ViewTraits { (7 == Rank) && !is_default_map), reference_type>::type access(const I0& i0, const I1& i1, const I2& i2, const I3& i3, const I4& i4, - const I5& i5, const I6& i6, Args... args) const { + const I5& i5, const I6& i6, Args... KOKKOS_IMPL_SINK(args)) const { KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( - (m_track, m_map, i0, i1, i2, i3, i4, i5, i6, args...)) + KOKKOS_IMPL_SINK((m_track, m_map, i0, i1, i2, i3, i4, i5, i6, args...))) return m_map.reference(i0, i1, i2, i3, i4, i5, i6); } @@ -1696,9 +1779,10 @@ class View : public ViewTraits { (8 == Rank) && is_default_map), reference_type>::type access(const I0& i0, const I1& i1, const I2& i2, const I3& i3, const I4& i4, - const I5& i5, const I6& i6, const I7& i7, Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( - (m_track, m_map, i0, i1, i2, i3, i4, i5, i6, i7, args...)) + const I5& i5, const I6& i6, const I7& i7, + Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY(KOKKOS_IMPL_SINK( + (m_track, m_map, i0, i1, i2, i3, i4, i5, i6, i7, args...))) return m_map .m_impl_handle[m_map.m_impl_offset(i0, i1, i2, i3, i4, i5, i6, i7)]; } @@ -1711,9 +1795,10 @@ class View : public ViewTraits { (8 == Rank) && !is_default_map), reference_type>::type access(const I0& i0, const I1& i1, const I2& i2, const I3& i3, const I4& i4, - const I5& i5, const I6& i6, const I7& i7, Args... args) const { - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( - (m_track, m_map, i0, i1, i2, i3, i4, i5, i6, i7, args...)) + const I5& i5, const I6& i6, const I7& i7, + Args... KOKKOS_IMPL_SINK(args)) const { + KOKKOS_IMPL_VIEW_OPERATOR_VERIFY(KOKKOS_IMPL_SINK( + (m_track, m_map, i0, i1, i2, i3, i4, i5, i6, i7, args...))) return m_map.reference(i0, i1, i2, i3, i4, i5, i6, i7); } @@ -1722,8 +1807,8 @@ class View : public ViewTraits { //---------------------------------------- // Standard destructor, constructors, and assignment operators - KOKKOS_INLINE_FUNCTION - ~View() {} + KOKKOS_DEFAULTED_FUNCTION + ~View() = default; KOKKOS_INLINE_FUNCTION View() : m_track(), m_map() {} @@ -1759,7 +1844,8 @@ class View : public ViewTraits { const View& rhs, typename std::enable_if::traits, - typename traits::specialize>::is_assignable_data_type>::type* = 0) + typename traits::specialize>::is_assignable_data_type>::type* = + nullptr) : m_track(rhs.m_track, traits::is_managed), m_map() { typedef typename View::traits SrcTraits; typedef Kokkos::Impl::ViewMapping { // If allocating in CudaUVMSpace must fence before and after // the allocation to protect against possible concurrent access // on the CPU and the GPU. - // Fence using the trait's executon space (which will be Kokkos::Cuda) - // to avoid incomplete type errors from usng Kokkos::Cuda directly. + // Fence using the trait's execution space (which will be Kokkos::Cuda) + // to avoid incomplete type errors from using Kokkos::Cuda directly. if (std::is_same::value) { typename traits::device_type::memory_space::execution_space().fence(); diff --git a/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp b/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp index 26df7e03a2..6ff2f0d4b7 100644 --- a/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp +++ b/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp @@ -199,6 +199,8 @@ class WorkGraphPolicy : public Kokkos::Impl::PolicyTraits { if (0 == count_queue[w]) push_work(w); } + execution_space space() const { return execution_space(); } + WorkGraphPolicy(const graph_type& arg_graph) : m_graph(arg_graph), m_queue(view_alloc("queue", WithoutInitializing), diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp index d152fd62dc..21151156e3 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp @@ -149,12 +149,12 @@ void OpenMPExec::clear_thread_data() { { const int rank = omp_get_thread_num(); - if (0 != m_pool[rank]) { + if (nullptr != m_pool[rank]) { m_pool[rank]->disband_pool(); space.deallocate(m_pool[rank], old_alloc_bytes); - m_pool[rank] = 0; + m_pool[rank] = nullptr; } } /* END #pragma omp parallel */ @@ -211,7 +211,7 @@ void OpenMPExec::resize_thread_data(size_t pool_reduce_bytes, { const int rank = omp_get_thread_num(); - if (0 != m_pool[rank]) { + if (nullptr != m_pool[rank]) { m_pool[rank]->disband_pool(); space.deallocate(m_pool[rank], old_alloc_bytes); @@ -447,7 +447,7 @@ void OpenMP::impl_finalize() //---------------------------------------------------------------------------- -void OpenMP::print_configuration(std::ostream &s, const bool verbose) { +void OpenMP::print_configuration(std::ostream &s, const bool /*verbose*/) { s << "Kokkos::OpenMP"; const bool is_initialized = Impl::t_openmp_instance != nullptr; diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp index 6a8773a58f..6614050f02 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp @@ -129,8 +129,6 @@ class OpenMPExec { namespace Kokkos { -inline OpenMP::OpenMP() noexcept {} - inline #ifdef KOKKOS_ENABLE_DEPRECATED_CODE bool @@ -176,20 +174,24 @@ int OpenMP::impl_thread_pool_rank() noexcept #endif } -inline void OpenMP::impl_static_fence(OpenMP const& instance) noexcept {} +inline void OpenMP::impl_static_fence(OpenMP const& /*instance*/) noexcept {} #ifdef KOKKOS_ENABLE_DEPRECATED_CODE inline void OpenMP::fence(OpenMP const& instance) noexcept {} #endif -inline bool OpenMP::is_asynchronous(OpenMP const& instance) noexcept { +inline bool OpenMP::is_asynchronous(OpenMP const& /*instance*/) noexcept { return false; } template void OpenMP::partition_master(F const& f, int num_partitions, int partition_size) { - if (omp_get_nested()) { +#if _OPENMP >= 201811 + if (omp_get_max_active_levels() > 1) { +#else + if (omp_get_nested() > 1) { +#endif using Exec = Impl::OpenMPExec; Exec* prev_instance = Impl::t_openmp_instance; diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp index 5442119e73..83773ac305 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp @@ -389,7 +389,7 @@ class ParallelReduce, ReducerType, const ViewType& arg_view, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void*>::type = NULL) + void*>::type = nullptr) : m_instance(t_openmp_instance), m_functor(arg_functor), m_policy(arg_policy), @@ -551,7 +551,7 @@ class ParallelReduce, ReducerType, const ViewType& arg_view, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void*>::type = NULL) + void*>::type = nullptr) : m_instance(t_openmp_instance), m_functor(arg_functor), m_mdr_policy(arg_policy), @@ -1146,7 +1146,7 @@ class ParallelReduce, const ViewType& arg_result, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void*>::type = NULL) + void*>::type = nullptr) : m_instance(t_openmp_instance), m_functor(arg_functor), m_policy(arg_policy), diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp index 0cbdfbbdaa..62f0a77d0e 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp @@ -132,14 +132,14 @@ class TaskQueueSpecialization > { auto current_task = OptionalRef(nullptr); - while (not queue.is_done()) { + while (!queue.is_done()) { // Each team lead attempts to acquire either a thread team task // or a single thread task for the team. if (team_exec.team_rank() == 0) { // loop while both: // - the queue is not done // - the most recently popped task is a single task or empty - while (not queue.is_done()) { + while (!queue.is_done()) { current_task = queue.pop_ready_task(team_scheduler.team_scheduler_info()); diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp index 39fd5ae033..f54b6e2d51 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp @@ -62,6 +62,11 @@ class TeamPolicyInternal typedef PolicyTraits traits; + const typename traits::execution_space& space() const { + static typename traits::execution_space m_space; + return m_space; + } + TeamPolicyInternal& operator=(const TeamPolicyInternal& p) { m_league_size = p.m_league_size; m_team_size = p.m_team_size; diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp index 2dd038dce7..ab833b0363 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp @@ -111,14 +111,6 @@ std::string SharedAllocationRecord * -SharedAllocationRecord::allocate( - const Kokkos::Experimental::OpenMPTargetSpace &arg_space, - const std::string &arg_label, const size_t arg_alloc_size) { - return new SharedAllocationRecord(arg_space, arg_label, arg_alloc_size); -} - void SharedAllocationRecord::deallocate(SharedAllocationRecord *arg_rec) { @@ -151,6 +143,8 @@ SharedAllocationRecord:: header.m_label[SharedAllocationHeader::maximum_label_length - 1] = (char)0; // TODO DeepCopy // DeepCopy + Kokkos::Impl::DeepCopy( + RecordBase::m_alloc_ptr, &header, sizeof(SharedAllocationHeader)); } //---------------------------------------------------------------------------- @@ -203,18 +197,22 @@ SharedAllocationRecord typedef SharedAllocationRecord RecordHost; - SharedAllocationHeader const *const head = - alloc_ptr ? Header::get_header(alloc_ptr) : (SharedAllocationHeader *)0; - RecordHost *const record = - head ? static_cast(head->m_record) : (RecordHost *)0; + if (alloc_ptr) { + Header head; + const Header *const head_ompt = Header::get_header(alloc_ptr); - if (!alloc_ptr || record->m_alloc_ptr != head) { - Kokkos::Impl::throw_runtime_exception(std::string( - "Kokkos::Experimental::Impl::SharedAllocationRecord< " - "Kokkos::Experimental::OpenMPTargetSpace , void >::get_record ERROR")); - } + Kokkos::Impl::DeepCopy( + &head, head_ompt, sizeof(SharedAllocationHeader)); - return record; + RecordHost *record = static_cast(head.m_record); + if (record->m_alloc_ptr == head_ompt) { + return record; + } + } + Kokkos::Impl::throw_runtime_exception(std::string( + "Kokkos::Experimental::Impl::SharedAllocationRecord< " + "Kokkos::Experimental::OpenMPTargetSpace , void >::get_record ERROR")); + return nullptr; } // Iterate records to print orphaned memory ... diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp index 140a4cb88e..b09dbeba3a 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp @@ -61,17 +61,8 @@ namespace { KOKKOS_INLINE_FUNCTION int kokkos_omp_in_parallel(); -int kokkos_omp_in_critical_region = - (Kokkos::HostSpace::register_in_parallel(kokkos_omp_in_parallel), 0); - KOKKOS_INLINE_FUNCTION -int kokkos_omp_in_parallel() { -#ifndef __CUDA_ARCH__ - return omp_in_parallel() && !kokkos_omp_in_critical_region; -#else - return 0; -#endif -} +int kokkos_omp_in_parallel() { return omp_in_parallel(); } bool s_using_hwloc = false; @@ -79,23 +70,9 @@ bool s_using_hwloc = false; } // namespace Impl } // namespace Kokkos -namespace Kokkos { -namespace Experimental { -bool OpenMPTarget::m_is_initialized = false; -} -} // namespace Kokkos - namespace Kokkos { namespace Impl { -// int OpenMPTargetExec::m_map_rank[ OpenMPTargetExec::MAX_THREAD_COUNT ] = { 0 -// }; - -// int OpenMPTargetExec::m_pool_topo[ 4 ] = { 0 }; - -// OpenMPTargetExec * OpenMPTargetExec::m_pool[ -// OpenMPTargetExec::MAX_THREAD_COUNT ] = { 0 }; - void OpenMPTargetExec::verify_is_process(const char* const label) { if (omp_in_parallel()) { std::string msg(label); @@ -105,28 +82,21 @@ void OpenMPTargetExec::verify_is_process(const char* const label) { } void OpenMPTargetExec::verify_initialized(const char* const label) { - if (0 == Kokkos::Experimental::OpenMPTarget::is_initialized()) { + if (0 == Kokkos::Experimental::OpenMPTarget().impl_is_initialized()) { std::string msg(label); msg.append(" ERROR: not initialized"); Kokkos::Impl::throw_runtime_exception(msg); } - - if (omp_get_max_threads() != - Kokkos::Experimental::OpenMPTarget::thread_pool_size(0)) { - std::string msg(label); - msg.append(" ERROR: Initialized but threads modified inappropriately"); - Kokkos::Impl::throw_runtime_exception(msg); - } } -void* OpenMPTargetExec::m_scratch_ptr = NULL; +void* OpenMPTargetExec::m_scratch_ptr = nullptr; int64_t OpenMPTargetExec::m_scratch_size = 0; void OpenMPTargetExec::clear_scratch() { Kokkos::Experimental::OpenMPTargetSpace space; space.deallocate(m_scratch_ptr, m_scratch_size); - m_scratch_ptr = NULL; - m_scratch_size = NULL; + m_scratch_ptr = nullptr; + m_scratch_size = 0; } void* OpenMPTargetExec::get_scratch_ptr() { return m_scratch_ptr; } @@ -151,122 +121,4 @@ void OpenMPTargetExec::resize_scratch(int64_t reduce_bytes, } // namespace Impl } // namespace Kokkos -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Experimental { -//---------------------------------------------------------------------------- - -int OpenMPTarget::is_initialized() { - return m_is_initialized; -} // != Impl::OpenMPTargetExec::m_pool[0]; } - -void OpenMPTarget::initialize(unsigned thread_count, unsigned use_numa_count, - unsigned use_cores_per_numa) { - // Before any other call to OMP query the maximum number of threads - // and save the value for re-initialization unit testing. - - // Init the array for used for arbitrarily sized atomics - Kokkos::Impl::init_lock_array_host_space(); - -#ifdef KOKKOS_ENABLE_PROFILING - Kokkos::Profiling::initialize(); -#endif - m_is_initialized = true; -} - -//---------------------------------------------------------------------------- - -void OpenMPTarget::finalize() { - Kokkos::Impl::OpenMPTargetExec::verify_initialized("OpenMPTarget::finalize"); - Kokkos::Impl::OpenMPTargetExec::verify_is_process("OpenMPTarget::finalize"); - - m_is_initialized = false; - - omp_set_num_threads(1); - - if (Kokkos::Impl::s_using_hwloc && Kokkos::hwloc::can_bind_threads()) { - hwloc::unbind_this_thread(); - } - -#ifdef KOKKOS_ENABLE_PROFILING - Kokkos::Profiling::finalize(); -#endif -} - -//---------------------------------------------------------------------------- - -void OpenMPTarget::print_configuration(std::ostream& s, const bool detail) { - Kokkos::Impl::OpenMPTargetExec::verify_is_process( - "OpenMPTarget::print_configuration"); - /* - s << "Kokkos::Experimental::OpenMPTarget" ; - - #if defined( KOKKOS_ENABLE_OPENMPTARGET ) - s << " KOKKOS_ENABLE_OPENMPTARGET" ; - #endif - #if defined( KOKKOS_ENABLE_HWLOC ) - - const unsigned numa_count_ = - Kokkos::hwloc::get_available_numa_count(); const unsigned cores_per_numa = - Kokkos::hwloc::get_available_cores_per_numa(); const unsigned threads_per_core - = Kokkos::hwloc::get_available_threads_per_core(); - - s << " hwloc[" << numa_count_ << "x" << cores_per_numa << "x" << - threads_per_core << "]" - << " hwloc_binding_" << ( Impl::s_using_hwloc ? "enabled" : "disabled" ) - ; - #endif - - const bool is_initialized = 0 != Impl::OpenMPTargetExec::m_pool[0] ; - - if ( is_initialized ) { - const int numa_count = Kokkos::Impl::OpenMPTargetExec::m_pool_topo[0] - / Kokkos::Impl::OpenMPTargetExec::m_pool_topo[1] ; const int core_per_numa = - Kokkos::Impl::OpenMPTargetExec::m_pool_topo[1] / - Kokkos::Impl::OpenMPTargetExec::m_pool_topo[2] ; const int thread_per_core = - Kokkos::Impl::OpenMPTargetExec::m_pool_topo[2] ; - - s << " thread_pool_topology[ " << numa_count - << " x " << core_per_numa - << " x " << thread_per_core - << " ]" - << std::endl ; - - if ( detail ) { - std::vector< std::pair > coord( - Kokkos::Impl::OpenMPTargetExec::m_pool_topo[0] ); - - #pragma omp parallel - { - #pragma omp critical - { - coord[ omp_get_thread_num() ] = hwloc::get_this_thread_coordinate(); - } - // END #pragma omp critical - } - // END #pragma omp parallel - - for ( unsigned i = 0 ; i < coord.size() ; ++i ) { - s << " thread omp_rank[" << i << "]" - << " kokkos_rank[" << Impl::OpenMPTargetExec::m_map_rank[ i ] << "]" - << " hwloc_coord[" << coord[i].first << "." << coord[i].second << - "]" - << std::endl ; - } - } - } - else { - s << " not initialized" << std::endl ; - } - */ -} - -int OpenMPTarget::concurrency() { return thread_pool_size(0); } - -const char* OpenMPTarget::name() { return "OpenMPTarget"; } -} // namespace Experimental -} // namespace Kokkos - #endif // KOKKOS_ENABLE_OPENMPTARGET diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp index c9d8543eab..be6ddb5ed4 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp @@ -341,19 +341,39 @@ class TeamPolicyInternal //---------------------------------------- template - inline static int team_size_max(const FunctorType&) { - return 1024; + inline static int team_size_max(const FunctorType&, const ParallelForTag&) { + return 256; } template - inline static int team_size_recommended(const FunctorType&) { + inline static int team_size_max(const FunctorType&, + const ParallelReduceTag&) { + return 256; + } + + template + inline static int team_size_max(const FunctorType&, const ReducerType&, + const ParallelReduceTag&) { return 256; } template inline static int team_size_recommended(const FunctorType&, - const int& vector_length) { - return 256 / vector_length; + const ParallelForTag&) { + return 128; + } + + template + inline static int team_size_recommended(const FunctorType&, + const ParallelReduceTag&) { + return 128; + } + + template + inline static int team_size_recommended(const FunctorType&, + const ReducerType&, + const ParallelReduceTag&) { + return 128; } //---------------------------------------- @@ -391,6 +411,10 @@ class TeamPolicyInternal team_size_ * m_thread_scratch_size[level]; } + inline Kokkos::Experimental::OpenMPTarget space() const { + return Kokkos::Experimental::OpenMPTarget(); + } + /** \brief Specify league size, request team size */ TeamPolicyInternal(typename traits::execution_space&, int league_size_request, int team_size_request, int vector_length_request = 1) @@ -540,8 +564,8 @@ class TeamPolicyInternal private: /** \brief finalize chunk_size if it was set to AUTO*/ inline void set_auto_chunk_size() { - int concurrency = - traits::execution_space::thread_pool_size(0) / m_team_alloc; + int concurrency = 2048 * 128; + if (concurrency == 0) concurrency = 1; if (m_chunk_size > 0) { @@ -568,23 +592,6 @@ class TeamPolicyInternal } // namespace Kokkos -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Experimental { - -inline int OpenMPTarget::thread_pool_size(int depth) { - // return Impl::OpenMPTargetExec::pool_size(depth); - return omp_get_max_threads(); -} - -KOKKOS_INLINE_FUNCTION -int OpenMPTarget::thread_pool_rank() { return omp_get_thread_num(); } - -} // namespace Experimental -} // namespace Kokkos - namespace Kokkos { template diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Instance.cpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Instance.cpp new file mode 100644 index 0000000000..011bb1c8e1 --- /dev/null +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Instance.cpp @@ -0,0 +1,50 @@ +#include + +namespace Kokkos { +namespace Experimental { +namespace Impl { +void OpenMPTargetInternal::fence() {} +int OpenMPTargetInternal::concurrency() { return 128000; } +const char* OpenMPTargetInternal::name() { return "OpenMPTarget"; } +void OpenMPTargetInternal::print_configuration(std::ostream& stream, + const bool) { + printf("Using OpenMPTarget\n"); +} + +void OpenMPTargetInternal::impl_finalize() { m_is_initialized = false; } +void OpenMPTargetInternal::impl_initialize() { m_is_initialized = true; } +int OpenMPTargetInternal::impl_is_initialized() { + return m_is_initialized ? 1 : 0; +} + +OpenMPTargetInternal* OpenMPTargetInternal::impl_singleton() { + static OpenMPTargetInternal self; + return &self; +} +} // Namespace Impl + +OpenMPTarget::OpenMPTarget() + : m_space_instance(Impl::OpenMPTargetInternal::impl_singleton()) {} + +const char* OpenMPTarget::name() { + return Impl::OpenMPTargetInternal::impl_singleton()->name(); +} +void OpenMPTarget::print_configuration(std::ostream& stream, + const bool detail) { + m_space_instance->print_configuration(stream, detail); +} + +int OpenMPTarget::concurrency() { + return Impl::OpenMPTargetInternal::impl_singleton()->concurrency(); +} +void OpenMPTarget::fence() { + Impl::OpenMPTargetInternal::impl_singleton()->fence(); +} + +void OpenMPTarget::impl_initialize() { m_space_instance->impl_initialize(); } +void OpenMPTarget::impl_finalize() { m_space_instance->impl_finalize(); } +int OpenMPTarget::impl_is_initialized() { + return Impl::OpenMPTargetInternal::impl_singleton()->impl_is_initialized(); +} +} // Namespace Experimental +} // Namespace Kokkos diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Instance.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Instance.hpp new file mode 100644 index 0000000000..2087226d7c --- /dev/null +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Instance.hpp @@ -0,0 +1,40 @@ +#include + +namespace Kokkos { +namespace Experimental { +namespace Impl { + +class OpenMPTargetInternal { + private: + OpenMPTargetInternal() = default; + OpenMPTargetInternal(const OpenMPTargetInternal&) = default; + OpenMPTargetInternal& operator=(const OpenMPTargetInternal&) = default; + + public: + void fence(); + + /** \brief Return the maximum amount of concurrency. */ + int concurrency(); + + //! Print configuration information to the given output stream. + void print_configuration(std::ostream&, const bool detail = false); + + static const char* name(); + + //! Free any resources being consumed by the device. + void impl_finalize(); + + //! Has been initialized + int impl_is_initialized(); + + //! Initialize, telling the CUDA run-time library which device to use. + void impl_initialize(); + + static OpenMPTargetInternal* impl_singleton(); + + private: + bool m_is_initialized = false; +}; +} // Namespace Impl +} // Namespace Experimental +} // Namespace Kokkos diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp index 2252cf0372..d5b62f60b8 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp @@ -57,6 +57,374 @@ namespace Kokkos { namespace Impl { +template +struct OpenMPTargetReducerWrapper { + typedef typename Reducer::value_type value_type; + + KOKKOS_INLINE_FUNCTION + static void join(value_type&, const value_type&) { + printf( + "Using a generic unknown Reducer for the OpenMPTarget backend is not " + "implemented."); + } + + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type&, const volatile value_type&) { + printf( + "Using a generic unknown Reducer for the OpenMPTarget backend is not " + "implemented."); + } + + KOKKOS_INLINE_FUNCTION + static void init(value_type&) { + printf( + "Using a generic unknown Reducer for the OpenMPTarget backend is not " + "implemented."); + } +}; + +template +struct OpenMPTargetReducerWrapper> { + public: + // Required + typedef typename std::remove_cv::type value_type; + + // Required + KOKKOS_INLINE_FUNCTION + static void join(value_type& dest, const value_type& src) { dest += src; } + + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type& dest, const volatile value_type& src) { + dest += src; + } + + KOKKOS_INLINE_FUNCTION + static void init(value_type& val) { + val = reduction_identity::sum(); + } +}; + +template +struct OpenMPTargetReducerWrapper> { + public: + // Required + typedef typename std::remove_cv::type value_type; + + // Required + KOKKOS_INLINE_FUNCTION + static void join(value_type& dest, const value_type& src) { dest *= src; } + + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type& dest, const volatile value_type& src) { + dest *= src; + } + + KOKKOS_INLINE_FUNCTION + static void init(value_type& val) { + val = reduction_identity::prod(); + } +}; + +template +struct OpenMPTargetReducerWrapper> { + public: + // Required + typedef typename std::remove_cv::type value_type; + + // Required + KOKKOS_INLINE_FUNCTION + static void join(value_type& dest, const value_type& src) { + if (src < dest) dest = src; + } + + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type& dest, const volatile value_type& src) { + if (src < dest) dest = src; + } + + KOKKOS_INLINE_FUNCTION + static void init(value_type& val) { + val = reduction_identity::min(); + } +}; + +template +struct OpenMPTargetReducerWrapper> { + public: + // Required + typedef typename std::remove_cv::type value_type; + + // Required + KOKKOS_INLINE_FUNCTION + static void join(value_type& dest, const value_type& src) { + if (src > dest) dest = src; + } + + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type& dest, const volatile value_type& src) { + if (src > dest) dest = src; + } + + // Required + KOKKOS_INLINE_FUNCTION + static void init(value_type& val) { + val = reduction_identity::max(); + } +}; + +template +struct OpenMPTargetReducerWrapper> { + public: + // Required + typedef typename std::remove_cv::type value_type; + + KOKKOS_INLINE_FUNCTION + static void join(value_type& dest, const value_type& src) { + dest = dest && src; + } + + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type& dest, const volatile value_type& src) { + dest = dest && src; + } + + KOKKOS_INLINE_FUNCTION + static void init(value_type& val) { + val = reduction_identity::land(); + } +}; + +template +struct OpenMPTargetReducerWrapper> { + public: + // Required + typedef typename std::remove_cv::type value_type; + + typedef Kokkos::View result_view_type; + + // Required + KOKKOS_INLINE_FUNCTION + static void join(value_type& dest, const value_type& src) { + dest = dest || src; + } + + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type& dest, const volatile value_type& src) { + dest = dest || src; + } + + KOKKOS_INLINE_FUNCTION + static void init(value_type& val) { + val = reduction_identity::lor(); + } +}; + +template +struct OpenMPTargetReducerWrapper> { + public: + // Required + typedef typename std::remove_cv::type value_type; + + // Required + KOKKOS_INLINE_FUNCTION + static void join(value_type& dest, const value_type& src) { + dest = dest & src; + } + + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type& dest, const volatile value_type& src) { + dest = dest & src; + } + + KOKKOS_INLINE_FUNCTION + static void init(value_type& val) { + val = reduction_identity::band(); + } +}; + +template +struct OpenMPTargetReducerWrapper> { + public: + // Required + typedef typename std::remove_cv::type value_type; + + // Required + KOKKOS_INLINE_FUNCTION + static void join(value_type& dest, const value_type& src) { + dest = dest | src; + } + + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type& dest, const volatile value_type& src) { + dest = dest | src; + } + + KOKKOS_INLINE_FUNCTION + static void init(value_type& val) { + val = reduction_identity::bor(); + } +}; + +template +struct OpenMPTargetReducerWrapper> { + private: + typedef typename std::remove_cv::type scalar_type; + typedef typename std::remove_cv::type index_type; + + public: + // Required + typedef ValLocScalar value_type; + + // Required + KOKKOS_INLINE_FUNCTION + static void join(value_type& dest, const value_type& src) { + if (src.val < dest.val) dest = src; + } + + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type& dest, const volatile value_type& src) { + if (src.val < dest.val) dest = src; + } + + KOKKOS_INLINE_FUNCTION + static void init(value_type& val) { + val.val = reduction_identity::min(); + val.loc = reduction_identity::min(); + } +}; + +template +struct OpenMPTargetReducerWrapper> { + private: + typedef typename std::remove_cv::type scalar_type; + typedef typename std::remove_cv::type index_type; + + public: + // Required + typedef ValLocScalar value_type; + + KOKKOS_INLINE_FUNCTION + static void join(value_type& dest, const value_type& src) { + if (src.val > dest.val) dest = src; + } + + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type& dest, const volatile value_type& src) { + if (src.val > dest.val) dest = src; + } + + KOKKOS_INLINE_FUNCTION + static void init(value_type& val) { + val.val = reduction_identity::max(); + val.loc = reduction_identity::min(); + } +}; + +template +struct OpenMPTargetReducerWrapper> { + private: + typedef typename std::remove_cv::type scalar_type; + + public: + // Required + typedef MinMaxScalar value_type; + + // Required + KOKKOS_INLINE_FUNCTION + static void join(value_type& dest, const value_type& src) { + if (src.min_val < dest.min_val) { + dest.min_val = src.min_val; + } + if (src.max_val > dest.max_val) { + dest.max_val = src.max_val; + } + } + + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type& dest, const volatile value_type& src) { + if (src.min_val < dest.min_val) { + dest.min_val = src.min_val; + } + if (src.max_val > dest.max_val) { + dest.max_val = src.max_val; + } + } + + KOKKOS_INLINE_FUNCTION + static void init(value_type& val) { + val.max_val = reduction_identity::max(); + val.min_val = reduction_identity::min(); + } +}; + +template +struct OpenMPTargetReducerWrapper> { + private: + typedef typename std::remove_cv::type scalar_type; + typedef typename std::remove_cv::type index_type; + + public: + // Required + typedef MinMaxLocScalar value_type; + + // Required + KOKKOS_INLINE_FUNCTION + static void join(value_type& dest, const value_type& src) { + if (src.min_val < dest.min_val) { + dest.min_val = src.min_val; + dest.min_loc = src.min_loc; + } + if (src.max_val > dest.max_val) { + dest.max_val = src.max_val; + dest.max_loc = src.max_loc; + } + } + + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type& dest, const volatile value_type& src) { + if (src.min_val < dest.min_val) { + dest.min_val = src.min_val; + dest.min_loc = src.min_loc; + } + if (src.max_val > dest.max_val) { + dest.max_val = src.max_val; + dest.max_loc = src.max_loc; + } + } + + KOKKOS_INLINE_FUNCTION + static void init(value_type& val) { + val.max_val = reduction_identity::max(); + val.min_val = reduction_identity::min(); + val.max_loc = reduction_identity::min(); + val.min_loc = reduction_identity::min(); + } +}; +/* +template +class OpenMPTargetReducerWrapper { + public: + const ReducerType& reducer; + typedef typename ReducerType::value_type value_type; + value_type& value; + + KOKKOS_INLINE_FUNCTION + void join(const value_type& upd) { + reducer.join(value,upd); + } + + KOKKOS_INLINE_FUNCTION + void init(const value_type& upd) { + reducer.init(value,upd); + } +};*/ + +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { + template class ParallelFor, Kokkos::Experimental::OpenMPTarget> { @@ -71,7 +439,21 @@ class ParallelFor, public: inline void execute() const { execute_impl(); } - + /* + template + inline typename std::enable_if::value>::type + execute_impl() const { + OpenMPTargetExec::verify_is_process( + "Kokkos::Experimental::OpenMPTarget parallel_for"); + OpenMPTargetExec::verify_initialized( + "Kokkos::Experimental::OpenMPTarget parallel_for"); + const typename Policy::member_type begin = m_policy.begin(); + const typename Policy::member_type end = m_policy.end(); + + #pragma omp target teams distribute parallel for map(to: this->m_functor) + for (int i = begin; i < end; i++) m_functor(i); + } + */ template inline typename std::enable_if::value>::type execute_impl() const { @@ -82,8 +464,12 @@ class ParallelFor, const typename Policy::member_type begin = m_policy.begin(); const typename Policy::member_type end = m_policy.end(); -#pragma omp target teams distribute parallel for map(to : this->m_functor) - for (int i = begin; i < end; i++) m_functor(i); + if (end <= begin) return; + + FunctorType a_functor(m_functor); + +#pragma omp target teams distribute parallel for map(to : a_functor) + for (int i = begin; i < end; i++) a_functor(i); } template @@ -96,10 +482,13 @@ class ParallelFor, const typename Policy::member_type begin = m_policy.begin(); const typename Policy::member_type end = m_policy.end(); + if (end <= begin) return; + + FunctorType a_functor(m_functor); #pragma omp target teams distribute parallel for num_threads(128) \ map(to \ - : this->m_functor) - for (int i = begin; i < end; i++) m_functor(TagType(), i); + : a_functor) + for (int i = begin; i < end; i++) a_functor(TagType(), i); } inline ParallelFor(const FunctorType& arg_functor, Policy arg_policy) @@ -143,8 +532,11 @@ struct ParallelReduceSpecialize, const typename PolicyType::member_type begin = p.begin(); const typename PolicyType::member_type end = p.end(); + if (end <= begin) return; + ValueType result = ValueType(); -#pragma omp target teams distribute parallel for num_teams(512) map(to:f) map(tofrom:result) reduction(+: result) +#pragma omp target teams distribute parallel for num_teams(512) \ + map(to:f) map(tofrom:result) reduction(+: result) for (int i = begin; i < end; i++) f(i, result); *result_ptr = result; @@ -162,8 +554,12 @@ struct ParallelReduceSpecialize, const typename PolicyType::member_type begin = p.begin(); const typename PolicyType::member_type end = p.end(); + if (end <= begin) return; + ValueType result = ValueType(); -#pragma omp target teams distribute parallel for num_teams(512) map(to:f) map(tofrom: result) reduction(+: result) +#pragma omp target teams distribute parallel for \ + num_teams(512) map(to:f) map(tofrom: result) \ + reduction(+: result) for (int i = begin; i < end; i++) f(TagType(), i, result); *result_ptr = result; @@ -174,62 +570,73 @@ struct ParallelReduceSpecialize, execute_impl(f, p, ptr); } }; -/* -template struct ParallelReduceSpecialize { - #pragma omp declare reduction(custom: ValueType : ReducerType::join(omp_out, -omp_in)) initializer ( ReducerType::init(omp_priv) ) +template +struct ParallelReduceSpecialize { +#pragma omp declare reduction( \ + custom:ValueType \ + : OpenMPTargetReducerWrapper ::join(omp_out, omp_in)) \ + initializer(OpenMPTargetReducerWrapper ::init(omp_priv)) - template< class TagType > + template inline static - typename std::enable_if< std::is_same< TagType , void >::value >::type - execute_impl(const FunctorType& f, const PolicyType& p, PointerType -result_ptr) - { - OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget -parallel_for"); - OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget -parallel_for"); const typename PolicyType::member_type begin = p.begin(); const -typename PolicyType::member_type end = p.end(); - - ValueType result = ValueType(); - #pragma omp target teams distribute parallel for num_teams(512) map(to:f) -map(tofrom:result) reduction(custom: result) for(int i=begin; i::value>::type + execute_impl(const FunctorType& f, const PolicyType& p, + PointerType result_ptr) { + OpenMPTargetExec::verify_is_process( + "Kokkos::Experimental::OpenMPTarget parallel_for"); + OpenMPTargetExec::verify_initialized( + "Kokkos::Experimental::OpenMPTarget parallel_for"); + const typename PolicyType::member_type begin = p.begin(); + const typename PolicyType::member_type end = p.end(); + if (end <= begin) return; - template< class TagType > + ValueType result = ValueType(); + OpenMPTargetReducerWrapper::init(result); + +// clang-format off +#pragma omp target teams distribute parallel for num_teams(512) map(to: f) \ + map(tofrom: result) reduction(custom: result) + for (int i = begin; i < end; i++) f(i, result); + // clang-format on + + *result_ptr = result; + } + + template inline static - typename std::enable_if< ! std::is_same< TagType , void >::value >::type - execute_impl(const FunctorType& f, const PolicyType& p, PointerType -result_ptr) - { - OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget -parallel_for"); - OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget -parallel_for"); const typename PolicyType::member_type begin = p.begin(); const -typename PolicyType::member_type end = p.end(); - - ValueType result = ValueType(); - #pragma omp target teams distribute parallel for num_teams(512) map(to:f) -map(tofrom: result) reduction(custom: result) for(int i=begin; i::value>::type + execute_impl(const FunctorType& f, const PolicyType& p, + PointerType result_ptr) { + OpenMPTargetExec::verify_is_process( + "Kokkos::Experimental::OpenMPTarget parallel_for"); + OpenMPTargetExec::verify_initialized( + "Kokkos::Experimental::OpenMPTarget parallel_for"); + const typename PolicyType::member_type begin = p.begin(); + const typename PolicyType::member_type end = p.end(); + if (end <= begin) return; - inline static - void execute(const FunctorType& f, const PolicyType& p, PointerType ptr) { - execute_impl(f,p,ptr); - } + ValueType result = ValueType(); + OpenMPTargetReducerWrapper::init(result); + +// clang-format off +#pragma omp target teams distribute parallel for num_teams(512) map(to: f) \ + map(tofrom: result) reduction(custom: result) + for (int i = begin; i < end; i++) f(TagType(), i, result); +//clang format on + + *result_ptr = result; + } + + inline static void execute(const FunctorType& f, const PolicyType& p, + PointerType ptr) { + execute_impl(f, p, ptr); + } }; -*/ template class ParallelReduce, ReducerType, @@ -265,7 +672,7 @@ class ParallelReduce, ReducerType, typedef ParallelReduceSpecialize< FunctorType, Policy, ReducerType, pointer_type, typename ValueTraits::value_type, HasJoin, UseReducer> - ParForSpecialize; + ParReduceSpecialize; const FunctorType m_functor; const Policy m_policy; @@ -274,7 +681,7 @@ class ParallelReduce, ReducerType, public: inline void execute() const { - ParForSpecialize::execute(m_functor, m_policy, m_result_ptr); + ParReduceSpecialize::execute(m_functor, m_policy, m_result_ptr); } template @@ -283,28 +690,18 @@ class ParallelReduce, ReducerType, const ViewType& arg_result_view, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void*>::type = NULL) + void*>::type = nullptr) : m_functor(arg_functor), m_policy(arg_policy), m_reducer(InvalidType()), - m_result_ptr(arg_result_view.data()) { - /*static_assert( std::is_same< typename ViewType::memory_space - , Kokkos::HostSpace >::value - , "Reduction result on Kokkos::Experimental::OpenMPTarget must be a - Kokkos::View in HostSpace" );*/ - } + m_result_ptr(arg_result_view.data()) {} inline ParallelReduce(const FunctorType& arg_functor, Policy arg_policy, const ReducerType& reducer) : m_functor(arg_functor), m_policy(arg_policy), m_reducer(reducer), - m_result_ptr(reducer.result_view().data()) { - /*static_assert( std::is_same< typename ViewType::memory_space - , Kokkos::HostSpace >::value - , "Reduction result on Kokkos::Experimental::OpenMPTarget must be a - Kokkos::View in HostSpace" );*/ - } + m_result_ptr(reducer.view().data()) {} }; } // namespace Impl @@ -488,10 +885,11 @@ class ParallelFor, 0, 0); void* scratch_ptr = OpenMPTargetExec::get_scratch_ptr(); + FunctorType a_functor(m_functor); #pragma omp target teams distribute parallel for num_teams(league_size) \ num_threads(team_size* vector_length) schedule(static, 1) \ map(to \ - : this->m_functor, scratch_ptr) + : a_functor, scratch_ptr) for (int i = 0; i < league_size * team_size * vector_length; i++) { typename Policy::member_type team(i / (team_size * vector_length), league_size, team_size, vector_length, @@ -513,6 +911,7 @@ class ParallelFor, const int nteams = OpenMPTargetExec::MAX_ACTIVE_TEAMS < league_size ? OpenMPTargetExec::MAX_ACTIVE_TEAMS : league_size; + FunctorType a_functor(m_functor); OpenMPTargetExec::resize_scratch(0, Policy::member_type::TEAM_REDUCE_SIZE, 0, 0); @@ -520,7 +919,7 @@ class ParallelFor, #pragma omp target teams distribute parallel for num_teams(league_size) \ num_threads(team_size* vector_length) schedule(static, 1) \ map(to \ - : this->m_functor, scratch_ptr) + : a_functor, scratch_ptr) for (int i = 0; i < league_size; i++) { typename Policy::member_type team(i / (team_size * vector_length), league_size, team_size, vector_length, @@ -663,7 +1062,7 @@ class ParallelReduce, public: inline void execute() const { - ParForSpecialize::execute(m_functor, m_policy, m_result_ptr); + // ParForSpecialize::execute(m_functor, m_policy, m_result_ptr); } template @@ -672,11 +1071,11 @@ class ParallelReduce, const ViewType& arg_result, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void*>::type = NULL) + void*>::type = nullptr) : m_functor(arg_functor), m_policy(arg_policy), m_reducer(InvalidType()), - m_result_ptr(arg_result.ptr_on_device()), + m_result_ptr(arg_result.data()), m_shmem_size(arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + FunctorTeamShmemSize::value( arg_functor, arg_policy.team_size())) {} @@ -686,7 +1085,7 @@ class ParallelReduce, : m_functor(arg_functor), m_policy(arg_policy), m_reducer(reducer), - m_result_ptr(reducer.result_view().data()), + m_result_ptr(reducer.view().data()), m_shmem_size(arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + FunctorTeamShmemSize::value( arg_functor, arg_policy.team_size())) { diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel_MDRange.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel_MDRange.hpp new file mode 100644 index 0000000000..4ce2dee122 --- /dev/null +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel_MDRange.hpp @@ -0,0 +1,549 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_OPENMPTARGET_PARALLEL_MDRANGE_HPP +#define KOKKOS_OPENMPTARGET_PARALLEL_MDRANGE_HPP + +#include +#include +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template +class ParallelFor, + Kokkos::Experimental::OpenMPTarget> { + private: + typedef Kokkos::MDRangePolicy Policy; + typedef typename Policy::work_tag WorkTag; + typedef typename Policy::member_type Member; + + const FunctorType m_functor; + const Policy m_policy; + + public: + inline void execute() const { + OpenMPTargetExec::verify_is_process( + "Kokkos::Experimental::OpenMPTarget parallel_for"); + OpenMPTargetExec::verify_initialized( + "Kokkos::Experimental::OpenMPTarget parallel_for"); + const int64_t begin = 0; + const int64_t end = m_policy.m_num_tiles; + FunctorType functor(m_functor); + Policy policy = m_policy; +#pragma omp target teams distribute map(to : functor) num_teams(end - begin) + { + for (ptrdiff_t tile_idx = begin; tile_idx < end; tile_idx++) { +#pragma omp parallel + { + typename Policy::point_type offset; + if (Policy::outer_direction == Policy::Left) { + for (int i = 0; i < Policy::rank; ++i) { + offset[i] = (tile_idx % policy.m_tile_end[i]) * policy.m_tile[i] + + policy.m_lower[i]; + tile_idx /= policy.m_tile_end[i]; + } + } else { + for (int i = Policy::rank - 1; i >= 0; --i) { + offset[i] = (tile_idx % policy.m_tile_end[i]) * policy.m_tile[i] + + policy.m_lower[i]; + tile_idx /= policy.m_tile_end[i]; + } + } + execute_tile(offset, functor, policy); + } + } + } + } + + template + inline typename std::enable_if::type execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy) const { + const ptrdiff_t begin_0 = offset[0]; + ptrdiff_t end_0 = begin_0 + policy.m_tile[0]; + end_0 = end_0 < policy.m_upper[0] ? end_0 : policy.m_upper[0]; +#pragma omp for + for (ptrdiff_t i0 = begin_0; i0 < end_0; i0++) { + functor(i0); + } + } + + template + inline typename std::enable_if::type execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy) const { + const ptrdiff_t begin_0 = offset[0]; + ptrdiff_t end_0 = begin_0 + policy.m_tile[0]; + end_0 = end_0 < policy.m_upper[0] ? end_0 : policy.m_upper[0]; + + const ptrdiff_t begin_1 = offset[1]; + ptrdiff_t end_1 = begin_1 + policy.m_tile[1]; + end_1 = end_1 < policy.m_upper[1] ? end_1 : policy.m_upper[1]; + +#pragma omp for collapse(2) + for (ptrdiff_t i0 = begin_0; i0 < end_0; i0++) + for (ptrdiff_t i1 = begin_1; i1 < end_1; i1++) functor(i0, i1); + } + + template + inline typename std::enable_if::type execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy) const { + const ptrdiff_t begin_0 = offset[0]; + ptrdiff_t end_0 = begin_0 + policy.m_tile[0]; + end_0 = end_0 < policy.m_upper[0] ? end_0 : policy.m_upper[0]; + + const ptrdiff_t begin_1 = offset[1]; + ptrdiff_t end_1 = begin_1 + policy.m_tile[1]; + end_1 = end_1 < policy.m_upper[1] ? end_1 : policy.m_upper[1]; + + const ptrdiff_t begin_2 = offset[2]; + ptrdiff_t end_2 = begin_2 + policy.m_tile[2]; + end_2 = end_2 < policy.m_upper[2] ? end_2 : policy.m_upper[2]; + +#pragma omp for collapse(3) + for (ptrdiff_t i0 = begin_0; i0 < end_0; i0++) + for (ptrdiff_t i1 = begin_1; i1 < end_1; i1++) + for (ptrdiff_t i2 = begin_2; i2 < end_2; i2++) functor(i0, i1, i2); + } + + template + inline typename std::enable_if::type execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy) const { + const ptrdiff_t begin_0 = offset[0]; + ptrdiff_t end_0 = begin_0 + policy.m_tile[0]; + end_0 = end_0 < policy.m_upper[0] ? end_0 : policy.m_upper[0]; + + const ptrdiff_t begin_1 = offset[1]; + ptrdiff_t end_1 = begin_1 + policy.m_tile[1]; + end_1 = end_1 < policy.m_upper[1] ? end_1 : policy.m_upper[1]; + + const ptrdiff_t begin_2 = offset[2]; + ptrdiff_t end_2 = begin_2 + policy.m_tile[2]; + end_2 = end_2 < policy.m_upper[2] ? end_2 : policy.m_upper[2]; + + const ptrdiff_t begin_3 = offset[3]; + ptrdiff_t end_3 = begin_3 + policy.m_tile[3]; + end_3 = end_3 < policy.m_upper[3] ? end_3 : policy.m_upper[3]; + +#pragma omp for collapse(4) + for (ptrdiff_t i0 = begin_0; i0 < end_0; i0++) + for (ptrdiff_t i1 = begin_1; i1 < end_1; i1++) + for (ptrdiff_t i2 = begin_2; i2 < end_2; i2++) + for (ptrdiff_t i3 = begin_3; i3 < end_3; i3++) + functor(i0, i1, i2, i3); + } + + template + inline typename std::enable_if::type execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy) const { + const ptrdiff_t begin_0 = offset[0]; + ptrdiff_t end_0 = begin_0 + policy.m_tile[0]; + end_0 = end_0 < policy.m_upper[0] ? end_0 : policy.m_upper[0]; + + const ptrdiff_t begin_1 = offset[1]; + ptrdiff_t end_1 = begin_1 + policy.m_tile[1]; + end_1 = end_1 < policy.m_upper[1] ? end_1 : policy.m_upper[1]; + + const ptrdiff_t begin_2 = offset[2]; + ptrdiff_t end_2 = begin_2 + policy.m_tile[2]; + end_2 = end_2 < policy.m_upper[2] ? end_2 : policy.m_upper[2]; + + const ptrdiff_t begin_3 = offset[3]; + ptrdiff_t end_3 = begin_3 + policy.m_tile[3]; + end_3 = end_3 < policy.m_upper[3] ? end_3 : policy.m_upper[3]; + + const ptrdiff_t begin_4 = offset[4]; + ptrdiff_t end_4 = begin_4 + policy.m_tile[4]; + end_4 = end_4 < policy.m_upper[4] ? end_4 : policy.m_upper[4]; + +#pragma omp for collapse(5) + for (ptrdiff_t i0 = begin_0; i0 < end_0; i0++) + for (ptrdiff_t i1 = begin_1; i1 < end_1; i1++) + for (ptrdiff_t i2 = begin_2; i2 < end_2; i2++) + for (ptrdiff_t i3 = begin_3; i3 < end_3; i3++) + for (ptrdiff_t i4 = begin_4; i4 < end_4; i4++) + functor(i0, i1, i2, i3, i4); + } + + template + inline typename std::enable_if::type execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy) const { + const ptrdiff_t begin_0 = offset[0]; + ptrdiff_t end_0 = begin_0 + policy.m_tile[0]; + end_0 = end_0 < policy.m_upper[0] ? end_0 : policy.m_upper[0]; + + const ptrdiff_t begin_1 = offset[1]; + ptrdiff_t end_1 = begin_1 + policy.m_tile[1]; + end_1 = end_1 < policy.m_upper[1] ? end_1 : policy.m_upper[1]; + + const ptrdiff_t begin_2 = offset[2]; + ptrdiff_t end_2 = begin_2 + policy.m_tile[2]; + end_2 = end_2 < policy.m_upper[2] ? end_2 : policy.m_upper[2]; + + const ptrdiff_t begin_3 = offset[3]; + ptrdiff_t end_3 = begin_3 + policy.m_tile[3]; + end_3 = end_3 < policy.m_upper[3] ? end_3 : policy.m_upper[3]; + + const ptrdiff_t begin_4 = offset[4]; + ptrdiff_t end_4 = begin_4 + policy.m_tile[4]; + end_4 = end_4 < policy.m_upper[4] ? end_4 : policy.m_upper[4]; + + const ptrdiff_t begin_5 = offset[5]; + ptrdiff_t end_5 = begin_5 + policy.m_tile[5]; + end_5 = end_5 < policy.m_upper[5] ? end_5 : policy.m_upper[5]; + +#pragma omp for collapse(6) + for (ptrdiff_t i0 = begin_0; i0 < end_0; i0++) + for (ptrdiff_t i1 = begin_1; i1 < end_1; i1++) + for (ptrdiff_t i2 = begin_2; i2 < end_2; i2++) + for (ptrdiff_t i3 = begin_3; i3 < end_3; i3++) + for (ptrdiff_t i4 = begin_4; i4 < end_4; i4++) + for (ptrdiff_t i5 = begin_5; i5 < end_5; i5++) + functor(i0, i1, i2, i3, i4, i5); + } + + template + inline typename std::enable_if::type execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy) const { + const ptrdiff_t begin_0 = offset[0]; + ptrdiff_t end_0 = begin_0 + policy.m_tile[0]; + end_0 = end_0 < policy.m_upper[0] ? end_0 : policy.m_upper[0]; + + const ptrdiff_t begin_1 = offset[1]; + ptrdiff_t end_1 = begin_1 + policy.m_tile[1]; + end_1 = end_1 < policy.m_upper[1] ? end_1 : policy.m_upper[1]; + + const ptrdiff_t begin_2 = offset[2]; + ptrdiff_t end_2 = begin_2 + policy.m_tile[2]; + end_2 = end_2 < policy.m_upper[2] ? end_2 : policy.m_upper[2]; + + const ptrdiff_t begin_3 = offset[3]; + ptrdiff_t end_3 = begin_3 + policy.m_tile[3]; + end_3 = end_3 < policy.m_upper[3] ? end_3 : policy.m_upper[3]; + + const ptrdiff_t begin_4 = offset[4]; + ptrdiff_t end_4 = begin_4 + policy.m_tile[4]; + end_4 = end_4 < policy.m_upper[4] ? end_4 : policy.m_upper[4]; + + const ptrdiff_t begin_5 = offset[5]; + ptrdiff_t end_5 = begin_5 + policy.m_tile[5]; + end_5 = end_5 < policy.m_upper[5] ? end_5 : policy.m_upper[5]; + + const ptrdiff_t begin_6 = offset[6]; + ptrdiff_t end_6 = begin_6 + policy.m_tile[6]; + end_6 = end_6 < policy.m_upper[6] ? end_6 : policy.m_upper[6]; + +#pragma omp for collapse(7) + for (ptrdiff_t i0 = begin_0; i0 < end_0; i0++) + for (ptrdiff_t i1 = begin_1; i1 < end_1; i1++) + for (ptrdiff_t i2 = begin_2; i2 < end_2; i2++) + for (ptrdiff_t i3 = begin_3; i3 < end_3; i3++) + for (ptrdiff_t i4 = begin_4; i4 < end_4; i4++) + for (ptrdiff_t i5 = begin_5; i5 < end_5; i5++) + for (ptrdiff_t i6 = begin_6; i6 < end_6; i6++) + functor(i0, i1, i2, i3, i4, i5, i6); + } + + template + inline typename std::enable_if::type execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy) const { + const ptrdiff_t begin_0 = offset[0]; + ptrdiff_t end_0 = begin_0 + policy.m_tile[0]; + end_0 = end_0 < policy.m_upper[0] ? end_0 : policy.m_upper[0]; + + const ptrdiff_t begin_1 = offset[1]; + ptrdiff_t end_1 = begin_1 + policy.m_tile[1]; + end_1 = end_1 < policy.m_upper[1] ? end_1 : policy.m_upper[1]; + + const ptrdiff_t begin_2 = offset[2]; + ptrdiff_t end_2 = begin_2 + policy.m_tile[2]; + end_2 = end_2 < policy.m_upper[2] ? end_2 : policy.m_upper[2]; + + const ptrdiff_t begin_3 = offset[3]; + ptrdiff_t end_3 = begin_3 + policy.m_tile[3]; + end_3 = end_3 < policy.m_upper[3] ? end_3 : policy.m_upper[3]; + + const ptrdiff_t begin_4 = offset[4]; + ptrdiff_t end_4 = begin_4 + policy.m_tile[4]; + end_4 = end_4 < policy.m_upper[4] ? end_4 : policy.m_upper[4]; + + const ptrdiff_t begin_5 = offset[5]; + ptrdiff_t end_5 = begin_5 + policy.m_tile[5]; + end_5 = end_5 < policy.m_upper[5] ? end_5 : policy.m_upper[5]; + + const ptrdiff_t begin_6 = offset[6]; + ptrdiff_t end_6 = begin_6 + policy.m_tile[6]; + end_6 = end_6 < policy.m_upper[6] ? end_6 : policy.m_upper[6]; + + const ptrdiff_t begin_7 = offset[7]; + ptrdiff_t end_7 = begin_7 + policy.m_tile[7]; + end_7 = end_7 < policy.m_upper[7] ? end_7 : policy.m_upper[7]; + +#pragma omp for collapse(8) + for (ptrdiff_t i0 = begin_0; i0 < end_0; i0++) + for (ptrdiff_t i1 = begin_1; i1 < end_1; i1++) + for (ptrdiff_t i2 = begin_2; i2 < end_2; i2++) + for (ptrdiff_t i3 = begin_3; i3 < end_3; i3++) + for (ptrdiff_t i4 = begin_4; i4 < end_4; i4++) + for (ptrdiff_t i5 = begin_5; i5 < end_5; i5++) + for (ptrdiff_t i6 = begin_6; i6 < end_6; i6++) + for (ptrdiff_t i7 = begin_7; i7 < end_7; i7++) + functor(i0, i1, i2, i3, i4, i5, i6, i7); + } + + inline ParallelFor(const FunctorType& arg_functor, Policy arg_policy) + : m_functor(arg_functor), m_policy(arg_policy) {} +}; + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template +struct ParallelReduceSpecialize, + ReducerType, PointerType, ValueType, 0, 0> { + typedef Kokkos::RangePolicy PolicyType; + template + inline static + typename std::enable_if::value>::type + execute_impl(const FunctorType& f, const PolicyType& p, + PointerType result_ptr) { + OpenMPTargetExec::verify_is_process( + "Kokkos::Experimental::OpenMPTarget parallel_for"); + OpenMPTargetExec::verify_initialized( + "Kokkos::Experimental::OpenMPTarget parallel_for"); + const typename PolicyType::member_type begin = p.begin(); + const typename PolicyType::member_type end = p.end(); + + ValueType result = ValueType(); +#pragma omp target teams distribute parallel for num_teams(512) map(to:f) map(tofrom:result) reduction(+: result) + for (int i = begin; i < end; i++) f(i, result); + + *result_ptr = result; + } + + template + inline static + typename std::enable_if::value>::type + execute_impl(const FunctorType& f, const PolicyType& p, + PointerType result_ptr) { + OpenMPTargetExec::verify_is_process( + "Kokkos::Experimental::OpenMPTarget parallel_for"); + OpenMPTargetExec::verify_initialized( + "Kokkos::Experimental::OpenMPTarget parallel_for"); + const typename PolicyType::member_type begin = p.begin(); + const typename PolicyType::member_type end = p.end(); + + ValueType result = ValueType(); +#pragma omp target teams distribute parallel for num_teams(512) map(to:f) map(tofrom: result) reduction(+: result) + for (int i = begin; i < end; i++) f(TagType(), i, result); + + *result_ptr = result; + } + + inline static void execute(const FunctorType& f, const PolicyType& p, + PointerType ptr) { + execute_impl(f, p, ptr); + } +}; +/* +template struct ParallelReduceSpecialize { + + #pragma omp declare reduction(custom: ValueType : ReducerType::join(omp_out, +omp_in)) initializer ( ReducerType::init(omp_priv) ) + + template< class TagType > + inline static + typename std::enable_if< std::is_same< TagType , void >::value >::type + execute_impl(const FunctorType& f, const PolicyType& p, PointerType +result_ptr) + { + OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget +parallel_for"); + OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget +parallel_for"); const typename PolicyType::member_type begin = p.begin(); const +typename PolicyType::member_type end = p.end(); + + ValueType result = ValueType(); + #pragma omp target teams distribute parallel for num_teams(512) map(to:f) +map(tofrom:result) reduction(custom: result) for(int i=begin; i + inline static + typename std::enable_if< ! std::is_same< TagType , void >::value >::type + execute_impl(const FunctorType& f, const PolicyType& p, PointerType +result_ptr) + { + OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget +parallel_for"); + OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget +parallel_for"); const typename PolicyType::member_type begin = p.begin(); const +typename PolicyType::member_type end = p.end(); + + ValueType result = ValueType(); + #pragma omp target teams distribute parallel for num_teams(512) map(to:f) +map(tofrom: result) reduction(custom: result) for(int i=begin; i(f,p,ptr); + } +}; + + +template +class ParallelReduce, ReducerType, + Kokkos::Experimental::OpenMPTarget> { + private: + typedef Kokkos::MDRangePolicy Policy; + + typedef typename Policy::work_tag WorkTag; + typedef typename Policy::WorkRange WorkRange; + typedef typename Policy::member_type Member; + + typedef Kokkos::Impl::if_c::value, + FunctorType, ReducerType> + ReducerConditional; + typedef typename ReducerConditional::type ReducerTypeFwd; + typedef + typename Kokkos::Impl::if_c::value, + WorkTag, void>::type WorkTagFwd; + + // Static Assert WorkTag void if ReducerType not InvalidType + + typedef Kokkos::Impl::FunctorValueTraits + ValueTraits; + typedef Kokkos::Impl::FunctorValueInit ValueInit; + typedef Kokkos::Impl::FunctorValueJoin ValueJoin; + + enum { HasJoin = ReduceFunctorHasJoin::value }; + enum { UseReducer = is_reducer_type::value }; + + typedef typename ValueTraits::pointer_type pointer_type; + typedef typename ValueTraits::reference_type reference_type; + + typedef ParallelReduceSpecialize< + FunctorType, Policy, ReducerType, pointer_type, + typename ValueTraits::value_type, HasJoin, UseReducer> + ParForSpecialize; + + const FunctorType m_functor; + const Policy m_policy; + const ReducerType m_reducer; + const pointer_type m_result_ptr; + + public: + inline void execute() const { + ParForSpecialize::execute(m_functor, m_policy, m_result_ptr); + } + + template + inline ParallelReduce( + const FunctorType& arg_functor, Policy arg_policy, + const ViewType& arg_result_view, + typename std::enable_if::value && + !Kokkos::is_reducer_type::value, + void*>::type = NULL) + : m_functor(arg_functor), + m_policy(arg_policy), + m_reducer(InvalidType()), + m_result_ptr(arg_result_view.data()) { + //static_assert( std::is_same< typename ViewType::memory_space + // , Kokkos::HostSpace >::value + // , "Reduction result on Kokkos::Experimental::OpenMPTarget must be a + // Kokkos::View in HostSpace" ); + } + + inline ParallelReduce(const FunctorType& arg_functor, Policy arg_policy, + const ReducerType& reducer) + : m_functor(arg_functor), + m_policy(arg_policy), + m_reducer(reducer), + m_result_ptr(reducer.view().data()) { + //static_assert( std::is_same< typename ViewType::memory_space + // , Kokkos::HostSpace >::value + // , "Reduction result on Kokkos::Experimental::OpenMPTarget must be a + // Kokkos::View in HostSpace" ); + } +};*/ + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* KOKKOS_OPENMPTARGET_PARALLEL_HPP */ diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp index a40ec19e79..19956dad2e 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp @@ -113,7 +113,7 @@ class TaskExec { public: #if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) void* team_shared() const { - return m_team_exec ? m_team_exec->scratch_thread() : (void*)0; + return m_team_exec ? m_team_exec->scratch_thread() : nullptr; } int team_shared_size() const { diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.cpp b/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.cpp deleted file mode 100644 index 4372f3ce80..0000000000 --- a/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.cpp +++ /dev/null @@ -1,535 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#if defined(KOKKOS_ENABLE_QTHREADS) - -#include - -#include -#include -#include -#include -#include - -#include -#include -#include - -// Defines to enable experimental Qthreads functionality. -//#define QTHREAD_LOCAL_PRIORITY -//#define CLONED_TASKS - -//#include - -//---------------------------------------------------------------------------- - -namespace Kokkos { - -namespace Impl { - -namespace { - -enum { MAXIMUM_QTHREADS_WORKERS = 1024 }; - -/** s_exec is indexed by the reverse rank of the workers - * for faster fan-in / fan-out lookups - * [ n - 1, n - 2, ..., 0 ] - */ -QthreadsExec *s_exec[MAXIMUM_QTHREADS_WORKERS]; - -int s_number_shepherds = 0; -int s_number_workers_per_shepherd = 0; -int s_number_workers = 0; - -inline QthreadsExec **worker_exec() { - return s_exec + s_number_workers - - (qthread_shep() * s_number_workers_per_shepherd + - qthread_worker_local(NULL) + 1); -} - -const int s_base_size = QthreadsExec::align_alloc(sizeof(QthreadsExec)); - -int s_worker_reduce_end = 0; // End of worker reduction memory. -int s_worker_shared_end = 0; // Total of worker scratch memory. -int s_worker_shared_begin = 0; // Beginning of worker shared memory. - -QthreadsExecFunctionPointer volatile s_active_function = 0; -const void *volatile s_active_function_arg = 0; - -} // namespace - -} // namespace Impl - -} // namespace Kokkos - -//---------------------------------------------------------------------------- - -namespace Kokkos { - -int Qthreads::is_initialized() { return Impl::s_number_workers != 0; } - -int Qthreads::concurrency() { return Impl::s_number_workers_per_shepherd; } - -int Qthreads::in_parallel() { return Impl::s_active_function != 0; } - -void Qthreads::initialize(int thread_count) { - // Environment variable: QTHREAD_NUM_SHEPHERDS - // Environment variable: QTHREAD_NUM_WORKERS_PER_SHEP - // Environment variable: QTHREAD_HWPAR - - { - char buffer[256]; - snprintf(buffer, sizeof(buffer), "QTHREAD_HWPAR=%d", thread_count); - putenv(buffer); - } - - const bool ok_init = - (QTHREAD_SUCCESS == qthread_initialize()) && - (thread_count == - qthread_num_shepherds() * qthread_num_workers_local(NO_SHEPHERD)) && - (thread_count == qthread_num_workers()); - - bool ok_symmetry = true; - - if (ok_init) { - Impl::s_number_shepherds = qthread_num_shepherds(); - Impl::s_number_workers_per_shepherd = - qthread_num_workers_local(NO_SHEPHERD); - Impl::s_number_workers = - Impl::s_number_shepherds * Impl::s_number_workers_per_shepherd; - - for (int i = 0; ok_symmetry && i < Impl::s_number_shepherds; ++i) { - ok_symmetry = - (Impl::s_number_workers_per_shepherd == qthread_num_workers_local(i)); - } - } - - if (!ok_init || !ok_symmetry) { - std::ostringstream msg; - - msg << "Kokkos::Qthreads::initialize(" << thread_count << ") FAILED"; - msg << " : qthread_num_shepherds = " << qthread_num_shepherds(); - msg << " : qthread_num_workers_per_shepherd = " - << qthread_num_workers_local(NO_SHEPHERD); - msg << " : qthread_num_workers = " << qthread_num_workers(); - - if (!ok_symmetry) { - msg << " : qthread_num_workers_local = {"; - for (int i = 0; i < Impl::s_number_shepherds; ++i) { - msg << " " << qthread_num_workers_local(i); - } - msg << " }"; - } - - Impl::s_number_workers = 0; - Impl::s_number_shepherds = 0; - Impl::s_number_workers_per_shepherd = 0; - - if (ok_init) { - qthread_finalize(); - } - - Kokkos::Impl::throw_runtime_exception(msg.str()); - } - - Impl::QthreadsExec::resize_worker_scratch(256, 256); - - // Init the array for used for arbitrarily sized atomics. - Impl::init_lock_array_host_space(); -} - -void Qthreads::finalize() { - Impl::QthreadsExec::clear_workers(); - - if (Impl::s_number_workers) { - qthread_finalize(); - } - - Impl::s_number_workers = 0; - Impl::s_number_shepherds = 0; - Impl::s_number_workers_per_shepherd = 0; -} - -void Qthreads::print_configuration(std::ostream &s, const bool detail) { - s << "Kokkos::Qthreads {" - << " num_shepherds(" << Impl::s_number_shepherds << ")" - << " num_workers_per_shepherd(" << Impl::s_number_workers_per_shepherd - << ")" - << " }" << std::endl; -} - -Qthreads &Qthreads::instance(int) { - static Qthreads q; - return q; -} - -void Qthreads::fence() {} - -int Qthreads::shepherd_size() const { return Impl::s_number_shepherds; } -int Qthreads::shepherd_worker_size() const { - return Impl::s_number_workers_per_shepherd; -} - -const char *Qthreads::name() { return "Qthreads"; } - -} // namespace Kokkos - -//---------------------------------------------------------------------------- - -namespace Kokkos { - -namespace Impl { - -namespace { - -aligned_t driver_exec_all(void *arg) { - QthreadsExec &exec = **worker_exec(); - - (*s_active_function)(exec, s_active_function_arg); - - /* - fprintf( stdout - , "QthreadsExec driver worker(%d:%d) shepherd(%d:%d) - shepherd_worker(%d:%d) done\n" , exec.worker_rank() , exec.worker_size() , - exec.shepherd_rank() , exec.shepherd_size() , exec.shepherd_worker_rank() , - exec.shepherd_worker_size() - ); - fflush(stdout); - */ - - return 0; -} - -aligned_t driver_resize_worker_scratch(void *arg) { - static volatile int lock_begin = 0; - static volatile int lock_end = 0; - - QthreadsExec **const exec = worker_exec(); - - //---------------------------------------- - // Serialize allocation for thread safety. - - while (!atomic_compare_exchange_strong(&lock_begin, 0, 1)) - ; // Spin wait to claim lock. - - const bool ok = 0 == *exec; - - if (ok) { - *exec = (QthreadsExec *)malloc(s_base_size + s_worker_shared_end); - } - - lock_begin = 0; // Release lock. - - if (ok) { - new (*exec) QthreadsExec(); - } - - //---------------------------------------- - // Wait for all calls to complete to insure that each worker has executed. - - if (s_number_workers == 1 + atomic_fetch_add(&lock_end, 1)) { - lock_end = 0; - } - - while (lock_end) - ; - - /* - fprintf( stdout - , "QthreadsExec resize worker(%d:%d) shepherd(%d:%d) - shepherd_worker(%d:%d) done\n" , (**exec).worker_rank() , - (**exec).worker_size() , (**exec).shepherd_rank() , (**exec).shepherd_size() - , (**exec).shepherd_worker_rank() - , (**exec).shepherd_worker_size() - ); - fflush(stdout); - */ - - //---------------------------------------- - - if (!ok) { - fprintf(stderr, "Kokkos::QthreadsExec resize failed\n"); - fflush(stderr); - } - - return 0; -} - -void verify_is_process(const char *const label, bool not_active = false) { - const bool not_process = - 0 != qthread_shep() || 0 != qthread_worker_local(NULL); - const bool is_active = - not_active && (s_active_function || s_active_function_arg); - - if (not_process || is_active) { - std::string msg(label); - msg.append(" : FAILED"); - if (not_process) msg.append(" : not called by main process"); - if (is_active) msg.append(" : parallel execution in progress"); - Kokkos::Impl::throw_runtime_exception(msg); - } -} - -} // namespace - -int QthreadsExec::worker_per_shepherd() { - return s_number_workers_per_shepherd; -} - -QthreadsExec::QthreadsExec() { - const int shepherd_rank = qthread_shep(); - const int shepherd_worker_rank = qthread_worker_local(NULL); - const int worker_rank = - shepherd_rank * s_number_workers_per_shepherd + shepherd_worker_rank; - - m_worker_base = s_exec; - m_shepherd_base = s_exec + s_number_workers_per_shepherd * - ((s_number_shepherds - (shepherd_rank + 1))); - m_scratch_alloc = ((unsigned char *)this) + s_base_size; - m_reduce_end = s_worker_reduce_end; - m_shepherd_rank = shepherd_rank; - m_shepherd_size = s_number_shepherds; - m_shepherd_worker_rank = shepherd_worker_rank; - m_shepherd_worker_size = s_number_workers_per_shepherd; - m_worker_rank = worker_rank; - m_worker_size = s_number_workers; - m_worker_state = QthreadsExec::Active; -} - -void QthreadsExec::clear_workers() { - for (int iwork = 0; iwork < s_number_workers; ++iwork) { - QthreadsExec *const exec = s_exec[iwork]; - s_exec[iwork] = 0; - free(exec); - } -} - -void QthreadsExec::shared_reset(Qthreads::scratch_memory_space &space) { - new (&space) Qthreads::scratch_memory_space( - ((unsigned char *)(**m_shepherd_base).m_scratch_alloc) + - s_worker_shared_begin, - s_worker_shared_end - s_worker_shared_begin); -} - -void QthreadsExec::resize_worker_scratch(const int reduce_size, - const int shared_size) { - const int exec_all_reduce_alloc = align_alloc(reduce_size); - const int shepherd_scan_alloc = align_alloc(8); - const int shepherd_shared_end = - exec_all_reduce_alloc + shepherd_scan_alloc + align_alloc(shared_size); - - if (s_worker_reduce_end < exec_all_reduce_alloc || - s_worker_shared_end < shepherd_shared_end) { - /* - fprintf( stdout, "QthreadsExec::resize\n"); - fflush(stdout); - */ - - // Clear current worker memory before allocating new worker memory. - clear_workers(); - - // Increase the buffers to an aligned allocation. - s_worker_reduce_end = exec_all_reduce_alloc; - s_worker_shared_begin = exec_all_reduce_alloc + shepherd_scan_alloc; - s_worker_shared_end = shepherd_shared_end; - - // Need to query which shepherd this main 'process' is running. - - const int main_shep = qthread_shep(); - - // Have each worker resize its memory for proper first-touch. -#if 0 - for ( int jshep = 0; jshep < s_number_shepherds; ++jshep ) { - for ( int i = jshep != main_shep ? 0 : 1; i < s_number_workers_per_shepherd; ++i ) { - qthread_fork_to( driver_resize_worker_scratch, NULL, NULL, jshep ); - } - } -#else - // If this function is used before the 'qthreads.task_policy' unit test, - // the 'qthreads.task_policy' unit test fails with a seg-fault within - // libqthread.so. - for (int jshep = 0; jshep < s_number_shepherds; ++jshep) { - const int num_clone = jshep != main_shep - ? s_number_workers_per_shepherd - : s_number_workers_per_shepherd - 1; - - if (num_clone) { - const int ret = qthread_fork_clones_to_local_priority( - driver_resize_worker_scratch // Function - , - NULL // Function data block - , - NULL // Pointer to return value feb - , - jshep // Shepherd number - , - num_clone - 1 // Number of instances - 1 - ); - - assert(ret == QTHREAD_SUCCESS); - } - } -#endif - - driver_resize_worker_scratch(NULL); - - // Verify all workers allocated. - - bool ok = true; - for (int iwork = 0; ok && iwork < s_number_workers; ++iwork) { - ok = 0 != s_exec[iwork]; - } - - if (!ok) { - std::ostringstream msg; - msg << "Kokkos::Impl::QthreadsExec::resize : FAILED for workers {"; - for (int iwork = 0; iwork < s_number_workers; ++iwork) { - if (0 == s_exec[iwork]) { - msg << " " << (s_number_workers - (iwork + 1)); - } - } - msg << " }"; - Kokkos::Impl::throw_runtime_exception(msg.str()); - } - } -} - -void QthreadsExec::exec_all(Qthreads &, QthreadsExecFunctionPointer func, - const void *arg) { - verify_is_process("QthreadsExec::exec_all(...)", true); - - /* - fprintf( stdout, "QthreadsExec::exec_all\n"); - fflush(stdout); - */ - - s_active_function = func; - s_active_function_arg = arg; - - // Need to query which shepherd this main 'process' is running. - - const int main_shep = qthread_shep(); - -#if 0 - for ( int jshep = 0, iwork = 0; jshep < s_number_shepherds; ++jshep ) { - for ( int i = jshep != main_shep ? 0 : 1; i < s_number_workers_per_shepherd; ++i, ++iwork ) { - qthread_fork_to( driver_exec_all, NULL, NULL, jshep ); - } - } -#else - // If this function is used before the 'qthreads.task_policy' unit test, - // the 'qthreads.task_policy' unit test fails with a seg-fault within - // libqthread.so. - for (int jshep = 0; jshep < s_number_shepherds; ++jshep) { - const int num_clone = jshep != main_shep - ? s_number_workers_per_shepherd - : s_number_workers_per_shepherd - 1; - - if (num_clone) { - const int ret = qthread_fork_clones_to_local_priority( - driver_exec_all // Function - , - NULL // Function data block - , - NULL // Pointer to return value feb - , - jshep // Shepherd number - , - num_clone - 1 // Number of instances - 1 - ); - - assert(ret == QTHREAD_SUCCESS); - } - } -#endif - - driver_exec_all(NULL); - - s_active_function = 0; - s_active_function_arg = 0; -} - -void *QthreadsExec::exec_all_reduce_result() { - return s_exec[0]->m_scratch_alloc; -} - -} // namespace Impl - -} // namespace Kokkos - -namespace Kokkos { - -namespace Impl { - -QthreadsTeamPolicyMember::QthreadsTeamPolicyMember() - : m_exec(**worker_exec()), - m_team_shared(0, 0), - m_team_size(1), - m_team_rank(0), - m_league_size(1), - m_league_end(1), - m_league_rank(0) { - m_exec.shared_reset(m_team_shared); -} - -QthreadsTeamPolicyMember::QthreadsTeamPolicyMember( - const QthreadsTeamPolicyMember::TaskTeam &) - : m_exec(**worker_exec()), - m_team_shared(0, 0), - m_team_size(s_number_workers_per_shepherd), - m_team_rank(m_exec.shepherd_worker_rank()), - m_league_size(1), - m_league_end(1), - m_league_rank(0) { - m_exec.shared_reset(m_team_shared); -} - -} // namespace Impl - -} // namespace Kokkos - -#else -void KOKKOS_SRC_QTHREADS_EXEC_PREVENT_LINK_ERROR() {} -#endif // #if defined( KOKKOS_ENABLE_QTHREADS ) diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp deleted file mode 100644 index aa0fd73a4a..0000000000 --- a/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp +++ /dev/null @@ -1,687 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#ifndef KOKKOS_QTHREADSEXEC_HPP -#define KOKKOS_QTHREADSEXEC_HPP - -#include -#if defined(KOKKOS_ENABLE_QTHREADS) - -#include - -//---------------------------------------------------------------------------- - -namespace Kokkos { - -namespace Impl { - -class QthreadsExec; - -typedef void (*QthreadsExecFunctionPointer)(QthreadsExec &, const void *); - -class QthreadsExec { - private: - enum { Inactive = 0, Active = 1 }; - - const QthreadsExec *const *m_worker_base; - const QthreadsExec *const *m_shepherd_base; - - void *m_scratch_alloc; ///< Scratch memory [ reduce, team, shared ] - int m_reduce_end; ///< End of scratch reduction memory - - int m_shepherd_rank; - int m_shepherd_size; - - int m_shepherd_worker_rank; - int m_shepherd_worker_size; - - /* - * m_worker_rank = m_shepherd_rank * m_shepherd_worker_size + - * m_shepherd_worker_rank m_worker_size = m_shepherd_size * - * m_shepherd_worker_size - */ - int m_worker_rank; - int m_worker_size; - - int mutable volatile m_worker_state; - - friend class Kokkos::Qthreads; - - ~QthreadsExec(); - QthreadsExec(const QthreadsExec &); - QthreadsExec &operator=(const QthreadsExec &); - - public: - QthreadsExec(); - - /** Execute the input function on all available Qthreads workers. */ - static void exec_all(Qthreads &, QthreadsExecFunctionPointer, const void *); - - /** Barrier across all workers participating in the 'exec_all'. */ - void exec_all_barrier() const { - const int rev_rank = m_worker_size - (m_worker_rank + 1); - - int n, j; - - for (n = 1; (!(rev_rank & n)) && ((j = rev_rank + n) < m_worker_size); - n <<= 1) { - Impl::spinwait_while_equal(m_worker_base[j]->m_worker_state, - QthreadsExec::Active); - } - - if (rev_rank) { - m_worker_state = QthreadsExec::Inactive; - Impl::spinwait_while_equal(m_worker_state, QthreadsExec::Inactive); - } - - for (n = 1; (!(rev_rank & n)) && ((j = rev_rank + n) < m_worker_size); - n <<= 1) { - m_worker_base[j]->m_worker_state = QthreadsExec::Active; - } - } - - /** Barrier across workers within the shepherd with rank < team_rank. */ - void shepherd_barrier(const int team_size) const { - if (m_shepherd_worker_rank < team_size) { - const int rev_rank = team_size - (m_shepherd_worker_rank + 1); - - int n, j; - - for (n = 1; (!(rev_rank & n)) && ((j = rev_rank + n) < team_size); - n <<= 1) { - Impl::spinwait_while_equal(m_shepherd_base[j]->m_worker_state, - QthreadsExec::Active); - } - - if (rev_rank) { - m_worker_state = QthreadsExec::Inactive; - Impl::spinwait_while_equal(m_worker_state, QthreadsExec::Inactive); - } - - for (n = 1; (!(rev_rank & n)) && ((j = rev_rank + n) < team_size); - n <<= 1) { - m_shepherd_base[j]->m_worker_state = QthreadsExec::Active; - } - } - } - - /** Reduce across all workers participating in the 'exec_all'. */ - template - inline void exec_all_reduce(const FunctorType &func, - const ReducerType &reduce) const { - typedef Kokkos::Impl::if_c::value, - FunctorType, ReducerType> - ReducerConditional; - typedef typename ReducerConditional::type ReducerTypeFwd; - typedef Kokkos::Impl::FunctorValueJoin ValueJoin; - - const int rev_rank = m_worker_size - (m_worker_rank + 1); - - int n, j; - - for (n = 1; (!(rev_rank & n)) && ((j = rev_rank + n) < m_worker_size); - n <<= 1) { - const QthreadsExec &fan = *m_worker_base[j]; - - Impl::spinwait_while_equal(fan.m_worker_state, QthreadsExec::Active); - - ValueJoin::join(ReducerConditional::select(func, reduce), m_scratch_alloc, - fan.m_scratch_alloc); - } - - if (rev_rank) { - m_worker_state = QthreadsExec::Inactive; - Impl::spinwait_while_equal(m_worker_state, QthreadsExec::Inactive); - } - - for (n = 1; (!(rev_rank & n)) && ((j = rev_rank + n) < m_worker_size); - n <<= 1) { - m_worker_base[j]->m_worker_state = QthreadsExec::Active; - } - } - - /** Scan across all workers participating in the 'exec_all'. */ - template - inline void exec_all_scan(const FunctorType &func) const { - typedef Kokkos::Impl::FunctorValueInit ValueInit; - typedef Kokkos::Impl::FunctorValueJoin ValueJoin; - typedef Kokkos::Impl::FunctorValueOps ValueOps; - - const int rev_rank = m_worker_size - (m_worker_rank + 1); - - int n, j; - - for (n = 1; (!(rev_rank & n)) && ((j = rev_rank + n) < m_worker_size); - n <<= 1) { - Impl::spinwait_while_equal(m_worker_base[j]->m_worker_state, - QthreadsExec::Active); - } - - if (rev_rank) { - m_worker_state = QthreadsExec::Inactive; - Impl::spinwait_while_equal(m_worker_state, QthreadsExec::Inactive); - } else { - // Root thread scans across values before releasing threads. - // Worker data is in reverse order, so m_worker_base[0] is the - // highest ranking thread. - - // Copy from lower ranking to higher ranking worker. - for (int i = 1; i < m_worker_size; ++i) { - ValueOps::copy(func, m_worker_base[i - 1]->m_scratch_alloc, - m_worker_base[i]->m_scratch_alloc); - } - - ValueInit::init(func, m_worker_base[m_worker_size - 1]->m_scratch_alloc); - - // Join from lower ranking to higher ranking worker. - // Value at m_worker_base[n-1] is zero so skip adding it to - // m_worker_base[n-2]. - for (int i = m_worker_size - 1; --i > 0;) { - ValueJoin::join(func, m_worker_base[i - 1]->m_scratch_alloc, - m_worker_base[i]->m_scratch_alloc); - } - } - - for (n = 1; (!(rev_rank & n)) && ((j = rev_rank + n) < m_worker_size); - n <<= 1) { - m_worker_base[j]->m_worker_state = QthreadsExec::Active; - } - } - - //---------------------------------------- - - template - inline volatile Type *shepherd_team_scratch_value() const { - return (volatile Type *)(((unsigned char *)m_scratch_alloc) + m_reduce_end); - } - - template - inline void shepherd_broadcast(Type &value, const int team_size, - const int team_rank) const { - if (m_shepherd_base) { - Type *const shared_value = - m_shepherd_base[0]->shepherd_team_scratch_value(); - if (m_shepherd_worker_rank == team_rank) { - *shared_value = value; - } - memory_fence(); - shepherd_barrier(team_size); - value = *shared_value; - } - } - - template - inline Type shepherd_reduce(const int team_size, const Type &value) const { - volatile Type *const shared_value = shepherd_team_scratch_value(); - *shared_value = value; - // *shepherd_team_scratch_value() = value; - - memory_fence(); - - const int rev_rank = team_size - (m_shepherd_worker_rank + 1); - - int n, j; - - for (n = 1; (!(rev_rank & n)) && ((j = rev_rank + n) < team_size); - n <<= 1) { - Impl::spinwait_while_equal(m_shepherd_base[j]->m_worker_state, - QthreadsExec::Active); - } - - if (rev_rank) { - m_worker_state = QthreadsExec::Inactive; - Impl::spinwait_while_equal(m_worker_state, QthreadsExec::Inactive); - } else { - Type &accum = *m_shepherd_base[0]->shepherd_team_scratch_value(); - for (int i = 1; i < n; ++i) { - accum += *m_shepherd_base[i]->shepherd_team_scratch_value(); - } - for (int i = 1; i < n; ++i) { - *m_shepherd_base[i]->shepherd_team_scratch_value() = accum; - } - - memory_fence(); - } - - for (n = 1; (!(rev_rank & n)) && ((j = rev_rank + n) < team_size); - n <<= 1) { - m_shepherd_base[j]->m_worker_state = QthreadsExec::Active; - } - - return *shepherd_team_scratch_value(); - } - - template - inline typename JoinOp::value_type shepherd_reduce( - const int team_size, const typename JoinOp::value_type &value, - const JoinOp &op) const { - typedef typename JoinOp::value_type Type; - - volatile Type *const shared_value = shepherd_team_scratch_value(); - *shared_value = value; - // *shepherd_team_scratch_value() = value; - - memory_fence(); - - const int rev_rank = team_size - (m_shepherd_worker_rank + 1); - - int n, j; - - for (n = 1; (!(rev_rank & n)) && ((j = rev_rank + n) < team_size); - n <<= 1) { - Impl::spinwait_while_equal(m_shepherd_base[j]->m_worker_state, - QthreadsExec::Active); - } - - if (rev_rank) { - m_worker_state = QthreadsExec::Inactive; - Impl::spinwait_while_equal(m_worker_state, QthreadsExec::Inactive); - } else { - volatile Type &accum = - *m_shepherd_base[0]->shepherd_team_scratch_value(); - for (int i = 1; i < team_size; ++i) { - op.join(accum, - *m_shepherd_base[i]->shepherd_team_scratch_value()); - } - for (int i = 1; i < team_size; ++i) { - *m_shepherd_base[i]->shepherd_team_scratch_value() = accum; - } - - memory_fence(); - } - - for (n = 1; (!(rev_rank & n)) && ((j = rev_rank + n) < team_size); - n <<= 1) { - m_shepherd_base[j]->m_worker_state = QthreadsExec::Active; - } - - return *shepherd_team_scratch_value(); - } - - template - inline Type shepherd_scan(const int team_size, const Type &value, - Type *const global_value = 0) const { - *shepherd_team_scratch_value() = value; - - memory_fence(); - - const int rev_rank = team_size - (m_shepherd_worker_rank + 1); - - int n, j; - - for (n = 1; (!(rev_rank & n)) && ((j = rev_rank + n) < team_size); - n <<= 1) { - Impl::spinwait_while_equal(m_shepherd_base[j]->m_worker_state, - QthreadsExec::Active); - } - - if (rev_rank) { - m_worker_state = QthreadsExec::Inactive; - Impl::spinwait_while_equal(m_worker_state, QthreadsExec::Inactive); - } else { - // Root thread scans across values before releasing threads. - // Worker data is in reverse order, so m_shepherd_base[0] is the - // highest ranking thread. - - // Copy from lower ranking to higher ranking worker. - - Type accum = *m_shepherd_base[0]->shepherd_team_scratch_value(); - for (int i = 1; i < team_size; ++i) { - const Type tmp = - *m_shepherd_base[i]->shepherd_team_scratch_value(); - accum += tmp; - *m_shepherd_base[i - 1]->shepherd_team_scratch_value() = tmp; - } - - *m_shepherd_base[team_size - 1]->shepherd_team_scratch_value() = - global_value ? atomic_fetch_add(global_value, accum) : 0; - - // Join from lower ranking to higher ranking worker. - for (int i = team_size; --i;) { - *m_shepherd_base[i - 1]->shepherd_team_scratch_value() += - *m_shepherd_base[i]->shepherd_team_scratch_value(); - } - - memory_fence(); - } - - for (n = 1; (!(rev_rank & n)) && ((j = rev_rank + n) < team_size); - n <<= 1) { - m_shepherd_base[j]->m_worker_state = QthreadsExec::Active; - } - - return *shepherd_team_scratch_value(); - } - - //---------------------------------------- - - static inline int align_alloc(int size) { - enum { ALLOC_GRAIN = 1 << 6 /* power of two, 64bytes */ }; - enum { ALLOC_GRAIN_MASK = ALLOC_GRAIN - 1 }; - return (size + ALLOC_GRAIN_MASK) & ~ALLOC_GRAIN_MASK; - } - - void shared_reset(Qthreads::scratch_memory_space &); - - void *exec_all_reduce_value() const { return m_scratch_alloc; } - - static void *exec_all_reduce_result(); - - static void resize_worker_scratch(const int reduce_size, - const int shared_size); - static void clear_workers(); - - //---------------------------------------- - - inline int worker_rank() const { return m_worker_rank; } - inline int worker_size() const { return m_worker_size; } - inline int shepherd_worker_rank() const { return m_shepherd_worker_rank; } - inline int shepherd_worker_size() const { return m_shepherd_worker_size; } - inline int shepherd_rank() const { return m_shepherd_rank; } - inline int shepherd_size() const { return m_shepherd_size; } - - static int worker_per_shepherd(); -}; - -} // namespace Impl - -} // namespace Kokkos - -//---------------------------------------------------------------------------- - -namespace Kokkos { - -namespace Impl { - -class QthreadsTeamPolicyMember { - private: - typedef Kokkos::Qthreads execution_space; - typedef execution_space::scratch_memory_space scratch_memory_space; - - Impl::QthreadsExec &m_exec; - scratch_memory_space m_team_shared; - const int m_team_size; - const int m_team_rank; - const int m_league_size; - const int m_league_end; - int m_league_rank; - - public: - KOKKOS_INLINE_FUNCTION - const scratch_memory_space &team_shmem() const { return m_team_shared; } - - KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank; } - KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size; } - KOKKOS_INLINE_FUNCTION int team_rank() const { return m_team_rank; } - KOKKOS_INLINE_FUNCTION int team_size() const { return m_team_size; } - - KOKKOS_INLINE_FUNCTION void team_barrier() const -#if !defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) - { - } -#else - { - m_exec.shepherd_barrier(m_team_size); - } -#endif - - template - KOKKOS_INLINE_FUNCTION Type team_broadcast(const Type &value, int rank) const -#if !defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) - { - return Type(); - } -#else - { - return m_exec.template shepherd_broadcast(value, m_team_size, rank); - } -#endif - - template - KOKKOS_INLINE_FUNCTION Type team_reduce(const Type &value) const -#if !defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) - { - return Type(); - } -#else - { - return m_exec.template shepherd_reduce(m_team_size, value); - } -#endif - - template - KOKKOS_INLINE_FUNCTION typename JoinOp::value_type team_reduce( - const typename JoinOp::value_type &value, const JoinOp &op) const -#if !defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) - { - return typename JoinOp::value_type(); - } -#else - { - return m_exec.template shepherd_reduce(m_team_size, value, op); - } -#endif - - /** \brief Intra-team exclusive prefix sum with team_rank() ordering. - * - * The highest rank thread can compute the reduction total as - * reduction_total = dev.team_scan( value ) + value; - */ - template - KOKKOS_INLINE_FUNCTION Type team_scan(const Type &value) const -#if !defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) - { - return Type(); - } -#else - { - return m_exec.template shepherd_scan(m_team_size, value); - } -#endif - - /** \brief Intra-team exclusive prefix sum with team_rank() ordering - * with intra-team non-deterministic ordering accumulation. - * - * The global inter-team accumulation value will, at the end of the league's - * parallel execution, be the scan's total. Parallel execution ordering of - * the league's teams is non-deterministic. As such the base value for each - * team's scan operation is similarly non-deterministic. - */ - template - KOKKOS_INLINE_FUNCTION Type team_scan(const Type &value, - Type *const global_accum) const -#if !defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) - { - return Type(); - } -#else - { - return m_exec.template shepherd_scan(m_team_size, value, - global_accum); - } -#endif - - //---------------------------------------- - // Private driver for task-team parallel. - - struct TaskTeam {}; - - QthreadsTeamPolicyMember(); - explicit QthreadsTeamPolicyMember(const TaskTeam &); - - //---------------------------------------- - // Private for the driver ( for ( member_type i( exec, team ); i; - // i.next_team() ) { ... } - - // Initialize. - template - QthreadsTeamPolicyMember( - Impl::QthreadsExec &exec, - const Kokkos::Impl::TeamPolicyInternal &team) - : m_exec(exec), - m_team_shared(0, 0), - m_team_size(team.m_team_size), - m_team_rank(exec.shepherd_worker_rank()), - m_league_size(team.m_league_size), - m_league_end(team.m_league_size - - team.m_shepherd_iter * - (exec.shepherd_size() - (exec.shepherd_rank() + 1))), - m_league_rank(m_league_end > team.m_shepherd_iter - ? m_league_end - team.m_shepherd_iter - : 0) { - m_exec.shared_reset(m_team_shared); - } - - // Continue. - operator bool() const { return m_league_rank < m_league_end; } - - // Iterate. - void next_team() { - ++m_league_rank; - m_exec.shared_reset(m_team_shared); - } -}; - -template -class TeamPolicyInternal - : public PolicyTraits { - private: - const int m_league_size; - const int m_team_size; - const int m_shepherd_iter; - - public: - //! Tag this class as a kokkos execution policy. - typedef TeamPolicyInternal execution_policy; - typedef Qthreads execution_space; - typedef PolicyTraits traits; - - //---------------------------------------- - - template - inline static int team_size_max(const FunctorType &) { - return Qthreads::instance().shepherd_worker_size(); - } - - template - static int team_size_recommended(const FunctorType &f) { - return team_size_max(f); - } - - template - inline static int team_size_recommended(const FunctorType &f, const int &) { - return team_size_max(f); - } - - //---------------------------------------- - - inline int team_size() const { return m_team_size; } - inline int league_size() const { return m_league_size; } - - // One active team per shepherd. - TeamPolicyInternal(Kokkos::Qthreads &q, const int league_size, - const int team_size, const int /* vector_length */ = 0) - : m_league_size(league_size), - m_team_size(team_size < q.shepherd_worker_size() - ? team_size - : q.shepherd_worker_size()), - m_shepherd_iter((league_size + q.shepherd_size() - 1) / - q.shepherd_size()) {} - - // TODO: Make sure this is correct. - // One active team per shepherd. - TeamPolicyInternal(Kokkos::Qthreads &q, const int league_size, - const Kokkos::AUTO_t & /* team_size_request */ - , - const int /* vector_length */ = 0) - : m_league_size(league_size), - m_team_size(q.shepherd_worker_size()), - m_shepherd_iter((league_size + q.shepherd_size() - 1) / - q.shepherd_size()) {} - - // One active team per shepherd. - TeamPolicyInternal(const int league_size, const int team_size, - const int /* vector_length */ = 0) - : m_league_size(league_size), - m_team_size(team_size < Qthreads::instance().shepherd_worker_size() - ? team_size - : Qthreads::instance().shepherd_worker_size()), - m_shepherd_iter( - (league_size + Qthreads::instance().shepherd_size() - 1) / - Qthreads::instance().shepherd_size()) {} - - // TODO: Make sure this is correct. - // One active team per shepherd. - TeamPolicyInternal(const int league_size, - const Kokkos::AUTO_t & /* team_size_request */ - , - const int /* vector_length */ = 0) - : m_league_size(league_size), - m_team_size(Qthreads::instance().shepherd_worker_size()), - m_shepherd_iter( - (league_size + Qthreads::instance().shepherd_size() - 1) / - Qthreads::instance().shepherd_size()) {} - - // TODO: Doesn't do anything yet. Fix this. - /** \brief set chunk_size to a discrete value*/ - inline TeamPolicyInternal set_chunk_size( - typename traits::index_type chunk_size_) const { - TeamPolicyInternal p = *this; - // p.m_chunk_size = chunk_size_; - return p; - } - - typedef Impl::QthreadsTeamPolicyMember member_type; - - friend class Impl::QthreadsTeamPolicyMember; -}; - -} // namespace Impl - -} // namespace Kokkos - -//---------------------------------------------------------------------------- - -#endif -#endif // #define KOKKOS_QTHREADSEXEC_HPP diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp deleted file mode 100644 index 8611818e27..0000000000 --- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp +++ /dev/null @@ -1,753 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#ifndef KOKKOS_QTHREADS_PARALLEL_HPP -#define KOKKOS_QTHREADS_PARALLEL_HPP - -#include -#if defined(KOKKOS_ENABLE_QTHREADS) - -#include - -#include - -#include - -#include - -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -//---------------------------------------------------------------------------- - -template -class ParallelFor, - Kokkos::Qthreads> { - private: - typedef Kokkos::RangePolicy Policy; - - typedef typename Policy::work_tag WorkTag; - typedef typename Policy::member_type Member; - typedef typename Policy::WorkRange WorkRange; - - const FunctorType m_functor; - const Policy m_policy; - - template - inline static - typename std::enable_if::value>::type - exec_range(const FunctorType& functor, const Member ibeg, - const Member iend) { - for (Member i = ibeg; i < iend; ++i) { - functor(i); - } - } - - template - inline static - typename std::enable_if::value>::type - exec_range(const FunctorType& functor, const Member ibeg, - const Member iend) { - const TagType t{}; - for (Member i = ibeg; i < iend; ++i) { - functor(t, i); - } - } - - // Function is called once by every concurrent thread. - static void exec(QthreadsExec& exec, const void* arg) { - const ParallelFor& self = *((const ParallelFor*)arg); - - const WorkRange range(self.m_policy, exec.worker_rank(), - exec.worker_size()); - - ParallelFor::template exec_range(self.m_functor, range.begin(), - range.end()); - - // All threads wait for completion. - exec.exec_all_barrier(); - } - - public: - inline void execute() const { - Impl::QthreadsExec::exec_all(Qthreads::instance(), &ParallelFor::exec, - this); - } - - ParallelFor(const FunctorType& arg_functor, const Policy& arg_policy) - : m_functor(arg_functor), m_policy(arg_policy) {} -}; - -//---------------------------------------------------------------------------- - -template -class ParallelReduce, ReducerType, - Kokkos::Qthreads> { - private: - typedef Kokkos::RangePolicy Policy; - - typedef typename Policy::work_tag WorkTag; - typedef typename Policy::WorkRange WorkRange; - typedef typename Policy::member_type Member; - - typedef Kokkos::Impl::if_c::value, - FunctorType, ReducerType> - ReducerConditional; - typedef typename ReducerConditional::type ReducerTypeFwd; - typedef - typename Kokkos::Impl::if_c::value, - WorkTag, void>::type WorkTagFwd; - - // Static Assert WorkTag void if ReducerType not InvalidType - - typedef Kokkos::Impl::FunctorValueTraits - ValueTraits; - typedef Kokkos::Impl::FunctorValueInit ValueInit; - - typedef typename ValueTraits::pointer_type pointer_type; - typedef typename ValueTraits::reference_type reference_type; - - const FunctorType m_functor; - const Policy m_policy; - const ReducerType m_reducer; - const pointer_type m_result_ptr; - - template - inline static - typename std::enable_if::value>::type - exec_range(const FunctorType& functor, const Member ibeg, - const Member iend, reference_type update) { - for (Member i = ibeg; i < iend; ++i) { - functor(i, update); - } - } - - template - inline static - typename std::enable_if::value>::type - exec_range(const FunctorType& functor, const Member ibeg, - const Member iend, reference_type update) { - const TagType t{}; - for (Member i = ibeg; i < iend; ++i) { - functor(t, i, update); - } - } - - static void exec(QthreadsExec& exec, const void* arg) { - const ParallelReduce& self = *((const ParallelReduce*)arg); - - const WorkRange range(self.m_policy, exec.worker_rank(), - exec.worker_size()); - - ParallelReduce::template exec_range( - self.m_functor, range.begin(), range.end(), - ValueInit::init( - ReducerConditional::select(self.m_functor, self.m_reducer), - exec.exec_all_reduce_value())); - - exec.template exec_all_reduce( - self.m_functor, self.m_reducer); - } - - public: - inline void execute() const { - QthreadsExec::resize_worker_scratch( - ValueTraits::value_size( - ReducerConditional::select(m_functor, m_reducer)), - 0); - Impl::QthreadsExec::exec_all(Qthreads::instance(), &ParallelReduce::exec, - this); - - const pointer_type data = - (pointer_type)QthreadsExec::exec_all_reduce_result(); - - Kokkos::Impl::FunctorFinal::final( - ReducerConditional::select(m_functor, m_reducer), data); - - if (m_result_ptr) { - const unsigned n = ValueTraits::value_count( - ReducerConditional::select(m_functor, m_reducer)); - for (unsigned i = 0; i < n; ++i) { - m_result_ptr[i] = data[i]; - } - } - } - - template - ParallelReduce( - const FunctorType& arg_functor, const Policy& arg_policy, - const ViewType& arg_result_view, - typename std::enable_if::value && - !Kokkos::is_reducer_type::value, - void*>::type = NULL) - : m_functor(arg_functor), - m_policy(arg_policy), - m_reducer(InvalidType()), - m_result_ptr(arg_result_view.data()) {} - - ParallelReduce(const FunctorType& arg_functor, Policy arg_policy, - const ReducerType& reducer) - : m_functor(arg_functor), - m_policy(arg_policy), - m_reducer(reducer), - m_result_ptr(reducer.result_view().data()) {} -}; - -//---------------------------------------------------------------------------- - -template -class ParallelFor, Kokkos::Qthreads> { - private: - typedef Kokkos::Impl::TeamPolicyInternal - Policy; - typedef typename Policy::member_type Member; - typedef typename Policy::work_tag WorkTag; - - const FunctorType m_functor; - const Policy m_policy; - - template - inline static - typename std::enable_if::value>::type - exec_team(const FunctorType& functor, Member member) { - while (member) { - functor(member); - member.team_barrier(); - member.next_team(); - } - } - - template - inline static - typename std::enable_if::value>::type - exec_team(const FunctorType& functor, Member member) { - const TagType t{}; - while (member) { - functor(t, member); - member.team_barrier(); - member.next_team(); - } - } - - static void exec(QthreadsExec& exec, const void* arg) { - const ParallelFor& self = *((const ParallelFor*)arg); - - ParallelFor::template exec_team(self.m_functor, - Member(exec, self.m_policy)); - - exec.exec_all_barrier(); - } - - public: - inline void execute() const { - QthreadsExec::resize_worker_scratch( - /* reduction memory */ 0, - /* team shared memory */ FunctorTeamShmemSize::value( - m_functor, m_policy.team_size())); - Impl::QthreadsExec::exec_all(Qthreads::instance(), &ParallelFor::exec, - this); - } - - ParallelFor(const FunctorType& arg_functor, const Policy& arg_policy) - : m_functor(arg_functor), m_policy(arg_policy) {} -}; - -//---------------------------------------------------------------------------- - -template -class ParallelReduce, ReducerType, - Kokkos::Qthreads> { - private: - typedef Kokkos::Impl::TeamPolicyInternal - Policy; - - typedef typename Policy::work_tag WorkTag; - typedef typename Policy::member_type Member; - - typedef Kokkos::Impl::if_c::value, - FunctorType, ReducerType> - ReducerConditional; - typedef typename ReducerConditional::type ReducerTypeFwd; - typedef - typename Kokkos::Impl::if_c::value, - WorkTag, void>::type WorkTagFwd; - - typedef Kokkos::Impl::FunctorValueTraits - ValueTraits; - typedef Kokkos::Impl::FunctorValueInit ValueInit; - - typedef typename ValueTraits::pointer_type pointer_type; - typedef typename ValueTraits::reference_type reference_type; - - const FunctorType m_functor; - const Policy m_policy; - const ReducerType m_reducer; - const pointer_type m_result_ptr; - - template - inline static - typename std::enable_if::value>::type - exec_team(const FunctorType& functor, Member member, - reference_type update) { - while (member) { - functor(member, update); - member.team_barrier(); - member.next_team(); - } - } - - template - inline static - typename std::enable_if::value>::type - exec_team(const FunctorType& functor, Member member, - reference_type update) { - const TagType t{}; - while (member) { - functor(t, member, update); - member.team_barrier(); - member.next_team(); - } - } - - static void exec(QthreadsExec& exec, const void* arg) { - const ParallelReduce& self = *((const ParallelReduce*)arg); - - ParallelReduce::template exec_team( - self.m_functor, Member(exec, self.m_policy), - ValueInit::init( - ReducerConditional::select(self.m_functor, self.m_reducer), - exec.exec_all_reduce_value())); - - exec.template exec_all_reduce( - self.m_functor, self.m_reducer); - } - - public: - inline void execute() const { - QthreadsExec::resize_worker_scratch( - /* reduction memory */ ValueTraits::value_size( - ReducerConditional::select(m_functor, m_reducer)), - /* team shared memory */ FunctorTeamShmemSize::value( - m_functor, m_policy.team_size())); - - Impl::QthreadsExec::exec_all(Qthreads::instance(), &ParallelReduce::exec, - this); - - const pointer_type data = - (pointer_type)QthreadsExec::exec_all_reduce_result(); - - Kokkos::Impl::FunctorFinal::final( - ReducerConditional::select(m_functor, m_reducer), data); - - if (m_result_ptr) { - const unsigned n = ValueTraits::value_count( - ReducerConditional::select(m_functor, m_reducer)); - for (unsigned i = 0; i < n; ++i) { - m_result_ptr[i] = data[i]; - } - } - } - - template - ParallelReduce( - const FunctorType& arg_functor, const Policy& arg_policy, - const ViewType& arg_result, - typename std::enable_if::value && - !Kokkos::is_reducer_type::value, - void*>::type = NULL) - : m_functor(arg_functor), - m_policy(arg_policy), - m_reducer(InvalidType()), - m_result_ptr(arg_result.ptr_on_device()) {} - - inline ParallelReduce(const FunctorType& arg_functor, Policy arg_policy, - const ReducerType& reducer) - : m_functor(arg_functor), - m_policy(arg_policy), - m_reducer(reducer), - m_result_ptr(reducer.result_view().data()) {} -}; - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -template -class ParallelScan, - Kokkos::Qthreads> { - private: - typedef Kokkos::RangePolicy Policy; - - typedef typename Policy::work_tag WorkTag; - typedef typename Policy::WorkRange WorkRange; - typedef typename Policy::member_type Member; - - typedef Kokkos::Impl::FunctorValueTraits ValueTraits; - typedef Kokkos::Impl::FunctorValueInit ValueInit; - - typedef typename ValueTraits::pointer_type pointer_type; - typedef typename ValueTraits::reference_type reference_type; - - const FunctorType m_functor; - const Policy m_policy; - - template - inline static - typename std::enable_if::value>::type - exec_range(const FunctorType& functor, const Member ibeg, - const Member iend, reference_type update, const bool final) { - for (Member i = ibeg; i < iend; ++i) { - functor(i, update, final); - } - } - - template - inline static - typename std::enable_if::value>::type - exec_range(const FunctorType& functor, const Member ibeg, - const Member iend, reference_type update, const bool final) { - const TagType t{}; - for (Member i = ibeg; i < iend; ++i) { - functor(t, i, update, final); - } - } - - static void exec(QthreadsExec& exec, const void* arg) { - const ParallelScan& self = *((const ParallelScan*)arg); - - const WorkRange range(self.m_policy, exec.worker_rank(), - exec.worker_size()); - - // Initialize thread-local value - reference_type update = - ValueInit::init(self.m_functor, exec.exec_all_reduce_value()); - - ParallelScan::template exec_range(self.m_functor, range.begin(), - range.end(), update, false); - - exec.template exec_all_scan( - self.m_functor); - - ParallelScan::template exec_range(self.m_functor, range.begin(), - range.end(), update, true); - - exec.exec_all_barrier(); - } - - public: - inline void execute() const { - QthreadsExec::resize_worker_scratch(ValueTraits::value_size(m_functor), 0); - Impl::QthreadsExec::exec_all(Qthreads::instance(), &ParallelScan::exec, - this); - } - - ParallelScan(const FunctorType& arg_functor, const Policy& arg_policy) - : m_functor(arg_functor), m_policy(arg_policy) {} -}; - -} // namespace Impl - -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { - -template -KOKKOS_INLINE_FUNCTION - Impl::TeamThreadRangeBoundariesStruct - TeamThreadRange(const Impl::QthreadsTeamPolicyMember& thread, - const iType& count) { - return Impl::TeamThreadRangeBoundariesStruct( - thread, count); -} - -template -KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct< - typename std::common_type::type, - Impl::QthreadsTeamPolicyMember> -TeamThreadRange(const Impl::QthreadsTeamPolicyMember& thread, - const iType1& begin, const iType2& end) { - typedef typename std::common_type::type iType; - return Impl::TeamThreadRangeBoundariesStruct( - thread, iType(begin), iType(end)); -} - -template -KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct< - iType, Impl::QthreadsTeamPolicyMember> -ThreadVectorRange(const Impl::QthreadsTeamPolicyMember& thread, - const iType& count) { - return Impl::ThreadVectorRangeBoundariesStruct< - iType, Impl::QthreadsTeamPolicyMember>(thread, count); -} - -template -KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct< - iType, Impl::QthreadsTeamPolicyMember> -ThreadVectorRange(const Impl::QthreadsTeamPolicyMember& thread, - const iType& arg_begin, const iType& arg_end) { - return Impl::ThreadVectorRangeBoundariesStruct< - iType, Impl::QthreadsTeamPolicyMember>(thread, arg_begin, arg_end); -} - -KOKKOS_INLINE_FUNCTION -Impl::ThreadSingleStruct PerTeam( - const Impl::QthreadsTeamPolicyMember& thread) { - return Impl::ThreadSingleStruct(thread); -} - -KOKKOS_INLINE_FUNCTION -Impl::VectorSingleStruct PerThread( - const Impl::QthreadsTeamPolicyMember& thread) { - return Impl::VectorSingleStruct(thread); -} - -/** \brief Inter-thread parallel_for. Executes lambda(iType i) for each - * i=0..N-1. - * - * The range i=0..N-1 is mapped to all threads of the the calling thread team. - * This functionality requires C++11 support.*/ -template -KOKKOS_INLINE_FUNCTION void parallel_for( - const Impl::TeamThreadRangeBoundariesStruct< - iType, Impl::QthreadsTeamPolicyMember>& loop_boundaries, - const Lambda& lambda) { - for (iType i = loop_boundaries.start; i < loop_boundaries.end; - i += loop_boundaries.increment) - lambda(i); -} - -/** \brief Inter-thread vector parallel_reduce. Executes lambda(iType i, - * ValueType & val) for each i=0..N-1. - * - * The range i=0..N-1 is mapped to all threads of the the calling thread team - * and a summation of val is performed and put into result. This functionality - * requires C++11 support.*/ -template -KOKKOS_INLINE_FUNCTION void parallel_reduce( - const Impl::TeamThreadRangeBoundariesStruct< - iType, Impl::QthreadsTeamPolicyMember>& loop_boundaries, - const Lambda& lambda, ValueType& result) { - result = ValueType(); - - for (iType i = loop_boundaries.start; i < loop_boundaries.end; - i += loop_boundaries.increment) { - ValueType tmp = ValueType(); - lambda(i, tmp); - result += tmp; - } - - result = - loop_boundaries.thread.team_reduce(result, Impl::JoinAdd()); -} - -/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, - * ValueType & val) for each i=0..N-1. - * - * The range i=0..N-1 is mapped to all vector lanes of the the calling thread - * and a reduction of val is performed using JoinType(ValueType& val, const - * ValueType& update) and put into init_result. The input value of init_result - * is used as initializer for temporary variables of ValueType. Therefore the - * input value should be the neutral element with respect to the join operation - * (e.g. '0 for +-' or '1 for *'). This functionality requires C++11 support.*/ -template -KOKKOS_INLINE_FUNCTION void parallel_reduce( - const Impl::TeamThreadRangeBoundariesStruct< - iType, Impl::QthreadsTeamPolicyMember>& loop_boundaries, - const Lambda& lambda, const JoinType& join, ValueType& init_result) { - ValueType result = init_result; - - for (iType i = loop_boundaries.start; i < loop_boundaries.end; - i += loop_boundaries.increment) { - ValueType tmp = ValueType(); - lambda(i, tmp); - join(result, tmp); - } - - init_result = loop_boundaries.thread.team_reduce( - result, Impl::JoinLambdaAdapter(join)); -} - -/** \brief Intra-thread vector parallel_for. Executes lambda(iType i) for each - * i=0..N-1. - * - * The range i=0..N-1 is mapped to all vector lanes of the the calling thread. - * This functionality requires C++11 support.*/ -template -KOKKOS_INLINE_FUNCTION void parallel_for( - const Impl::ThreadVectorRangeBoundariesStruct< - iType, Impl::QthreadsTeamPolicyMember>& loop_boundaries, - const Lambda& lambda) { -#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP -#pragma ivdep -#endif - for (iType i = loop_boundaries.start; i < loop_boundaries.end; - i += loop_boundaries.increment) - lambda(i); -} - -/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, - * ValueType & val) for each i=0..N-1. - * - * The range i=0..N-1 is mapped to all vector lanes of the the calling thread - * and a summation of val is performed and put into result. This functionality - * requires C++11 support.*/ -template -KOKKOS_INLINE_FUNCTION void parallel_reduce( - const Impl::ThreadVectorRangeBoundariesStruct< - iType, Impl::QthreadsTeamPolicyMember>& loop_boundaries, - const Lambda& lambda, ValueType& result) { - result = ValueType(); -#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP -#pragma ivdep -#endif - for (iType i = loop_boundaries.start; i < loop_boundaries.end; - i += loop_boundaries.increment) { - ValueType tmp = ValueType(); - lambda(i, tmp); - result += tmp; - } -} - -/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, - * ValueType & val) for each i=0..N-1. - * - * The range i=0..N-1 is mapped to all vector lanes of the the calling thread - * and a reduction of val is performed using JoinType(ValueType& val, const - * ValueType& update) and put into init_result. The input value of init_result - * is used as initializer for temporary variables of ValueType. Therefore the - * input value should be the neutral element with respect to the join operation - * (e.g. '0 for +-' or '1 for *'). This functionality requires C++11 support.*/ -template -KOKKOS_INLINE_FUNCTION void parallel_reduce( - const Impl::ThreadVectorRangeBoundariesStruct< - iType, Impl::QthreadsTeamPolicyMember>& loop_boundaries, - const Lambda& lambda, const JoinType& join, ValueType& init_result) { - ValueType result = init_result; -#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP -#pragma ivdep -#endif - for (iType i = loop_boundaries.start; i < loop_boundaries.end; - i += loop_boundaries.increment) { - ValueType tmp = ValueType(); - lambda(i, tmp); - join(result, tmp); - } - init_result = result; -} - -/** \brief Intra-thread vector parallel exclusive prefix sum. Executes - * lambda(iType i, ValueType & val, bool final) for each i=0..N-1. - * - * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan - * operation is performed. Depending on the target execution space the operator - * might be called twice: once with final=false and once with final=true. When - * final==true val contains the prefix sum value. The contribution of this "i" - * needs to be added to val no matter whether final==true or not. In a serial - * execution (i.e. team_size==1) the operator is only called once with - * final==true. Scan_val will be set to the final sum value over all vector - * lanes. This functionality requires C++11 support.*/ -template -KOKKOS_INLINE_FUNCTION void parallel_scan( - const Impl::ThreadVectorRangeBoundariesStruct< - iType, Impl::QthreadsTeamPolicyMember>& loop_boundaries, - const FunctorType& lambda) { - typedef Kokkos::Impl::FunctorValueTraits ValueTraits; - typedef typename ValueTraits::value_type value_type; - - value_type scan_val = value_type(); - -#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP -#pragma ivdep -#endif - for (iType i = loop_boundaries.start; i < loop_boundaries.end; - i += loop_boundaries.increment) { - lambda(i, scan_val, true); - } -} - -template -KOKKOS_INLINE_FUNCTION void single( - const Impl::VectorSingleStruct& - single_struct, - const FunctorType& lambda) { - lambda(); -} - -template -KOKKOS_INLINE_FUNCTION void single( - const Impl::ThreadSingleStruct& - single_struct, - const FunctorType& lambda) { - if (single_struct.team_member.team_rank() == 0) lambda(); -} - -template -KOKKOS_INLINE_FUNCTION void single( - const Impl::VectorSingleStruct& - single_struct, - const FunctorType& lambda, ValueType& val) { - lambda(val); -} - -template -KOKKOS_INLINE_FUNCTION void single( - const Impl::ThreadSingleStruct& - single_struct, - const FunctorType& lambda, ValueType& val) { - if (single_struct.team_member.team_rank() == 0) { - lambda(val); - } - single_struct.team_member.team_broadcast(val, 0); -} - -} // namespace Kokkos - -#endif -#endif /* #define KOKKOS_QTHREADS_PARALLEL_HPP */ diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.cpp b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.cpp deleted file mode 100644 index b3a903494a..0000000000 --- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.cpp +++ /dev/null @@ -1,308 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include -#if defined(KOKKOS_ENABLE_QTHREADS) && defined(KOKKOS_ENABLE_TASKPOLICY) - -#include -#include - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -template class TaskQueue; - -//---------------------------------------------------------------------------- - -TaskExec::TaskExec() - : m_self_exec(0), - m_team_exec(0), - m_sync_mask(0), - m_sync_value(0), - m_sync_step(0), - m_group_rank(0), - m_team_rank(0), - m_team_size(1) {} - -TaskExec::TaskExec(Kokkos::Impl::QthreadsExec &arg_exec, - int const arg_team_size) - : m_self_exec(&arg_exec), - m_team_exec(arg_exec.pool_rev(arg_exec.pool_rank_rev() / arg_team_size)), - m_sync_mask(0), - m_sync_value(0), - m_sync_step(0), - m_group_rank(arg_exec.pool_rank_rev() / arg_team_size), - m_team_rank(arg_exec.pool_rank_rev() % arg_team_size), - m_team_size(arg_team_size) { - // This team spans - // m_self_exec->pool_rev( team_size * group_rank ) - // m_self_exec->pool_rev( team_size * ( group_rank + 1 ) - 1 ) - - int64_t volatile *const sync = (int64_t *)m_self_exec->scratch_reduce(); - - sync[0] = int64_t(0); - sync[1] = int64_t(0); - - for (int i = 0; i < m_team_size; ++i) { - m_sync_value |= int64_t(1) << (8 * i); - m_sync_mask |= int64_t(3) << (8 * i); - } - - Kokkos::memory_fence(); -} - -#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) - -void TaskExec::team_barrier() const { - if (1 < m_team_size) { - if (m_team_exec->scratch_reduce_size() < int(2 * sizeof(int64_t))) { - Kokkos::abort("TaskQueue scratch_reduce memory too small"); - } - - // Use team shared memory to synchronize. - // Alternate memory locations between barriers to avoid a sequence - // of barriers overtaking one another. - - int64_t volatile *const sync = - ((int64_t *)m_team_exec->scratch_reduce()) + (m_sync_step & 0x01); - - // This team member sets one byte within the sync variable - int8_t volatile *const sync_self = ((int8_t *)sync) + m_team_rank; - -#if 0 -fprintf( stdout, - "barrier group(%d) member(%d) step(%d) wait(%lx) : before(%lx)\n", - m_group_rank, - m_team_rank, - m_sync_step, - m_sync_value, - *sync - ); -fflush(stdout); -#endif - - *sync_self = int8_t(m_sync_value & 0x03); // signal arrival - - while (m_sync_value != *sync) - ; // wait for team to arrive - -#if 0 -fprintf( stdout, - "barrier group(%d) member(%d) step(%d) wait(%lx) : after(%lx)\n", - m_group_rank, - m_team_rank, - m_sync_step, - m_sync_value, - *sync - ); -fflush(stdout); -#endif - - ++m_sync_step; - - if (0 == (0x01 & m_sync_step)) { // Every other step - m_sync_value ^= m_sync_mask; - if (1000 < m_sync_step) m_sync_step = 0; - } - } -} - -#endif - -//---------------------------------------------------------------------------- - -void TaskQueueSpecialization::execute( - TaskQueue *const queue) { - using execution_space = Kokkos::Qthreads; - using queue_type = TaskQueue; - using task_root_type = TaskBase; - using PoolExec = Kokkos::Impl::QthreadsExec; - using Member = TaskExec; - - task_root_type *const end = (task_root_type *)task_root_type::EndTag; - - // Required: team_size <= 8 - - const int team_size = PoolExec::pool_size(2); // Threads per core - // const int team_size = PoolExec::pool_size(1); // Threads per NUMA - - if (8 < team_size) { - Kokkos::abort("TaskQueue unsupported team size"); - } - -#pragma omp parallel - { - PoolExec &self = *PoolExec::get_thread_omp(); - - Member single_exec; - Member team_exec(self, team_size); - - // Team shared memory - task_root_type *volatile *const task_shared = - (task_root_type **)team_exec.m_team_exec->scratch_thread(); - -// Barrier across entire Qthreads thread pool to insure initialization -#pragma omp barrier - - // Loop until all queues are empty and no tasks in flight - - do { - // Each team lead attempts to acquire either a thread team task - // or collection of single thread tasks for the team. - - if (0 == team_exec.team_rank()) { - task_root_type *tmp = - 0 < *((volatile int *)&queue->m_ready_count) ? end : 0; - - // Loop by priority and then type - for (int i = 0; i < queue_type::NumQueue && end == tmp; ++i) { - for (int j = 0; j < 2 && end == tmp; ++j) { - tmp = queue_type::pop_task(&queue->m_ready[i][j]); - } - } - - *task_shared = tmp; - - // Fence to be sure shared_task_array is stored - Kokkos::memory_fence(); - } - - // Whole team waits for every team member to reach this statement - team_exec.team_barrier(); - - Kokkos::memory_fence(); - - task_root_type *const task = *task_shared; - -#if 0 -fprintf( stdout, - "\nexecute group(%d) member(%d) task_shared(0x%lx) task(0x%lx)\n", - team_exec.m_group_rank, - team_exec.m_team_rank, - uintptr_t(task_shared), - uintptr_t(task) - ); -fflush(stdout); -#endif - - if (0 == task) break; // 0 == m_ready_count - - if (end == task) { - team_exec.team_barrier(); - } else if (task_root_type::TaskTeam == task->m_task_type) { - // Thread Team Task - (*task->m_apply)(task, &team_exec); - - // The m_apply function performs a barrier - - if (0 == team_exec.team_rank()) { - // team member #0 completes the task, which may delete the task - queue->complete(task); - } - } else { - // Single Thread Task - - if (0 == team_exec.team_rank()) { - (*task->m_apply)(task, &single_exec); - - queue->complete(task); - } - - // All team members wait for whole team to reach this statement. - // Not necessary to complete the task. - // Is necessary to prevent task_shared from being updated - // before it is read by all threads. - team_exec.team_barrier(); - } - } while (1); - } - // END #pragma omp parallel -} - -void TaskQueueSpecialization:: - iff_single_thread_recursive_execute( - TaskQueue *const queue) { - using execution_space = Kokkos::Qthreads; - using queue_type = TaskQueue; - using task_root_type = TaskBase; - using Member = TaskExec; - - if (1 == omp_get_num_threads()) { - task_root_type *const end = (task_root_type *)task_root_type::EndTag; - - Member single_exec; - - task_root_type *task = end; - - do { - task = end; - - // Loop by priority and then type - for (int i = 0; i < queue_type::NumQueue && end == task; ++i) { - for (int j = 0; j < 2 && end == task; ++j) { - task = queue_type::pop_task(&queue->m_ready[i][j]); - } - } - - if (end == task) break; - - (*task->m_apply)(task, &single_exec); - - queue->complete(task); - - } while (1); - } -} - -} // namespace Impl -} // namespace Kokkos - -//---------------------------------------------------------------------------- -#else -void KOKKOS_SRC_QTHREADS_TASK_PREVENT_LINK_ERROR() {} -#endif /* #if defined( KOKKOS_ENABLE_QTHREADS ) && defined( \ - KOKKOS_ENABLE_TASKPOLICY ) */ diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.hpp deleted file mode 100644 index 1b2c3d3855..0000000000 --- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.hpp +++ /dev/null @@ -1,149 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#ifndef KOKKOS_IMPL_QTHREADS_TASK_HPP -#define KOKKOS_IMPL_QTHREADS_TASK_HPP - -#include -#if defined(KOKKOS_ENABLE_QTHREADS) && defined(KOKKOS_ENABLE_TASKPOLICY) - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -template <> -class TaskQueueSpecialization { - public: - using execution_space = Kokkos::Qthreads; - using queue_type = Kokkos::Impl::TaskQueue; - using task_base_type = Kokkos::Impl::TaskBase; - - // Must specify memory space - using memory_space = Kokkos::HostSpace; - - static void iff_single_thread_recursive_execute(queue_type* const); - - // Must provide task queue execution function - static void execute(queue_type* const); - - // Must provide mechanism to set function pointer in - // execution space from the host process. - template - static void proc_set_apply(task_base_type::function_type* ptr) { - using TaskType = TaskBase; - *ptr = TaskType::apply; - } -}; - -extern template class TaskQueue; - -//---------------------------------------------------------------------------- - -template <> -class TaskExec { - private: - TaskExec(TaskExec&&) = delete; - TaskExec(TaskExec const&) = delete; - TaskExec& operator=(TaskExec&&) = delete; - TaskExec& operator=(TaskExec const&) = delete; - - using PoolExec = Kokkos::Impl::QthreadsExec; - - friend class Kokkos::Impl::TaskQueue; - friend class Kokkos::Impl::TaskQueueSpecialization; - - PoolExec* const m_self_exec; ///< This thread's thread pool data structure - PoolExec* const m_team_exec; ///< Team thread's thread pool data structure - int64_t m_sync_mask; - int64_t mutable m_sync_value; - int mutable m_sync_step; - int m_group_rank; ///< Which "team" subset of thread pool - int m_team_rank; ///< Which thread within a team - int m_team_size; - - TaskExec(); - TaskExec(PoolExec& arg_exec, int arg_team_size); - - public: -#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) - void* team_shared() const { - return m_team_exec ? m_team_exec->scratch_thread() : (void*)0; - } - - int team_shared_size() const { - return m_team_exec ? m_team_exec->scratch_thread_size() : 0; - } - - /**\brief Whole team enters this function call - * before any teeam member returns from - * this function call. - */ - void team_barrier() const; -#else - KOKKOS_INLINE_FUNCTION void team_barrier() const {} - KOKKOS_INLINE_FUNCTION void* team_shared() const { return 0; } - KOKKOS_INLINE_FUNCTION int team_shared_size() const { return 0; } -#endif - - KOKKOS_INLINE_FUNCTION - int team_rank() const { return m_team_rank; } - - KOKKOS_INLINE_FUNCTION - int team_size() const { return m_team_size; } -}; - -} // namespace Impl -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -#endif /* #if defined( KOKKOS_ENABLE_TASKPOLICY ) */ -#endif /* #ifndef KOKKOS_IMPL_QTHREADS_TASK_HPP */ diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.cpp.old b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.cpp.old deleted file mode 100644 index a59afb2881..0000000000 --- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.cpp.old +++ /dev/null @@ -1,493 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 2.0 -// Copyright (2014) Sandia Corporation -// -// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -// Experimental unified task-data parallel manycore LDRD. - - -#include -#if defined( KOKKOS_ENABLE_QTHREADS ) - -#include - -#include -#include - -#include -#include -#include -#include - -#include -#include - -#if defined( KOKKOS_ENABLE_TASKDAG ) - -namespace Kokkos { -namespace Experimental { -namespace Impl { - -typedef TaskMember< Kokkos::Qthreads , void , void > Task ; - -namespace { - -inline -unsigned padded_sizeof_derived( unsigned sizeof_derived ) -{ - return sizeof_derived + - ( sizeof_derived % sizeof(Task*) ? sizeof(Task*) - sizeof_derived % sizeof(Task*) : 0 ); -} - -// int lock_alloc_dealloc = 0 ; - -} // namespace - -void Task::deallocate( void * ptr ) -{ - // Counting on 'free' thread safety so lock/unlock not required. - // However, isolate calls here to mitigate future need to introduce lock/unlock. - - // lock - - // while ( ! Kokkos::atomic_compare_exchange_strong( & lock_alloc_dealloc , 0 , 1 ) ); - - free( ptr ); - - // unlock - - // Kokkos::atomic_compare_exchange_strong( & lock_alloc_dealloc , 1 , 0 ); -} - -void * Task::allocate( const unsigned arg_sizeof_derived - , const unsigned arg_dependence_capacity ) -{ - // Counting on 'malloc' thread safety so lock/unlock not required. - // However, isolate calls here to mitigate future need to introduce lock/unlock. - - // lock - - // while ( ! Kokkos::atomic_compare_exchange_strong( & lock_alloc_dealloc , 0 , 1 ) ); - - void * const ptr = malloc( padded_sizeof_derived( arg_sizeof_derived ) + arg_dependence_capacity * sizeof(Task*) ); - - // unlock - - // Kokkos::atomic_compare_exchange_strong( & lock_alloc_dealloc , 1 , 0 ); - - return ptr ; -} - -Task::~TaskMember() -{ - -} - - -Task::TaskMember( const function_verify_type arg_verify - , const function_dealloc_type arg_dealloc - , const function_single_type arg_apply_single - , const function_team_type arg_apply_team - , volatile int & arg_active_count - , const unsigned arg_sizeof_derived - , const unsigned arg_dependence_capacity - ) - : m_dealloc( arg_dealloc ) - , m_verify( arg_verify ) - , m_apply_single( arg_apply_single ) - , m_apply_team( arg_apply_team ) - , m_active_count( & arg_active_count ) - , m_qfeb(0) - , m_dep( (Task **)( ((unsigned char *) this) + padded_sizeof_derived( arg_sizeof_derived ) ) ) - , m_dep_capacity( arg_dependence_capacity ) - , m_dep_size( 0 ) - , m_ref_count( 0 ) - , m_state( Kokkos::Experimental::TASK_STATE_CONSTRUCTING ) -{ - qthread_empty( & m_qfeb ); // Set to full when complete - for ( unsigned i = 0 ; i < arg_dependence_capacity ; ++i ) m_dep[i] = 0 ; -} - -Task::TaskMember( const function_dealloc_type arg_dealloc - , const function_single_type arg_apply_single - , const function_team_type arg_apply_team - , volatile int & arg_active_count - , const unsigned arg_sizeof_derived - , const unsigned arg_dependence_capacity - ) - : m_dealloc( arg_dealloc ) - , m_verify( & Task::verify_type ) - , m_apply_single( arg_apply_single ) - , m_apply_team( arg_apply_team ) - , m_active_count( & arg_active_count ) - , m_qfeb(0) - , m_dep( (Task **)( ((unsigned char *) this) + padded_sizeof_derived( arg_sizeof_derived ) ) ) - , m_dep_capacity( arg_dependence_capacity ) - , m_dep_size( 0 ) - , m_ref_count( 0 ) - , m_state( Kokkos::Experimental::TASK_STATE_CONSTRUCTING ) -{ - qthread_empty( & m_qfeb ); // Set to full when complete - for ( unsigned i = 0 ; i < arg_dependence_capacity ; ++i ) m_dep[i] = 0 ; -} - -//---------------------------------------------------------------------------- - -void Task::throw_error_add_dependence() const -{ - std::cerr << "TaskMember< Qthreads >::add_dependence ERROR" - << " state(" << m_state << ")" - << " dep_size(" << m_dep_size << ")" - << std::endl ; - throw std::runtime_error("TaskMember< Qthreads >::add_dependence ERROR"); -} - -void Task::throw_error_verify_type() -{ - throw std::runtime_error("TaskMember< Qthreads >::verify_type ERROR"); -} - -//---------------------------------------------------------------------------- - -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) -void Task::assign( Task ** const lhs , Task * rhs , const bool no_throw ) -{ - static const char msg_error_header[] = "Kokkos::Impl::TaskManager::assign ERROR" ; - static const char msg_error_count[] = ": negative reference count" ; - static const char msg_error_complete[] = ": destroy task that is not complete" ; - static const char msg_error_dependences[] = ": destroy task that has dependences" ; - static const char msg_error_exception[] = ": caught internal exception" ; - - if ( rhs ) { Kokkos::atomic_increment( &(*rhs).m_ref_count ); } - - Task * const lhs_val = Kokkos::atomic_exchange( lhs , rhs ); - - if ( lhs_val ) { - - const int count = Kokkos::atomic_fetch_add( & (*lhs_val).m_ref_count , -1 ); - - const char * msg_error = 0 ; - - try { - - if ( 1 == count ) { - - // Reference count at zero, delete it - - // Should only be deallocating a completed task - if ( (*lhs_val).m_state == Kokkos::Experimental::TASK_STATE_COMPLETE ) { - - // A completed task should not have dependences... - for ( int i = 0 ; i < (*lhs_val).m_dep_size && 0 == msg_error ; ++i ) { - if ( (*lhs_val).m_dep[i] ) msg_error = msg_error_dependences ; - } - } - else { - msg_error = msg_error_complete ; - } - - if ( 0 == msg_error ) { - // Get deletion function and apply it - const Task::function_dealloc_type d = (*lhs_val).m_dealloc ; - - (*d)( lhs_val ); - } - } - else if ( count <= 0 ) { - msg_error = msg_error_count ; - } - } - catch( ... ) { - if ( 0 == msg_error ) msg_error = msg_error_exception ; - } - - if ( 0 != msg_error ) { - if ( no_throw ) { - std::cerr << msg_error_header << msg_error << std::endl ; - std::cerr.flush(); - } - else { - std::string msg(msg_error_header); - msg.append(msg_error); - throw std::runtime_error( msg ); - } - } - } -} -#endif - - -//---------------------------------------------------------------------------- - -void Task::closeout() -{ - enum { RESPAWN = int( Kokkos::Experimental::TASK_STATE_WAITING ) | - int( Kokkos::Experimental::TASK_STATE_EXECUTING ) }; - -#if 0 -fprintf( stdout - , "worker(%d.%d) task 0x%.12lx %s\n" - , qthread_shep() - , qthread_worker_local(NULL) - , reinterpret_cast(this) - , ( m_state == RESPAWN ? "respawn" : "complete" ) - ); -fflush(stdout); -#endif - - // When dependent tasks run there would be a race - // condition between destroying this task and - // querying the active count pointer from this task. - int volatile * const active_count = m_active_count ; - - if ( m_state == RESPAWN ) { - // Task requests respawn, set state to waiting and reschedule the task - m_state = Kokkos::Experimental::TASK_STATE_WAITING ; - schedule(); - } - else { - - // Task did not respawn, is complete - m_state = Kokkos::Experimental::TASK_STATE_COMPLETE ; - - // Release dependences before allowing dependent tasks to run. - // Otherwise there is a thread race condition for removing dependences. - for ( int i = 0 ; i < m_dep_size ; ++i ) { - assign( & m_dep[i] , 0 ); - } - - // Set Qthreads FEB to full so that dependent tasks are allowed to execute. - // This 'task' may be deleted immediately following this function call. - qthread_fill( & m_qfeb ); - - // The dependent task could now complete and destroy 'this' task - // before the call to 'qthread_fill' returns. Therefore, for - // thread safety assume that 'this' task has now been destroyed. - } - - // Decrement active task count before returning. - Kokkos::atomic_decrement( active_count ); -} - -aligned_t Task::qthread_func( void * arg ) -{ - Task * const task = reinterpret_cast< Task * >(arg); - - // First member of the team change state to executing. - // Use compare-exchange to avoid race condition with a respawn. - Kokkos::atomic_compare_exchange_strong( & task->m_state - , int(Kokkos::Experimental::TASK_STATE_WAITING) - , int(Kokkos::Experimental::TASK_STATE_EXECUTING) - ); - - if ( task->m_apply_team && ! task->m_apply_single ) { - Kokkos::Impl::QthreadsTeamPolicyMember::TaskTeam task_team_tag ; - - // Initialize team size and rank with shephered info - Kokkos::Impl::QthreadsTeamPolicyMember member( task_team_tag ); - - (*task->m_apply_team)( task , member ); - -#if 0 -fprintf( stdout - , "worker(%d.%d) task 0x%.12lx executed by member(%d:%d)\n" - , qthread_shep() - , qthread_worker_local(NULL) - , reinterpret_cast(task) - , member.team_rank() - , member.team_size() - ); -fflush(stdout); -#endif - - member.team_barrier(); - if ( member.team_rank() == 0 ) task->closeout(); - member.team_barrier(); - } - else if ( task->m_apply_team && task->m_apply_single == reinterpret_cast(1) ) { - // Team hard-wired to one, no cloning - Kokkos::Impl::QthreadsTeamPolicyMember member ; - (*task->m_apply_team)( task , member ); - task->closeout(); - } - else { - (*task->m_apply_single)( task ); - task->closeout(); - } - -#if 0 -fprintf( stdout - , "worker(%d.%d) task 0x%.12lx return\n" - , qthread_shep() - , qthread_worker_local(NULL) - , reinterpret_cast(task) - ); -fflush(stdout); -#endif - - return 0 ; -} - -void Task::respawn() -{ - // Change state from pure executing to ( waiting | executing ) - // to avoid confusion with simply waiting. - Kokkos::atomic_compare_exchange_strong( & m_state - , int(Kokkos::Experimental::TASK_STATE_EXECUTING) - , int(Kokkos::Experimental::TASK_STATE_WAITING | - Kokkos::Experimental::TASK_STATE_EXECUTING) - ); -} - -void Task::schedule() -{ - // Is waiting for execution - - // Increment active task count before spawning. - Kokkos::atomic_increment( m_active_count ); - - // spawn in Qthreads. must malloc the precondition array and give to Qthreads. - // Qthreads will eventually free this allocation so memory will not be leaked. - - // concern with thread safety of malloc, does this need to be guarded? - aligned_t ** qprecon = (aligned_t **) malloc( ( m_dep_size + 1 ) * sizeof(aligned_t *) ); - - qprecon[0] = reinterpret_cast( uintptr_t(m_dep_size) ); - - for ( int i = 0 ; i < m_dep_size ; ++i ) { - qprecon[i+1] = & m_dep[i]->m_qfeb ; // Qthreads precondition flag - } - - if ( m_apply_team && ! m_apply_single ) { - // If more than one shepherd spawn on a shepherd other than this shepherd - const int num_shepherd = qthread_num_shepherds(); - const int num_worker_per_shepherd = qthread_num_workers_local(NO_SHEPHERD); - const int this_shepherd = qthread_shep(); - - int spawn_shepherd = ( this_shepherd + 1 ) % num_shepherd ; - -#if 0 -fprintf( stdout - , "worker(%d.%d) task 0x%.12lx spawning on shepherd(%d) clone(%d)\n" - , qthread_shep() - , qthread_worker_local(NULL) - , reinterpret_cast(this) - , spawn_shepherd - , num_worker_per_shepherd - 1 - ); -fflush(stdout); -#endif - - qthread_spawn_cloneable - ( & Task::qthread_func - , this - , 0 - , NULL - , m_dep_size , qprecon /* dependences */ - , spawn_shepherd - , unsigned( QTHREAD_SPAWN_SIMPLE | QTHREAD_SPAWN_LOCAL_PRIORITY ) - , num_worker_per_shepherd - 1 - ); - } - else { - qthread_spawn( & Task::qthread_func /* function */ - , this /* function argument */ - , 0 - , NULL - , m_dep_size , qprecon /* dependences */ - , NO_SHEPHERD - , QTHREAD_SPAWN_SIMPLE /* allows optimization for non-blocking task */ - ); - } -} - -} // namespace Impl -} // namespace Experimental -} // namespace Kokkos - -namespace Kokkos { -namespace Experimental { - -TaskPolicy< Kokkos::Qthreads >:: -TaskPolicy - ( const unsigned /* arg_task_max_count */ - , const unsigned /* arg_task_max_size */ - , const unsigned arg_task_default_dependence_capacity - , const unsigned arg_task_team_size - ) - : m_default_dependence_capacity( arg_task_default_dependence_capacity ) - , m_team_size( arg_task_team_size != 0 ? arg_task_team_size : unsigned(qthread_num_workers_local(NO_SHEPHERD)) ) - , m_active_count_root(0) - , m_active_count( m_active_count_root ) -{ - const unsigned num_worker_per_shepherd = unsigned( qthread_num_workers_local(NO_SHEPHERD) ); - - if ( m_team_size != 1 && m_team_size != num_worker_per_shepherd ) { - std::ostringstream msg ; - msg << "Kokkos::Experimental::TaskPolicy< Kokkos::Qthreads >( " - << "default_depedence = " << arg_task_default_dependence_capacity - << " , team_size = " << arg_task_team_size - << " ) ERROR, valid team_size arguments are { (omitted) , 1 , " << num_worker_per_shepherd << " }" ; - Kokkos::Impl::throw_runtime_exception(msg.str()); - } -} - -TaskPolicy< Kokkos::Qthreads >::member_type & -TaskPolicy< Kokkos::Qthreads >::member_single() -{ - static member_type s ; - return s ; -} - -void wait( Kokkos::Experimental::TaskPolicy< Kokkos::Qthreads > & policy ) -{ - volatile int * const active_task_count = & policy.m_active_count ; - while ( *active_task_count ) qthread_yield(); -} - -} // namespace Experimental -} // namespace Kokkos - -#else -void KOKKOS_CORE_SRC_QTHREADS_KOKKOS_QTHREADS_TASKPOLICY_PREVENT_LINK_ERROR() {} -#endif // #if defined( KOKKOS_ENABLE_TASKDAG ) -#endif // #if defined( KOKKOS_ENABLE_QTHREADS ) - diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.hpp.old b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.hpp.old deleted file mode 100644 index adb6859763..0000000000 --- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.hpp.old +++ /dev/null @@ -1,666 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 2.0 -// Copyright (2014) Sandia Corporation -// -// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -// Experimental unified task-data parallel manycore LDRD - -#ifndef KOKKOS_QTHREADS_TASKSCHEDULER_HPP -#define KOKKOS_QTHREADS_TASKSCHEDULER_HPP - -#include -#if defined( KOKKOS_ENABLE_TASKDAG ) - -#include -#include -#include - -//---------------------------------------------------------------------------- -// Defines to enable experimental Qthreads functionality - -#define QTHREAD_LOCAL_PRIORITY -#define CLONED_TASKS - -#include - -#undef QTHREAD_LOCAL_PRIORITY -#undef CLONED_TASKS - -//---------------------------------------------------------------------------- - -#include -#include -#include - -#include - - -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Experimental { -namespace Impl { - -template<> -class TaskMember< Kokkos::Qthreads , void , void > -{ -public: - - typedef TaskMember * (* function_verify_type) ( TaskMember * ); - typedef void (* function_single_type) ( TaskMember * ); - typedef void (* function_team_type) ( TaskMember * , Kokkos::Impl::QthreadsTeamPolicyMember & ); - typedef void (* function_dealloc_type)( TaskMember * ); - -private: - - const function_dealloc_type m_dealloc ; ///< Deallocation - const function_verify_type m_verify ; ///< Result type verification - const function_single_type m_apply_single ; ///< Apply function - const function_team_type m_apply_team ; ///< Apply function - int volatile * const m_active_count ; ///< Count of active tasks on this policy - aligned_t m_qfeb ; ///< Qthreads full/empty bit - TaskMember ** const m_dep ; ///< Dependences - const int m_dep_capacity ; ///< Capacity of dependences - int m_dep_size ; ///< Actual count of dependences - int m_ref_count ; ///< Reference count - int m_state ; ///< State of the task - - TaskMember() /* = delete */ ; - TaskMember( const TaskMember & ) /* = delete */ ; - TaskMember & operator = ( const TaskMember & ) /* = delete */ ; - - static aligned_t qthread_func( void * arg ); - - static void * allocate( const unsigned arg_sizeof_derived , const unsigned arg_dependence_capacity ); - static void deallocate( void * ); - - void throw_error_add_dependence() const ; - static void throw_error_verify_type(); - - template < class DerivedTaskType > - static - void deallocate( TaskMember * t ) - { - DerivedTaskType * ptr = static_cast< DerivedTaskType * >(t); - ptr->~DerivedTaskType(); - deallocate( (void *) ptr ); - } - - void schedule(); - void closeout(); - -protected : - - ~TaskMember(); - - // Used by TaskMember< Qthreads , ResultType , void > - TaskMember( const function_verify_type arg_verify - , const function_dealloc_type arg_dealloc - , const function_single_type arg_apply_single - , const function_team_type arg_apply_team - , volatile int & arg_active_count - , const unsigned arg_sizeof_derived - , const unsigned arg_dependence_capacity - ); - - // Used for TaskMember< Qthreads , void , void > - TaskMember( const function_dealloc_type arg_dealloc - , const function_single_type arg_apply_single - , const function_team_type arg_apply_team - , volatile int & arg_active_count - , const unsigned arg_sizeof_derived - , const unsigned arg_dependence_capacity - ); - -public: - - template< typename ResultType > - KOKKOS_FUNCTION static - TaskMember * verify_type( TaskMember * t ) - { - enum { check_type = ! std::is_same< ResultType , void >::value }; - - if ( check_type && t != 0 ) { - - // Verify that t->m_verify is this function - const function_verify_type self = & TaskMember::template verify_type< ResultType > ; - - if ( t->m_verify != self ) { - t = 0 ; -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - throw_error_verify_type(); -#endif - } - } - return t ; - } - - //---------------------------------------- - /* Inheritence Requirements on task types: - * typedef FunctorType::value_type value_type ; - * class DerivedTaskType - * : public TaskMember< Qthreads , value_type , FunctorType > - * { ... }; - * class TaskMember< Qthreads , value_type , FunctorType > - * : public TaskMember< Qthreads , value_type , void > - * , public Functor - * { ... }; - * If value_type != void - * class TaskMember< Qthreads , value_type , void > - * : public TaskMember< Qthreads , void , void > - * - * Allocate space for DerivedTaskType followed by TaskMember*[ dependence_capacity ] - * - */ - - /** \brief Allocate and construct a single-thread task */ - template< class DerivedTaskType > - static - TaskMember * create_single( const typename DerivedTaskType::functor_type & arg_functor - , volatile int & arg_active_count - , const unsigned arg_dependence_capacity ) - { - typedef typename DerivedTaskType::functor_type functor_type ; - typedef typename functor_type::value_type value_type ; - - DerivedTaskType * const task = - new( allocate( sizeof(DerivedTaskType) , arg_dependence_capacity ) ) - DerivedTaskType( & TaskMember::template deallocate< DerivedTaskType > - , & TaskMember::template apply_single< functor_type , value_type > - , 0 - , arg_active_count - , sizeof(DerivedTaskType) - , arg_dependence_capacity - , arg_functor ); - - return static_cast< TaskMember * >( task ); - } - - /** \brief Allocate and construct a team-thread task */ - template< class DerivedTaskType > - static - TaskMember * create_team( const typename DerivedTaskType::functor_type & arg_functor - , volatile int & arg_active_count - , const unsigned arg_dependence_capacity - , const bool arg_is_team ) - { - typedef typename DerivedTaskType::functor_type functor_type ; - typedef typename functor_type::value_type value_type ; - - const function_single_type flag = reinterpret_cast( arg_is_team ? 0 : 1 ); - - DerivedTaskType * const task = - new( allocate( sizeof(DerivedTaskType) , arg_dependence_capacity ) ) - DerivedTaskType( & TaskMember::template deallocate< DerivedTaskType > - , flag - , & TaskMember::template apply_team< functor_type , value_type > - , arg_active_count - , sizeof(DerivedTaskType) - , arg_dependence_capacity - , arg_functor ); - - return static_cast< TaskMember * >( task ); - } - - void respawn(); - void spawn() - { - m_state = Kokkos::Experimental::TASK_STATE_WAITING ; - schedule(); - } - - //---------------------------------------- - - typedef FutureValueTypeIsVoidError get_result_type ; - - KOKKOS_INLINE_FUNCTION - get_result_type get() const { return get_result_type() ; } - - KOKKOS_INLINE_FUNCTION - Kokkos::Experimental::TaskState get_state() const { return Kokkos::Experimental::TaskState( m_state ); } - - //---------------------------------------- - -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - static - void assign( TaskMember ** const lhs , TaskMember * const rhs , const bool no_throw = false ); -#else - KOKKOS_INLINE_FUNCTION static - void assign( TaskMember ** const lhs , TaskMember * const rhs , const bool no_throw = false ) {} -#endif - - KOKKOS_INLINE_FUNCTION - TaskMember * get_dependence( int i ) const - { return ( Kokkos::Experimental::TASK_STATE_EXECUTING == m_state && 0 <= i && i < m_dep_size ) ? m_dep[i] : (TaskMember*) 0 ; } - - KOKKOS_INLINE_FUNCTION - int get_dependence() const - { return m_dep_size ; } - - KOKKOS_INLINE_FUNCTION - void clear_dependence() - { - for ( int i = 0 ; i < m_dep_size ; ++i ) assign( m_dep + i , 0 ); - m_dep_size = 0 ; - } - - KOKKOS_INLINE_FUNCTION - void add_dependence( TaskMember * before ) - { - if ( ( Kokkos::Experimental::TASK_STATE_CONSTRUCTING == m_state || - Kokkos::Experimental::TASK_STATE_EXECUTING == m_state ) && - m_dep_size < m_dep_capacity ) { - assign( m_dep + m_dep_size , before ); - ++m_dep_size ; - } - else { - throw_error_add_dependence(); - } - } - - //---------------------------------------- - - template< class FunctorType , class ResultType > - KOKKOS_INLINE_FUNCTION static - void apply_single( typename std::enable_if< ! std::is_same< ResultType , void >::value , TaskMember * >::type t ) - { - typedef TaskMember< Kokkos::Qthreads , ResultType , FunctorType > derived_type ; - - // TaskMember< Kokkos::Qthreads , ResultType , FunctorType > - // : public TaskMember< Kokkos::Qthreads , ResultType , void > - // , public FunctorType - // { ... }; - - derived_type & m = * static_cast< derived_type * >( t ); - - Kokkos::Impl::FunctorApply< FunctorType , void , ResultType & >::apply( (FunctorType &) m , & m.m_result ); - } - - template< class FunctorType , class ResultType > - KOKKOS_INLINE_FUNCTION static - void apply_single( typename std::enable_if< std::is_same< ResultType , void >::value , TaskMember * >::type t ) - { - typedef TaskMember< Kokkos::Qthreads , ResultType , FunctorType > derived_type ; - - // TaskMember< Kokkos::Qthreads , ResultType , FunctorType > - // : public TaskMember< Kokkos::Qthreads , ResultType , void > - // , public FunctorType - // { ... }; - - derived_type & m = * static_cast< derived_type * >( t ); - - Kokkos::Impl::FunctorApply< FunctorType , void , void >::apply( (FunctorType &) m ); - } - - //---------------------------------------- - - template< class FunctorType , class ResultType > - KOKKOS_INLINE_FUNCTION static - void apply_team( typename std::enable_if< ! std::is_same< ResultType , void >::value , TaskMember * >::type t - , Kokkos::Impl::QthreadsTeamPolicyMember & member ) - { - typedef TaskMember< Kokkos::Qthreads , ResultType , FunctorType > derived_type ; - - derived_type & m = * static_cast< derived_type * >( t ); - - m.FunctorType::apply( member , m.m_result ); - } - - template< class FunctorType , class ResultType > - KOKKOS_INLINE_FUNCTION static - void apply_team( typename std::enable_if< std::is_same< ResultType , void >::value , TaskMember * >::type t - , Kokkos::Impl::QthreadsTeamPolicyMember & member ) - { - typedef TaskMember< Kokkos::Qthreads , ResultType , FunctorType > derived_type ; - - derived_type & m = * static_cast< derived_type * >( t ); - - m.FunctorType::apply( member ); - } -}; - -//---------------------------------------------------------------------------- -/** \brief Base class for tasks with a result value in the Qthreads execution space. - * - * The FunctorType must be void because this class is accessed by the - * Future class for the task and result value. - * - * Must be derived from TaskMember 'root class' so the Future class - * can correctly static_cast from the 'root class' to this class. - */ -template < class ResultType > -class TaskMember< Kokkos::Qthreads , ResultType , void > - : public TaskMember< Kokkos::Qthreads , void , void > -{ -public: - - ResultType m_result ; - - typedef const ResultType & get_result_type ; - - KOKKOS_INLINE_FUNCTION - get_result_type get() const { return m_result ; } - -protected: - - typedef TaskMember< Kokkos::Qthreads , void , void > task_root_type ; - typedef task_root_type::function_dealloc_type function_dealloc_type ; - typedef task_root_type::function_single_type function_single_type ; - typedef task_root_type::function_team_type function_team_type ; - - inline - TaskMember( const function_dealloc_type arg_dealloc - , const function_single_type arg_apply_single - , const function_team_type arg_apply_team - , volatile int & arg_active_count - , const unsigned arg_sizeof_derived - , const unsigned arg_dependence_capacity - ) - : task_root_type( & task_root_type::template verify_type< ResultType > - , arg_dealloc - , arg_apply_single - , arg_apply_team - , arg_active_count - , arg_sizeof_derived - , arg_dependence_capacity ) - , m_result() - {} -}; - -template< class ResultType , class FunctorType > -class TaskMember< Kokkos::Qthreads , ResultType , FunctorType > - : public TaskMember< Kokkos::Qthreads , ResultType , void > - , public FunctorType -{ -public: - - typedef FunctorType functor_type ; - - typedef TaskMember< Kokkos::Qthreads , void , void > task_root_type ; - typedef TaskMember< Kokkos::Qthreads , ResultType , void > task_base_type ; - typedef task_root_type::function_dealloc_type function_dealloc_type ; - typedef task_root_type::function_single_type function_single_type ; - typedef task_root_type::function_team_type function_team_type ; - - inline - TaskMember( const function_dealloc_type arg_dealloc - , const function_single_type arg_apply_single - , const function_team_type arg_apply_team - , volatile int & arg_active_count - , const unsigned arg_sizeof_derived - , const unsigned arg_dependence_capacity - , const functor_type & arg_functor - ) - : task_base_type( arg_dealloc - , arg_apply_single - , arg_apply_team - , arg_active_count - , arg_sizeof_derived - , arg_dependence_capacity ) - , functor_type( arg_functor ) - {} -}; - -} /* namespace Impl */ -} /* namespace Experimental */ -} /* namespace Kokkos */ - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Experimental { - -void wait( TaskPolicy< Kokkos::Qthreads > & ); - -template<> -class TaskPolicy< Kokkos::Qthreads > -{ -public: - - typedef Kokkos::Qthreads execution_space ; - typedef TaskPolicy execution_policy ; - typedef Kokkos::Impl::QthreadsTeamPolicyMember member_type ; - -private: - - typedef Impl::TaskMember< execution_space , void , void > task_root_type ; - - template< class FunctorType > - static inline - const task_root_type * get_task_root( const FunctorType * f ) - { - typedef Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType > task_type ; - return static_cast< const task_root_type * >( static_cast< const task_type * >(f) ); - } - - template< class FunctorType > - static inline - task_root_type * get_task_root( FunctorType * f ) - { - typedef Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType > task_type ; - return static_cast< task_root_type * >( static_cast< task_type * >(f) ); - } - - unsigned m_default_dependence_capacity ; - unsigned m_team_size ; - volatile int m_active_count_root ; - volatile int & m_active_count ; - -public: - - TaskPolicy - ( const unsigned arg_task_max_count - , const unsigned arg_task_max_size - , const unsigned arg_task_default_dependence_capacity = 4 - , const unsigned arg_task_team_size = 0 /* choose default */ - ); - - KOKKOS_FUNCTION TaskPolicy() = default ; - KOKKOS_FUNCTION TaskPolicy( TaskPolicy && rhs ) = default ; - KOKKOS_FUNCTION TaskPolicy( const TaskPolicy & rhs ) = default ; - KOKKOS_FUNCTION TaskPolicy & operator = ( TaskPolicy && rhs ) = default ; - KOKKOS_FUNCTION TaskPolicy & operator = ( const TaskPolicy & rhs ) = default ; - - //---------------------------------------- - - KOKKOS_INLINE_FUNCTION - int allocated_task_count() const { return m_active_count ; } - - template< class ValueType > - const Future< ValueType , execution_space > & - spawn( const Future< ValueType , execution_space > & f - , const bool priority = false ) const - { -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - f.m_task->spawn(); -#endif - return f ; - } - - // Create single-thread task - - template< class FunctorType > - KOKKOS_INLINE_FUNCTION - Future< typename FunctorType::value_type , execution_space > - task_create( const FunctorType & functor - , const unsigned dependence_capacity = ~0u ) const - { - typedef typename FunctorType::value_type value_type ; - typedef Impl::TaskMember< execution_space , value_type , FunctorType > task_type ; - return Future< value_type , execution_space >( -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - task_root_type::create_single< task_type > - ( functor - , m_active_count - , ( ~0u == dependence_capacity ? m_default_dependence_capacity : dependence_capacity ) - ) -#endif - ); - } - - template< class FunctorType > - Future< typename FunctorType::value_type , execution_space > - proc_create( const FunctorType & functor - , const unsigned dependence_capacity = ~0u ) const - { return task_create( functor , dependence_capacity ); } - - // Create thread-team task - - template< class FunctorType > - KOKKOS_INLINE_FUNCTION - Future< typename FunctorType::value_type , execution_space > - task_create_team( const FunctorType & functor - , const unsigned dependence_capacity = ~0u ) const - { - typedef typename FunctorType::value_type value_type ; - typedef Impl::TaskMember< execution_space , value_type , FunctorType > task_type ; - - return Future< value_type , execution_space >( -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - task_root_type::create_team< task_type > - ( functor - , m_active_count - , ( ~0u == dependence_capacity ? m_default_dependence_capacity : dependence_capacity ) - , 1 < m_team_size - ) -#endif - ); - } - - template< class FunctorType > - KOKKOS_INLINE_FUNCTION - Future< typename FunctorType::value_type , execution_space > - proc_create_team( const FunctorType & functor - , const unsigned dependence_capacity = ~0u ) const - { return task_create_team( functor , dependence_capacity ); } - - // Add dependence - template< class A1 , class A2 , class A3 , class A4 > - void add_dependence( const Future & after - , const Future & before - , typename std::enable_if - < std::is_same< typename Future::execution_space , execution_space >::value - && - std::is_same< typename Future::execution_space , execution_space >::value - >::type * = 0 - ) - { -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - after.m_task->add_dependence( before.m_task ); -#endif - } - - //---------------------------------------- - // Functions for an executing task functor to query dependences, - // set new dependences, and respawn itself. - - template< class FunctorType > - Future< void , execution_space > - get_dependence( const FunctorType * task_functor , int i ) const - { - return Future( -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - get_task_root(task_functor)->get_dependence(i) -#endif - ); - } - - template< class FunctorType > - int get_dependence( const FunctorType * task_functor ) const -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - { return get_task_root(task_functor)->get_dependence(); } -#else - { return 0 ; } -#endif - - template< class FunctorType > - void clear_dependence( FunctorType * task_functor ) const - { -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - get_task_root(task_functor)->clear_dependence(); -#endif - } - - template< class FunctorType , class A3 , class A4 > - void add_dependence( FunctorType * task_functor - , const Future & before - , typename std::enable_if - < std::is_same< typename Future::execution_space , execution_space >::value - >::type * = 0 - ) - { -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - get_task_root(task_functor)->add_dependence( before.m_task ); -#endif - } - - template< class FunctorType > - void respawn( FunctorType * task_functor - , const bool priority = false ) const - { -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - get_task_root(task_functor)->respawn(); -#endif - } - - template< class FunctorType > - void respawn_needing_memory( FunctorType * task_functor ) const - { -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - get_task_root(task_functor)->respawn(); -#endif - } - - static member_type & member_single(); - - friend void wait( TaskPolicy< Kokkos::Qthreads > & ); -}; - -} /* namespace Experimental */ -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ -#endif /* #define KOKKOS_QTHREADS_TASK_HPP */ - diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue.hpp deleted file mode 100644 index b9b6dd86e4..0000000000 --- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue.hpp +++ /dev/null @@ -1,321 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#ifndef KOKKOS_QTHREADS_TASKQUEUE_HPP -#define KOKKOS_QTHREADS_TASKQUEUE_HPP - -#include -#if defined(KOKKOS_ENABLE_QTHREADS) && defined(KOKKOS_ENABLE_TASKPOLICY) - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -/** \brief Manage task allocation, deallocation, and scheduling. - * - * Task execution is handled here directly for the Qthread implementation. - */ -template <> -class TaskQueue { - private: - using execution_space = Kokkos::Qthread; - using memory_space = Kokkos::HostSpace using device_type = - Kokkos::Device; - using memory_pool = Kokkos::MemoryPool; - using task_root_type = Kokkos::Impl::TaskBase; - - friend class Kokkos::TaskScheduler; - - struct Destroy { - TaskQueue* m_queue; - void destroy_shared_allocation(); - }; - - //---------------------------------------- - - enum : int { - TASK_STATE_NULL = 0, ///< Does not exist - TASK_STATE_CONSTRUCTING = 1, ///< Is under construction - TASK_STATE_WAITING = 2, ///< Is waiting for execution - TASK_STATE_EXECUTING = 4, ///< Is executing - TASK_STATE_RESPAWN = 8, ///< Requested respawn - TASK_STATE_COMPLETE = 16 ///< Execution is complete - }; - - // Queue is organized as [ priority ][ type ] - - memory_pool m_memory; - unsigned m_team_size; // Number of threads in a team - long m_accum_alloc; // Accumulated number of allocations - int m_count_alloc; // Current number of allocations - int m_max_alloc; // Maximum number of allocations - int m_ready_count; // Number of ready or executing - - //---------------------------------------- - - ~TaskQueue(); - TaskQueue() = delete; - TaskQueue(TaskQueue&&) = delete; - TaskQueue(TaskQueue const&) = delete; - TaskQueue& operator=(TaskQueue&&) = delete; - TaskQueue& operator=(TaskQueue const&) = delete; - - TaskQueue(const memory_space& arg_space, - unsigned const arg_memory_pool_capacity, - unsigned const arg_memory_pool_superblock_capacity_log2); - - // Schedule a task - // Precondition: - // task is not executing - // task->m_next is the dependence or zero - // Postcondition: - // task->m_next is linked list membership - KOKKOS_FUNCTION - void schedule(task_root_type* const); - - // Reschedule a task - // Precondition: - // task is in Executing state - // task->m_next == LockTag - // Postcondition: - // task is in Executing-Respawn state - // task->m_next == 0 (no dependence) - KOKKOS_FUNCTION - void reschedule(task_root_type*); - - // Complete a task - // Precondition: - // task is not executing - // task->m_next == LockTag => task is complete - // task->m_next != LockTag => task is respawn - // Postcondition: - // task->m_wait == LockTag => task is complete - // task->m_wait != LockTag => task is waiting - KOKKOS_FUNCTION - void complete(task_root_type*); - - public: - // If and only if the execution space is a single thread - // then execute ready tasks. - KOKKOS_INLINE_FUNCTION - void iff_single_thread_recursive_execute() { -#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) - specialization::iff_single_thread_recursive_execute(this); -#endif - } - - void execute() { specialization::execute(this); } - - template - void proc_set_apply(typename task_root_type::function_type* ptr) { - specialization::template proc_set_apply(ptr); - } - - // Assign task pointer with reference counting of assigned tasks - template - KOKKOS_FUNCTION static void assign( - TaskBase** const lhs, - TaskBase* const rhs) { - using task_lhs = TaskBase; -#if 0 - { - printf( "assign( 0x%lx { 0x%lx %d %d }, 0x%lx { 0x%lx %d %d } )\n", - uintptr_t( lhs ? *lhs : 0 ), - uintptr_t( lhs && *lhs ? (*lhs)->m_next : 0 ), - int( lhs && *lhs ? (*lhs)->m_task_type : 0 ), - int( lhs && *lhs ? (*lhs)->m_ref_count : 0 ), - uintptr_t(rhs), - uintptr_t( rhs ? rhs->m_next : 0 ), - int( rhs ? rhs->m_task_type : 0 ), - int( rhs ? rhs->m_ref_count : 0 ) - ); - fflush( stdout ); - } -#endif - - if (*lhs) { - const int count = Kokkos::atomic_fetch_add(&((*lhs)->m_ref_count), -1); - - if ((1 == count) && ((*lhs)->m_state == TASK_STATE_COMPLETE)) { - // Reference count is zero and task is complete, deallocate. - (*lhs)->m_queue->deallocate(*lhs, (*lhs)->m_alloc_size); - } else if (count <= 1) { - Kokkos::abort( - "TaskScheduler task has negative reference count or is incomplete"); - } - - // GEM: Should I check that there are no dependences here? Can the state - // be set to complete while there are still dependences? - } - - if (rhs) { - Kokkos::atomic_fetch_add(&(rhs->m_ref_count), 1); - } - - // Force write of *lhs - - *static_cast(lhs) = rhs; - - Kokkos::memory_fence(); - } - - KOKKOS_FUNCTION - size_t allocate_block_size(size_t n); ///< Actual block size allocated - - KOKKOS_FUNCTION - void* allocate(size_t n); ///< Allocate from the memory pool - - KOKKOS_FUNCTION - void deallocate(void* p, size_t n); ///< Deallocate to the memory pool -}; - -} /* namespace Impl */ -} /* namespace Kokkos */ - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -template <> -class TaskBase { - public: - enum : int16_t { - TaskTeam = TaskBase::TaskTeam, - TaskSingle = TaskBase::TaskSingle, - Aggregate = TaskBase::Aggregate - }; - - enum : uintptr_t { - LockTag = TaskBase::LockTag, - EndTag = TaskBase::EndTag - }; - - using execution_space = Kokkos::Qthread; - using queue_type = TaskQueue; - - template - friend class Kokkos::TaskScheduler; - - typedef void (*function_type)(TaskBase*, void*); - - // sizeof(TaskBase) == 48 - - function_type m_apply; ///< Apply function pointer - queue_type* m_queue; ///< Queue in which this task resides - TaskBase* m_dep; ///< Dependence - int32_t m_ref_count; ///< Reference count - int32_t m_alloc_size; ///< Allocation size - int32_t m_dep_count; ///< Aggregate's number of dependences - int16_t m_task_type; ///< Type of task - int16_t m_priority; ///< Priority of runnable task - aligned_t m_qfeb; ///< Qthread full/empty bit - int m_state; ///< State of the task - - TaskBase(TaskBase&&) = delete; - TaskBase(const TaskBase&) = delete; - TaskBase& operator=(TaskBase&&) = delete; - TaskBase& operator=(const TaskBase&) = delete; - - KOKKOS_INLINE_FUNCTION ~TaskBase() = default; - - KOKKOS_INLINE_FUNCTION - constexpr TaskBase() noexcept - : m_apply(0), - m_queue(0), - m_dep(0), - m_ref_count(0), - m_alloc_size(0), - m_dep_count(0), - m_task_type(TaskSingle), - m_priority(1 /* TaskRegularPriority */), - m_qfeb(0), - m_state(queue_type::TASK_STATE_CONSTRUCTING) { - qthread_empty(&m_qfeb); // Set to full when complete - } - - //---------------------------------------- - - static aligned_t qthread_func(void* arg); - - KOKKOS_INLINE_FUNCTION - TaskBase** aggregate_dependences() { - return reinterpret_cast(this + 1); - } - - KOKKOS_INLINE_FUNCTION - void requested_respawn() { return m_state == queue_type::TASK_STATE_RESPAWN; } - - KOKKOS_INLINE_FUNCTION - void add_dependence(TaskBase* dep) { - // Assign dependence to m_dep. It will be processed in the subsequent - // call to schedule. Error if the dependence is reset. - if (0 != Kokkos::atomic_exchange(&m_dep, dep)) { - Kokkos::abort("TaskScheduler ERROR: resetting task dependence"); - } - - if (0 != dep) { - // The future may be destroyed upon returning from this call - // so increment reference count to track this assignment. - Kokkos::atomic_fetch_add(&(dep->m_ref_count), 1); - } - } - - using get_return_type = void; - - KOKKOS_INLINE_FUNCTION - get_return_type get() const {} -}; - -} /* namespace Impl */ -} /* namespace Kokkos */ - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -#endif /* #if defined( KOKKOS_ENABLE_TASKPOLICY ) */ -#endif // KOKKOS_QTHREADS_TASKQUEUE_HPP diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue_impl.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue_impl.hpp deleted file mode 100644 index 7a91103ae7..0000000000 --- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue_impl.hpp +++ /dev/null @@ -1,398 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#ifndef KOKKOS_QTHREADS_TASKQUEUE_IMPL_HPP -#define KOKKOS_QTHREADS_TASKQUEUE_IMPL_HPP - -#include -#if defined(KOKKOS_ENABLE_QTHREADS) && defined(KOKKOS_ENABLE_TASKPOLICY) - -namespace Kokkos { -namespace Impl { - -//---------------------------------------------------------------------------- - -template -void TaskQueue::Destroy::destroy_shared_allocation() { - m_queue->~TaskQueue(); -} - -//---------------------------------------------------------------------------- - -template -TaskQueue::TaskQueue( - const TaskQueue::memory_space &arg_space, - unsigned const arg_memory_pool_capacity, - unsigned const arg_memory_pool_superblock_capacity_log2) - : m_memory(arg_space, arg_memory_pool_capacity, - arg_memory_pool_superblock_capacity_log2) - m_team_size(unsigned(qthread_num_workers_local(NO_SHEPHERD))), - m_accum_alloc(0), - m_count_alloc(0), - m_max_alloc(0), - m_ready_count(0) {} - -//---------------------------------------------------------------------------- - -template -TaskQueue::~TaskQueue() { - // Verify that ready count is zero. - if (0 != m_ready_count) { - Kokkos::abort("TaskQueue::~TaskQueue ERROR: has ready or executing tasks"); - } -} - -//---------------------------------------------------------------------------- - -template -KOKKOS_FUNCTION size_t TaskQueue::allocate_block_size(size_t n) { - return m_memory.allocate_block_size(n); -} - -//---------------------------------------------------------------------------- - -template -KOKKOS_FUNCTION void *TaskQueue::allocate(size_t n) { - void *const p = m_memory.allocate(n); - - if (p) { - Kokkos::atomic_increment(&m_accum_alloc); - Kokkos::atomic_increment(&m_count_alloc); - - if (m_max_alloc < m_count_alloc) m_max_alloc = m_count_alloc; - } - - return p; -} - -//---------------------------------------------------------------------------- - -template -KOKKOS_FUNCTION void TaskQueue::deallocate(void *p, size_t n) { - m_memory.deallocate(p, n); - Kokkos::atomic_decrement(&m_count_alloc); -} - -//---------------------------------------------------------------------------- - -template -KOKKOS_FUNCTION void TaskQueue::schedule( - TaskQueue::task_root_type *const task) { -#if 0 - printf( "schedule( 0x%lx { %d %d %d }\n", - uintptr_t(task), - task->m_task_type, - task->m_priority, - task->m_ref_count ); -#endif - - // The task has been constructed and is waiting to be executed. - task->m_state = TASK_STATE_WAITING; - - if (task->m_task_type != task_root_type::Aggregate) { - // Scheduling a single or team task. - - // Increment active task count before spawning. - Kokkos::atomic_increment(m_ready_count); - - if (task->m_dep == 0) { - // Schedule a task with no dependences. - - if (task_root_type::TaskTeam == task->m_task_type && m_team_size > 1) { - // If more than one shepherd spawn on a shepherd other than this - // shepherd - const int num_shepherd = qthread_num_shepherds(); - const int this_shepherd = qthread_shep(); - int spawn_shepherd = (this_shepherd + 1) % num_shepherd; - -#if 0 - fprintf( stdout, - "worker(%d.%d) task 0x%.12lx spawning on shepherd(%d) clone(%d)\n", - qthread_shep(), - qthread_worker_local(NULL), - reinterpret_cast(this), - spawn_shepherd, - m_team_size - 1 - ); - fflush(stdout); -#endif - - qthread_spawn_cloneable( - &task_root_type::qthread_func, task, 0, NULL, - 0, // no depenedences - 0, // dependences array - spawn_shepherd, - unsigned(QTHREAD_SPAWN_SIMPLE | QTHREAD_SPAWN_LOCAL_PRIORITY), - m_team_size - 1); - } else { - qthread_spawn( - &task_root_type::qthread_func, task, 0, NULL, - 0, // no depenedences - 0, // dependences array - NO_SHEPHERD, - QTHREAD_SPAWN_SIMPLE /* allows optimization for non-blocking task */ - ); - } - } else if (task->m_dep->m_task_type != task_root_type::Aggregate) - // Malloc the precondition array to pass to qthread_spawn(). For - // non-aggregate tasks, it is a single pointer since there are no - // dependences. Qthreads will eventually free this allocation so memory - // will not be leaked. Is malloc thread-safe? Should this call be - // guarded? The memory can't be allocated from the pool allocator because - // Qthreads frees it using free(). - aligned_t **qprecon = (aligned_t **)malloc(sizeof(aligned_t *)); - - *qprecon = reinterpret_cast(uintptr_t(m_dep_size)); - - if (task->m_task_type == task_root_type::TaskTeam && m_team_size > 1) { - // If more than one shepherd spawn on a shepherd other than this shepherd - const int num_shepherd = qthread_num_shepherds(); - const int this_shepherd = qthread_shep(); - int spawn_shepherd = (this_shepherd + 1) % num_shepherd; - -#if 0 - fprintf( stdout, - "worker(%d.%d) task 0x%.12lx spawning on shepherd(%d) clone(%d)\n", - qthread_shep(), - qthread_worker_local(NULL), - reinterpret_cast(this), - spawn_shepherd, - m_team_size - 1 - ); - fflush(stdout); -#endif - - qthread_spawn_cloneable( - &Task::qthread_func, this, 0, NULL, m_dep_size, - qprecon, /* dependences */ - spawn_shepherd, - unsigned(QTHREAD_SPAWN_SIMPLE | QTHREAD_SPAWN_LOCAL_PRIORITY), - m_team_size - 1); - } else { - qthread_spawn( - &Task::qthread_func, /* function */ - this, /* function argument */ - 0, NULL, m_dep_size, qprecon, /* dependences */ - NO_SHEPHERD, - QTHREAD_SPAWN_SIMPLE /* allows optimization for non-blocking task */ - ); - } - } else { - // GEM: How do I handle an aggregate (when_all) task? - } -} - -//---------------------------------------------------------------------------- - -template -KOKKOS_FUNCTION void TaskQueue::reschedule(task_root_type *task) { - // Precondition: - // task is in Executing state - // task->m_next == LockTag - // - // Postcondition: - // task is in Executing-Respawn state - // task->m_next == 0 (no dependence) - - task_root_type *const zero = (task_root_type *)0; - task_root_type *const lock = (task_root_type *)task_root_type::LockTag; - - if (lock != Kokkos::atomic_exchange(&task->m_next, zero)) { - Kokkos::abort("TaskScheduler::respawn ERROR: already respawned"); - } -} - -//---------------------------------------------------------------------------- - -template -KOKKOS_FUNCTION void TaskQueue::complete( - TaskQueue::task_root_type *task) { - // Complete a runnable task that has finished executing - // or a when_all task when all of its dependeneces are complete. - - task_root_type *const zero = (task_root_type *)0; - task_root_type *const lock = (task_root_type *)task_root_type::LockTag; - task_root_type *const end = (task_root_type *)task_root_type::EndTag; - -#if 0 - printf( "complete( 0x%lx { 0x%lx 0x%lx %d %d %d }\n", - uintptr_t(task), - uintptr_t(task->m_wait), - uintptr_t(task->m_next), - task->m_task_type, - task->m_priority, - task->m_ref_count - ); - fflush( stdout ); -#endif - - const bool runnable = task_root_type::Aggregate != task->m_task_type; - - //---------------------------------------- - - if (runnable && lock != task->m_next) { - // Is a runnable task has finished executing and requested respawn. - // Schedule the task for subsequent execution. - - schedule(task); - } - //---------------------------------------- - else { - // Is either an aggregate or a runnable task that executed - // and did not respawn. Transition this task to complete. - - // If 'task' is an aggregate then any of the runnable tasks that - // it depends upon may be attempting to complete this 'task'. - // Must only transition a task once to complete status. - // This is controled by atomically locking the wait queue. - - // Stop other tasks from adding themselves to this task's wait queue - // by locking the head of this task's wait queue. - - task_root_type *x = Kokkos::atomic_exchange(&task->m_wait, lock); - - if (x != (task_root_type *)lock) { - // This thread has transitioned this 'task' to complete. - // 'task' is no longer in a queue and is not executing - // so decrement the reference count from 'task's creation. - // If no other references to this 'task' then it will be deleted. - - TaskQueue::assign(&task, zero); - - // This thread has exclusive access to the wait list so - // the concurrency-safe pop_task function is not needed. - // Schedule the tasks that have been waiting on the input 'task', - // which may have been deleted. - - while (x != end) { - // Set x->m_next = zero <= no dependence - - task_root_type *const next = - (task_root_type *)Kokkos::atomic_exchange(&x->m_next, zero); - - schedule(x); - - x = next; - } - } - } - - if (runnable) { - // A runnable task was popped from a ready queue and executed. - // If respawned into a ready queue then the ready count was incremented - // so decrement whether respawned or not. - Kokkos::atomic_decrement(&m_ready_count); - } -} - -//---------------------------------------------------------------------------- - -template <> -aligned_t TaskBase::qthread_func(void *arg) { - using execution_space = Kokkos::Qthreads; - using task_root_type = TaskBase; - using Member = Kokkos::Impl::QthreadsTeamPolicyMember; - - task_root_type *const task = reinterpret_cast(arg); - - // First member of the team change state to executing. - // Use compare-exchange to avoid race condition with a respawn. - Kokkos::atomic_compare_exchange_strong(&task->m_state, - queue_type::TASK_STATE_WAITING, - queue_type::TASK_STATE_EXECUTING); - - if (task_root_type::TaskTeam == task->m_task_type) { - if (1 < task->m_queue->m_team_size) { - // Team task with team size of more than 1. - Member::TaskTeam task_team_tag; - - // Initialize team size and rank with shephered info - Member member(task_team_tag); - - (*task->m_apply)(task, &member); - -#if 0 - fprintf( stdout, - "worker(%d.%d) task 0x%.12lx executed by member(%d:%d)\n", - qthread_shep(), - qthread_worker_local(NULL), - reinterpret_cast(task), - member.team_rank(), - member.team_size() - ); - fflush(stdout); -#endif - - member.team_barrier(); - if (member.team_rank() == 0) task->closeout(); - member.team_barrier(); - } else { - // Team task with team size of 1. - Member member; - (*task->m_apply)(task, &member); - task->closeout(); - } - } else { - (*task->m_apply)(task); - task->closeout(); - } - -#if 0 -fprintf( stdout - , "worker(%d.%d) task 0x%.12lx return\n" - , qthread_shep() - , qthread_worker_local(NULL) - , reinterpret_cast(task) - ); -fflush(stdout); -#endif - - return 0; -} - -} /* namespace Impl */ -} /* namespace Kokkos */ - -#endif /* #if defined( KOKKOS_ENABLE_TASKPOLICY ) */ -#endif // KOKKOS_QTHREADS_TASKQUEUE_IMPL_HPP diff --git a/lib/kokkos/core/src/Qthreads/README b/lib/kokkos/core/src/Qthreads/README deleted file mode 100644 index e35b1f698e..0000000000 --- a/lib/kokkos/core/src/Qthreads/README +++ /dev/null @@ -1,24 +0,0 @@ - -# This Qthreads back-end uses an experimental branch of the Qthreads repository with special #define options. - -# Cloning repository and branch: - -git clone git@github.com:Qthreads/qthreads.git qthreads - -cd qthreads - -# checkout branch with "cloned tasks" - -git checkout dev-kokkos - -# Configure/autogen - -sh autogen.sh - -# configure with 'hwloc' installation: - -./configure CFLAGS="-DCLONED_TASKS -DQTHREAD_LOCAL_PRIORITY" --with-hwloc=${HWLOCDIR} --prefix=${INSTALLDIR} - -# install - -make install diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp index 4ebcdc6f95..8a4d8c07d0 100644 --- a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp @@ -293,7 +293,6 @@ class TeamPolicyInternal } KOKKOS_INLINE_FUNCTION int team_size() const { return (m_team_size > 0) ? m_team_size : Impl::get_max_tile_thread(); - ; } KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size; } @@ -837,7 +836,7 @@ class ParallelFor, if (total_size == 0) return; const auto shared_size = FunctorTeamShmemSize::value(f, team_size); - char* scratch = NULL; + char* scratch = nullptr; char* shared = (char*)rocm_device_allocate(shared_size * league_size + scratch_size0 * league_size); if (0 < scratch_size1) @@ -889,7 +888,7 @@ class ParallelReduce, ReducerType, const FunctorType& f, const Policy& policy, const ViewType& result_view, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void*>::type = NULL) { + void*>::type = nullptr) { typedef typename Policy::work_tag Tag; typedef Kokkos::Impl::FunctorValueTraits ValueTraits; typedef Kokkos::Impl::FunctorValueInit ValueInit; @@ -1106,7 +1105,7 @@ class ParallelReduce, ReducerType, ParallelReduce(const FunctorType& arg_functor, const Policy& arg_policy, const HostViewType& arg_result, typename std::enable_if::value, - void*>::type = NULL) + void*>::type = nullptr) : m_functor(arg_functor), m_policy(arg_policy), m_reducer(InvalidType()), @@ -1149,7 +1148,7 @@ class ParallelReduce, ReducerType, const FunctorType& f, const Policy& policy, const ViewType& result_view, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void*>::type = NULL) { + void*>::type = nullptr) { const int league_size = policy.league_size(); const int team_size = policy.team_size(f); const int vector_length = policy.vector_length(); @@ -1172,7 +1171,7 @@ class ParallelReduce, ReducerType, FunctorTeamShmemSize::value(f, team_size); char* shared; - char* scratch = NULL; + char* scratch = nullptr; shared = (char*)rocm_device_allocate(league_size * (shared_size + scratch_size0)); @@ -1223,7 +1222,7 @@ class ParallelReduce, ReducerType, const int scratch_size1 = policy.scratch_size(1, team_size); char* shared; - char* scratch = NULL; + char* scratch = nullptr; shared = (char*)rocm_device_allocate((shared_size + scratch_size0) * league_size); if (0 < scratch_size1) diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp index 501567406d..1a79425f49 100644 --- a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp @@ -409,7 +409,7 @@ void* SharedAllocationRecord:: allocate_tracked(const Kokkos::Experimental::ROCmSpace& arg_space, const std::string& arg_alloc_label, const size_t arg_alloc_size) { - if (!arg_alloc_size) return (void*)0; + if (!arg_alloc_size) return nullptr; SharedAllocationRecord* const r = allocate(arg_space, arg_alloc_label, arg_alloc_size); @@ -621,7 +621,7 @@ namespace Kokkos { namespace { void* rocm_resize_scratch_space(size_t bytes, bool force_shrink) { - static void* ptr = NULL; + static void* ptr = nullptr; static size_t current_size = 0; if (current_size == 0) { current_size = bytes; diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp index da95064eea..3d80b4d440 100644 --- a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp @@ -293,8 +293,9 @@ struct tile_buffer { } template - typename Impl::enable_if<(sizeof(Q) <= 8), void>::type action_at( - std::size_t i, Action a) [[hc]] { + typename std::enable_if<(sizeof(Q) <= 8), void>::type action_at(std::size_t i, + Action a) + [[hc]] { element_type* value = (*this)[i]; #if defined(ROCM15) a(value); @@ -316,7 +317,7 @@ struct tile_buffer { } template - typename Impl::enable_if::type action_at( + typename std::enable_if::type action_at( std::size_t i, Action a) [[hc]] { element_type* value = (*this)[i]; #if defined(ROCM15) diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp index 157c15695b..ae52f8da34 100644 --- a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp @@ -163,7 +163,7 @@ float shfl(const float& val, const int& srcLane, const int& width) { template KOKKOS_INLINE_FUNCTION Scalar shfl(const Scalar& val, const int& srcLane, - const typename Impl::enable_if<(sizeof(Scalar) == 4), int>::type& width) { + const typename std::enable_if<(sizeof(Scalar) == 4), int>::type& width) { Scalar tmp1 = val; float tmp = *reinterpret_cast(&tmp1); tmp = __shfl(tmp, srcLane, width); @@ -182,7 +182,7 @@ double shfl(const double& val, const int& srcLane, const int& width) { template KOKKOS_INLINE_FUNCTION Scalar shfl(const Scalar& val, const int& srcLane, - const typename Impl::enable_if<(sizeof(Scalar) == 8), int>::type& width) { + const typename std::enable_if<(sizeof(Scalar) == 8), int>::type& width) { int lo = __double2loint(*reinterpret_cast(&val)); int hi = __double2hiint(*reinterpret_cast(&val)); lo = __shfl(lo, srcLane, width); @@ -194,7 +194,7 @@ shfl(const Scalar& val, const int& srcLane, template KOKKOS_INLINE_FUNCTION Scalar shfl(const Scalar& val, const int& srcLane, - const typename Impl::enable_if<(sizeof(Scalar) > 8), int>::type& width) { + const typename std::enable_if<(sizeof(Scalar) > 8), int>::type& width) { Impl::shfl_union s_val; Impl::shfl_union r_val; s_val = val; @@ -217,7 +217,7 @@ float shfl_down(const float& val, const int& delta, const int& width) { template KOKKOS_INLINE_FUNCTION Scalar shfl_down( const Scalar& val, const int& delta, - const typename Impl::enable_if<(sizeof(Scalar) == 4), int>::type& width) { + const typename std::enable_if<(sizeof(Scalar) == 4), int>::type& width) { Scalar tmp1 = val; float tmp = *reinterpret_cast(&tmp1); tmp = __shfl_down(tmp, delta, width); @@ -245,7 +245,7 @@ double shfl_down(const double& val, const int& delta, const int& width) { template KOKKOS_INLINE_FUNCTION Scalar shfl_down( const Scalar& val, const int& delta, - const typename Impl::enable_if<(sizeof(Scalar) == 8), int>::type& width) { + const typename std::enable_if<(sizeof(Scalar) == 8), int>::type& width) { int lo = __double2loint(*reinterpret_cast(&val)); int hi = __double2hiint(*reinterpret_cast(&val)); lo = __shfl_down(lo, delta, width); @@ -257,7 +257,7 @@ KOKKOS_INLINE_FUNCTION Scalar shfl_down( template KOKKOS_INLINE_FUNCTION Scalar shfl_down( const Scalar& val, const int& delta, - const typename Impl::enable_if<(sizeof(Scalar) > 8), int>::type& width) { + const typename std::enable_if<(sizeof(Scalar) > 8), int>::type& width) { Impl::shfl_union s_val; Impl::shfl_union r_val; s_val = val; @@ -280,7 +280,7 @@ float shfl_up(const float& val, const int& delta, const int& width) { template KOKKOS_INLINE_FUNCTION Scalar shfl_up( const Scalar& val, const int& delta, - const typename Impl::enable_if<(sizeof(Scalar) == 4), int>::type& width) { + const typename std::enable_if<(sizeof(Scalar) == 4), int>::type& width) { Scalar tmp1 = val; float tmp = *reinterpret_cast(&tmp1); tmp = __shfl_up(tmp, delta, width); @@ -299,7 +299,7 @@ double shfl_up(const double& val, const int& delta, const int& width) { template KOKKOS_INLINE_FUNCTION Scalar shfl_up( const Scalar& val, const int& delta, - const typename Impl::enable_if<(sizeof(Scalar) == 8), int>::type& width) { + const typename std::enable_if<(sizeof(Scalar) == 8), int>::type& width) { int lo = __double2loint(*reinterpret_cast(&val)); int hi = __double2hiint(*reinterpret_cast(&val)); lo = __shfl_up(lo, delta, width); @@ -309,9 +309,9 @@ KOKKOS_INLINE_FUNCTION Scalar shfl_up( } template -KOKKOS_INLINE_FUNCTION Scalar shfl_up( - const Scalar& val, const int& delta, - const typename Impl::enable_if<(sizeof(Scalar) > 8), int>::type& width) { +KOKKOS_INLINE_FUNCTION Scalar +shfl_up(const Scalar& val, const int& delta, + const typename std::enable_if<(sizeof(Scalar) > 8), int>::type& width) { Impl::shfl_union s_val; Impl::shfl_union r_val; s_val = val; diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp index d106abf688..7adfd127de 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp +++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp @@ -65,7 +65,7 @@ namespace Impl { namespace { ThreadsExec s_threads_process; -ThreadsExec *s_threads_exec[ThreadsExec::MAX_THREAD_COUNT] = {0}; +ThreadsExec *s_threads_exec[ThreadsExec::MAX_THREAD_COUNT] = {nullptr}; pthread_t s_threads_pid[ThreadsExec::MAX_THREAD_COUNT] = {0}; std::pair s_threads_coord[ThreadsExec::MAX_THREAD_COUNT]; @@ -75,11 +75,9 @@ unsigned s_current_reduce_size = 0; unsigned s_current_shared_size = 0; void (*volatile s_current_function)(ThreadsExec &, const void *); -const void *volatile s_current_function_arg = 0; +const void *volatile s_current_function_arg = nullptr; struct Sentinel { - Sentinel() {} - ~Sentinel() { if (s_thread_pool_size[0] || s_thread_pool_size[1] || s_thread_pool_size[2] || s_current_reduce_size || @@ -129,8 +127,8 @@ void ThreadsExec::driver(void) { } ThreadsExec::ThreadsExec() - : m_pool_base(0), - m_scratch(0), + : m_pool_base(nullptr), + m_scratch(nullptr), m_scratch_reduce_end(0), m_scratch_thread_end(0), m_numa_rank(0), @@ -142,7 +140,7 @@ ThreadsExec::ThreadsExec() if (&s_threads_process != this) { // A spawned thread - ThreadsExec *const nil = 0; + ThreadsExec *const nil = nullptr; // Which entry in 's_threads_exec', possibly determined from hwloc binding const int entry = @@ -192,12 +190,12 @@ ThreadsExec::~ThreadsExec() { if (m_scratch) { Record *const r = Record::get_record(m_scratch); - m_scratch = 0; + m_scratch = nullptr; Record::decrement(r); } - m_pool_base = 0; + m_pool_base = nullptr; m_scratch_reduce_end = 0; m_scratch_thread_end = 0; m_numa_rank = 0; @@ -209,7 +207,7 @@ ThreadsExec::~ThreadsExec() { m_pool_state = ThreadsExec::Terminating; if (&s_threads_process != this && entry < MAX_THREAD_COUNT) { - ThreadsExec *const nil = 0; + ThreadsExec *const nil = nullptr; atomic_compare_exchange(s_threads_exec + entry, this, nil); @@ -223,13 +221,13 @@ ThreadsExec *ThreadsExec::get_thread(const int init_thread_rank) { ThreadsExec *const th = init_thread_rank < s_thread_pool_size[0] ? s_threads_exec[s_thread_pool_size[0] - (init_thread_rank + 1)] - : 0; + : nullptr; - if (0 == th || th->m_pool_rank != init_thread_rank) { + if (nullptr == th || th->m_pool_rank != init_thread_rank) { std::ostringstream msg; msg << "Kokkos::Impl::ThreadsExec::get_thread ERROR : " << "thread " << init_thread_rank << " of " << s_thread_pool_size[0]; - if (0 == th) { + if (nullptr == th) { msg << " does not exist"; } else { msg << " has wrong thread_rank " << th->m_pool_rank; @@ -299,8 +297,8 @@ void ThreadsExec::fence() { ThreadsExec::Active); } - s_current_function = 0; - s_current_function_arg = 0; + s_current_function = nullptr; + s_current_function_arg = nullptr; // Make sure function and arguments are cleared before // potentially re-activating threads with a subsequent launch. @@ -364,7 +362,7 @@ bool ThreadsExec::wake() { ThreadsExec::global_unlock(); if (s_threads_process.m_pool_base) { - execute_sleep(s_threads_process, 0); + execute_sleep(s_threads_process, nullptr); s_threads_process.m_pool_state = ThreadsExec::Inactive; } @@ -394,12 +392,12 @@ void ThreadsExec::execute_serial(void (*func)(ThreadsExec &, const void *)) { if (s_threads_process.m_pool_base) { s_threads_process.m_pool_state = ThreadsExec::Active; - (*func)(s_threads_process, 0); + (*func)(s_threads_process, nullptr); s_threads_process.m_pool_state = ThreadsExec::Inactive; } - s_current_function_arg = 0; - s_current_function = 0; + s_current_function_arg = nullptr; + s_current_function = nullptr; // Make sure function and arguments are cleared before proceeding. memory_fence(); @@ -417,7 +415,7 @@ void ThreadsExec::execute_resize_scratch(ThreadsExec &exec, const void *) { if (exec.m_scratch) { Record *const r = Record::get_record(exec.m_scratch); - exec.m_scratch = 0; + exec.m_scratch = nullptr; Record::decrement(r); } @@ -508,7 +506,7 @@ void ThreadsExec::print_configuration(std::ostream &s, const bool detail) { s << " threads[" << s_thread_pool_size[0] << "]" << " threads_per_numa[" << s_thread_pool_size[1] << "]" << " threads_per_core[" << s_thread_pool_size[2] << "]"; - if (0 == s_threads_process.m_pool_base) { + if (nullptr == s_threads_process.m_pool_base) { s << " Asynchronous"; } s << " ReduceScratch[" << s_current_reduce_size << "]" @@ -547,19 +545,20 @@ void ThreadsExec::print_configuration(std::ostream &s, const bool detail) { //---------------------------------------------------------------------------- -int ThreadsExec::is_initialized() { return 0 != s_threads_exec[0]; } +int ThreadsExec::is_initialized() { return nullptr != s_threads_exec[0]; } void ThreadsExec::initialize(unsigned thread_count, unsigned use_numa_count, unsigned use_cores_per_numa, bool allow_asynchronous_threadpool) { - static const Sentinel sentinel; + // need to provide an initializer for Intel compilers + static const Sentinel sentinel = {}; const bool is_initialized = 0 != s_thread_pool_size[0]; unsigned thread_spawn_failed = 0; for (int i = 0; i < ThreadsExec::MAX_THREAD_COUNT; i++) - s_threads_exec[i] = NULL; + s_threads_exec[i] = nullptr; if (!is_initialized) { // If thread_count, use_numa_count, or use_cores_per_numa are zero @@ -631,8 +630,8 @@ void ThreadsExec::initialize(unsigned thread_count, unsigned use_numa_count, } } - s_current_function = 0; - s_current_function_arg = 0; + s_current_function = nullptr; + s_current_function_arg = nullptr; s_threads_process.m_pool_state = ThreadsExec::Inactive; memory_fence(); @@ -659,7 +658,7 @@ void ThreadsExec::initialize(unsigned thread_count, unsigned use_numa_count, s_threads_process.m_pool_rank, s_threads_process.m_pool_size); s_threads_pid[s_threads_process.m_pool_rank] = pthread_self(); } else { - s_threads_process.m_pool_base = 0; + s_threads_process.m_pool_base = nullptr; s_threads_process.m_pool_rank = 0; s_threads_process.m_pool_size = 0; s_threads_process.m_pool_fan_size = 0; @@ -740,7 +739,7 @@ void ThreadsExec::finalize() { if (s_threads_process.m_pool_base) { (&s_threads_process)->~ThreadsExec(); - s_threads_exec[0] = 0; + s_threads_exec[0] = nullptr; } if (Kokkos::hwloc::can_bind_threads()) { @@ -754,7 +753,7 @@ void ThreadsExec::finalize() { // Reset master thread to run solo. s_threads_process.m_numa_rank = 0; s_threads_process.m_numa_core_rank = 0; - s_threads_process.m_pool_base = 0; + s_threads_process.m_pool_base = nullptr; s_threads_process.m_pool_rank = 0; s_threads_process.m_pool_size = 1; s_threads_process.m_pool_fan_size = 0; diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp index ed7b884a87..40a09ed22a 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp +++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp @@ -87,7 +87,7 @@ void* internal_pthread_driver(void*) { std::cerr.flush(); std::abort(); } - return NULL; + return nullptr; } } // namespace @@ -105,7 +105,7 @@ bool ThreadsExec::spawn() { 0 == pthread_attr_setdetachstate(&attr, PTHREAD_CREATE_DETACHED)) { pthread_t pt; - result = 0 == pthread_create(&pt, &attr, internal_pthread_driver, 0); + result = 0 == pthread_create(&pt, &attr, internal_pthread_driver, nullptr); } pthread_attr_destroy(&attr); diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp index 2cd9d73b2a..fe1a1e8b08 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp +++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp @@ -169,7 +169,10 @@ class ThreadsExecTeamMember { KOKKOS_INLINE_FUNCTION void team_broadcast(ValueType& value, const int& thread_id) const { #if !defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) - {} + { + (void)value; + (void)thread_id; + } #else // Make sure there is enough scratch space: typedef typename if_cscratch_memory()); + memory_fence(); + team_barrier(); if (team_rank() == thread_id) *local_value = value; memory_fence(); team_barrier(); @@ -189,7 +194,11 @@ class ThreadsExecTeamMember { KOKKOS_INLINE_FUNCTION void team_broadcast(Closure const& f, ValueType& value, const int& thread_id) const { #if !defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) - {} + { + (void)f; + (void)value; + (void)thread_id; + } #else // Make sure there is enough scratch space: typedef typename if_cscratch_memory()); + memory_fence(); + team_barrier(); if (team_rank() == thread_id) *local_value = value; memory_fence(); team_barrier(); @@ -211,7 +222,7 @@ class ThreadsExecTeamMember { team_reduce(const Type& value) const #if !defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) { - return Type(); + return value; } #else { @@ -221,13 +232,15 @@ class ThreadsExecTeamMember { if (0 == m_exec) return value; - *((volatile type*)m_exec->scratch_memory()) = value; + if (team_rank() != team_size() - 1) + *((volatile type*)m_exec->scratch_memory()) = value; memory_fence(); type& accum = *((type*)m_team_base[0]->scratch_memory()); if (team_fan_in()) { + accum = value; for (int i = 1; i < m_team_size; ++i) { accum += *((type*)m_team_base[i]->scratch_memory()); } @@ -267,7 +280,7 @@ class ThreadsExecTeamMember { type* const local_value = ((type*)m_exec->scratch_memory()); // Set this thread's contribution - *local_value = contribution; + if (team_rank() != team_size() - 1) *local_value = contribution; // Fence to make sure the base team member has access: memory_fence(); @@ -277,6 +290,7 @@ class ThreadsExecTeamMember { // team_fan_out() type* const team_value = ((type*)m_team_base[0]->scratch_memory()); + *team_value = contribution; // Join to the team value: for (int i = 1; i < m_team_size; ++i) { reducer.join(*team_value, *((type*)m_team_base[i]->scratch_memory())); @@ -313,7 +327,8 @@ class ThreadsExecTeamMember { ArgType* const global_accum) const #if !defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) { - return ArgType(); + (void)global_accum; + return value; } #else { @@ -607,6 +622,11 @@ class TeamPolicyInternal typedef PolicyTraits traits; + const typename traits::execution_space& space() const { + static typename traits::execution_space m_space; + return m_space; + } + TeamPolicyInternal& operator=(const TeamPolicyInternal& p) { m_league_size = p.m_league_size; m_team_size = p.m_team_size; @@ -1167,7 +1187,8 @@ namespace Kokkos { template KOKKOS_INLINE_FUNCTION void single( - const Impl::VectorSingleStruct& single_struct, + const Impl::VectorSingleStruct< + Impl::ThreadsExecTeamMember>& /*single_struct*/, const FunctorType& lambda) { lambda(); } @@ -1181,7 +1202,8 @@ KOKKOS_INLINE_FUNCTION void single( template KOKKOS_INLINE_FUNCTION void single( - const Impl::VectorSingleStruct& single_struct, + const Impl::VectorSingleStruct< + Impl::ThreadsExecTeamMember>& /*single_struct*/, const FunctorType& lambda, ValueType& val) { lambda(val); } diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp index f45830cb24..fbc83e9a55 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp +++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp @@ -492,7 +492,7 @@ class ParallelReduce, ReducerType, const HostViewType &arg_result_view, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void *>::type = NULL) + void *>::type = nullptr) : m_functor(arg_functor), m_policy(arg_policy), m_reducer(InvalidType()), @@ -650,7 +650,7 @@ class ParallelReduce, ReducerType, const HostViewType &arg_result_view, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void *>::type = NULL) + void *>::type = nullptr) : m_functor(arg_functor), m_mdr_policy(arg_policy), m_policy(Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1)), @@ -774,7 +774,7 @@ class ParallelReduce, const ViewType &arg_result, typename std::enable_if::value && !Kokkos::is_reducer_type::value, - void *>::type = NULL) + void *>::type = nullptr) : m_functor(arg_functor), m_policy(arg_policy), m_reducer(InvalidType()), diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_WorkGraphPolicy.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_WorkGraphPolicy.hpp index ec2b1d983f..7bcd9aaee0 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_Threads_WorkGraphPolicy.hpp +++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_WorkGraphPolicy.hpp @@ -87,9 +87,10 @@ class ParallelFor, } } - static inline void thread_main(ThreadsExec&, const void* arg) noexcept { + static inline void thread_main(ThreadsExec& exec, const void* arg) noexcept { const Self& self = *(static_cast(arg)); self.exec_one_thread(); + exec.fan_in(); } public: diff --git a/lib/kokkos/core/src/impl/CMakeLists.txt b/lib/kokkos/core/src/impl/CMakeLists.txt index 2f6d8e78a3..361a85b738 100644 --- a/lib/kokkos/core/src/impl/CMakeLists.txt +++ b/lib/kokkos/core/src/impl/CMakeLists.txt @@ -9,7 +9,7 @@ TRIBITS_ADD_LIBRARY( kokkoscore_impl NOINSTALLHEADERS ${HEADERS} SOURCES ${SOURCES} - DEPLIBS + DEPLIBS ) SET(TRILINOS_INCDIR ${CMAKE_INSTALL_PREFIX}/${${PROJECT_NAME}_INSTALL_INCLUDE_DIR}) diff --git a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp index ac86651433..739e2d4f46 100644 --- a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp @@ -177,11 +177,14 @@ struct AnalyzePolicy is_launch_bounds::value, SetLaunchBounds, typename std::conditional< - Experimental::is_work_item_property< - T>::value, + Kokkos::Experimental:: + is_work_item_property::value, SetWorkItemProperty, - SetWorkTag >::type>::type>:: - type>::type>::type>::type>::type::type, + typename std::conditional< + !std::is_void::value, + SetWorkTag, Base>::type>:: + type>::type>::type>::type>::type>::type>:: + type::type, Traits...> {}; template @@ -201,9 +204,9 @@ struct AnalyzePolicy { using index_type = typename std::conditional::value, IndexType, - typename Base::index_type>::type :: - type // nasty hack to make index_type into an integral_type - ; // instead of the wrapped IndexType for backwards compatibility + typename Base::index_type>::type::type; + // nasty hack to make index_type into an integral_type + // instead of the wrapped IndexType for backwards compatibility using iteration_pattern = typename std::conditional< is_void::value, diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly.hpp index 786ffc902f..a31dd1cf49 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly.hpp @@ -48,6 +48,8 @@ namespace Kokkos { namespace Impl { + +#if !defined(_WIN32) struct cas128_t { uint64_t lower; uint64_t upper; @@ -85,6 +87,7 @@ struct cas128_t { upper = a.upper; } } __attribute__((__aligned__(16))); +#endif #if defined(KOKKOS_ENABLE_ASM) && defined(KOKKOS_ENABLE_ISA_X86_64) inline cas128_t cas128(volatile cas128_t* ptr, cas128_t cmp, cas128_t swap) { diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp index 4fe72ad142..c25b80a825 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp @@ -92,8 +92,7 @@ __inline__ __device__ unsigned long long int atomic_compare_exchange( template __inline__ __device__ T atomic_compare_exchange( volatile T* const dest, const T& compare, - typename Kokkos::Impl::enable_if::type - val) { + typename std::enable_if::type val) { const int tmp = atomicCAS((int*)dest, *((int*)&compare), *((int*)&val)); return *((T*)&tmp); } @@ -101,9 +100,9 @@ __inline__ __device__ T atomic_compare_exchange( template __inline__ __device__ T atomic_compare_exchange( volatile T* const dest, const T& compare, - typename Kokkos::Impl::enable_if< - sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int), - const T&>::type val) { + typename std::enable_if::type val) { typedef unsigned long long int type; const type tmp = atomicCAS((type*)dest, *((type*)&compare), *((type*)&val)); return *((T*)&tmp); @@ -112,8 +111,8 @@ __inline__ __device__ T atomic_compare_exchange( template __inline__ __device__ T atomic_compare_exchange( volatile T* const dest, const T& compare, - typename Kokkos::Impl::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8), - const T>::type& val) { + typename std::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8), + const T>::type& val) { T return_val; // This is a way to (hopefully) avoid dead lock in a warp int done = 0; @@ -147,7 +146,7 @@ __inline__ __device__ T atomic_compare_exchange( //---------------------------------------------------------------------------- // GCC native CAS supports int, long, unsigned int, unsigned long. // Intel native CAS support int and long with the same interface as GCC. -#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS) +#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS) || !defined(KOKKOS_ENABLE_HIP_ATOMICS) #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS) @@ -188,12 +187,11 @@ inline unsigned long atomic_compare_exchange(volatile unsigned long* const dest, template inline T atomic_compare_exchange( volatile T* const dest, const T& compare, - typename Kokkos::Impl::enable_if::type - val) { + typename std::enable_if::type val) { union U { int i; T t; - KOKKOS_INLINE_FUNCTION U(){}; + KOKKOS_INLINE_FUNCTION U() {} } tmp; #if defined(KOKKOS_ENABLE_RFO_PREFETCH) @@ -208,13 +206,13 @@ inline T atomic_compare_exchange( template inline T atomic_compare_exchange( volatile T* const dest, const T& compare, - typename Kokkos::Impl::enable_if::type val) { + typename std::enable_if::type val) { union U { long i; T t; - KOKKOS_INLINE_FUNCTION U(){}; + KOKKOS_INLINE_FUNCTION U() {} } tmp; #if defined(KOKKOS_ENABLE_RFO_PREFETCH) @@ -230,14 +228,14 @@ inline T atomic_compare_exchange( template inline T atomic_compare_exchange( volatile T* const dest, const T& compare, - typename Kokkos::Impl::enable_if::type val) { + typename std::enable_if::type val) { union U { Impl::cas128_t i; T t; - KOKKOS_INLINE_FUNCTION U(){}; + KOKKOS_INLINE_FUNCTION U() {} } tmp; #if defined(KOKKOS_ENABLE_RFO_PREFETCH) @@ -253,12 +251,12 @@ inline T atomic_compare_exchange( template inline T atomic_compare_exchange( volatile T* const dest, const T compare, - typename Kokkos::Impl::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8) + typename std::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8) #if defined(KOKKOS_ENABLE_ASM) && defined(KOKKOS_ENABLE_ISA_X86_64) - && (sizeof(T) != 16) + && (sizeof(T) != 16) #endif - , - const T>::type& val) { + , + const T>::type& val) { #if defined(KOKKOS_ENABLE_RFO_PREFETCH) _mm_prefetch((const char*)dest, _MM_HINT_ET0); #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Weak.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Weak.hpp index c2aad61975..e3fd1c53db 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Weak.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Weak.hpp @@ -226,7 +226,7 @@ bool atomic_compare_exchange_weak( // GCC native CAS supports int, long, unsigned int, unsigned long. // Intel native CAS support int and long with the same interface as GCC. -#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS) +#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS) || !defined(KOKKOS_ENABLE_HIP_ATOMICS) #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS) @@ -267,12 +267,11 @@ inline unsigned long atomic_compare_exchange(volatile unsigned long* const dest, template inline T atomic_compare_exchange( volatile T* const dest, const T& compare, - typename Kokkos::Impl::enable_if::type - val) { + typename std::enable_if::type val) { union U { int i; T t; - KOKKOS_INLINE_FUNCTION U(){}; + KOKKOS_INLINE_FUNCTION U() {} } tmp; #if defined(KOKKOS_ENABLE_RFO_PREFETCH) @@ -287,13 +286,13 @@ inline T atomic_compare_exchange( template inline T atomic_compare_exchange( volatile T* const dest, const T& compare, - typename Kokkos::Impl::enable_if::type val) { + typename std::enable_if::type val) { union U { long i; T t; - KOKKOS_INLINE_FUNCTION U(){}; + KOKKOS_INLINE_FUNCTION U() {} } tmp; #if defined(KOKKOS_ENABLE_RFO_PREFETCH) @@ -309,14 +308,14 @@ inline T atomic_compare_exchange( template inline T atomic_compare_exchange( volatile T* const dest, const T& compare, - typename Kokkos::Impl::enable_if::type val) { + typename std::enable_if::type val) { union U { Impl::cas128_t i; T t; - KOKKOS_INLINE_FUNCTION U(){}; + KOKKOS_INLINE_FUNCTION U() {} } tmp; #if defined(KOKKOS_ENABLE_RFO_PREFETCH) @@ -332,12 +331,12 @@ inline T atomic_compare_exchange( template inline T atomic_compare_exchange( volatile T* const dest, const T compare, - typename Kokkos::Impl::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8) + typename std::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8) #if defined(KOKKOS_ENABLE_ASM) && defined(KOKKOS_ENABLE_ISA_X86_64) - && (sizeof(T) != 16) + && (sizeof(T) != 16) #endif - , - const T>::type& val) { + , + const T>::type& val) { #if defined(KOKKOS_ENABLE_RFO_PREFETCH) _mm_prefetch((const char*)dest, _MM_HINT_ET0); #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp index 992ae3c005..47961b5c71 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp @@ -54,7 +54,7 @@ namespace Kokkos { -// Atomic increment +// Atomic decrement template <> KOKKOS_INLINE_FUNCTION void atomic_decrement(volatile char* a) { #if defined(KOKKOS_ENABLE_ASM) && defined(KOKKOS_ENABLE_ISA_X86_64) && \ diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp index 37aebf9a3d..4a9a786df4 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp @@ -84,8 +84,7 @@ __inline__ __device__ unsigned long long int atomic_exchange( template __inline__ __device__ T atomic_exchange( volatile T* const dest, - typename Kokkos::Impl::enable_if::type - val) { + typename std::enable_if::type val) { // int tmp = __ullAtomicExch( (int*) dest , *((int*)&val) ); #if defined(KOKKOS_ENABLE_RFO_PREFETCH) _mm_prefetch((const char*)dest, _MM_HINT_ET0); @@ -98,9 +97,9 @@ __inline__ __device__ T atomic_exchange( template __inline__ __device__ T atomic_exchange( volatile T* const dest, - typename Kokkos::Impl::enable_if< - sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int), - const T&>::type val) { + typename std::enable_if::type val) { typedef unsigned long long int type; #if defined(KOKKOS_ENABLE_RFO_PREFETCH) @@ -113,10 +112,10 @@ __inline__ __device__ T atomic_exchange( } template -__inline__ __device__ T atomic_exchange( - volatile T* const dest, - typename Kokkos::Impl::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8), - const T>::type& val) { +__inline__ __device__ T +atomic_exchange(volatile T* const dest, + typename std::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8), + const T>::type& val) { T return_val; // This is a way to (hopefully) avoid dead lock in a warp #if defined(KOKKOS_ENABLE_RFO_PREFETCH) @@ -152,8 +151,7 @@ __inline__ __device__ T atomic_exchange( template __inline__ __device__ void atomic_assign( volatile T* const dest, - typename Kokkos::Impl::enable_if::type - val) { + typename std::enable_if::type val) { // (void) __ullAtomicExch( (int*) dest , *((int*)&val) ); (void)atomicExch(((int*)dest), *((int*)&val)); } @@ -161,9 +159,9 @@ __inline__ __device__ void atomic_assign( template __inline__ __device__ void atomic_assign( volatile T* const dest, - typename Kokkos::Impl::enable_if< - sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int), - const T&>::type val) { + typename std::enable_if::type val) { typedef unsigned long long int type; // (void) __ullAtomicExch( (type*) dest , *((type*)&val) ); (void)atomicExch(((type*)dest), *((type*)&val)); @@ -172,9 +170,9 @@ __inline__ __device__ void atomic_assign( template __inline__ __device__ void atomic_assign( volatile T* const dest, - typename Kokkos::Impl::enable_if< - sizeof(T) != sizeof(int) && sizeof(T) != sizeof(unsigned long long int), - const T&>::type val) { + typename std::enable_if::type val) { (void)atomic_exchange(dest, val); } @@ -187,11 +185,10 @@ __inline__ __device__ void atomic_assign( #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS) template -inline T atomic_exchange( - volatile T* const dest, - typename Kokkos::Impl::enable_if::type val) { +inline T atomic_exchange(volatile T* const dest, + typename std::enable_if::type val) { typedef typename Kokkos::Impl::if_c::type type; #if defined(KOKKOS_ENABLE_RFO_PREFETCH) @@ -205,7 +202,7 @@ inline T atomic_exchange( union U { T val_T; type val_type; - inline U(){}; + inline U() {} } old; old.val_T = *dest; @@ -223,8 +220,8 @@ inline T atomic_exchange( template inline T atomic_exchange( volatile T* const dest, - typename Kokkos::Impl::enable_if::type val) { + typename std::enable_if::type + val) { #if defined(KOKKOS_ENABLE_RFO_PREFETCH) _mm_prefetch((const char*)dest, _MM_HINT_ET0); #endif @@ -232,7 +229,7 @@ inline T atomic_exchange( union U { Impl::cas128_t i; T t; - inline U(){}; + inline U() {} } assume, oldval, newval; oldval.t = *dest; @@ -252,12 +249,12 @@ inline T atomic_exchange( template inline T atomic_exchange( volatile T* const dest, - typename Kokkos::Impl::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8) + typename std::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8) #if defined(KOKKOS_ENABLE_ASM) && defined(KOKKOS_ENABLE_ISA_X86_64) - && (sizeof(T) != 16) + && (sizeof(T) != 16) #endif - , - const T>::type& val) { + , + const T>::type& val) { while (!Impl::lock_address_host_space((void*)dest)) ; T return_val = *dest; @@ -280,11 +277,10 @@ inline T atomic_exchange( } template -inline void atomic_assign( - volatile T* const dest, - typename Kokkos::Impl::enable_if::type val) { +inline void atomic_assign(volatile T* const dest, + typename std::enable_if::type val) { typedef typename Kokkos::Impl::if_c::type type; @@ -299,7 +295,7 @@ inline void atomic_assign( union U { T val_T; type val_type; - inline U(){}; + inline U() {} } old; old.val_T = *dest; @@ -315,8 +311,8 @@ inline void atomic_assign( template inline void atomic_assign( volatile T* const dest, - typename Kokkos::Impl::enable_if::type val) { + typename std::enable_if::type + val) { #if defined(KOKKOS_ENABLE_RFO_PREFETCH) _mm_prefetch((const char*)dest, _MM_HINT_ET0); #endif @@ -324,7 +320,7 @@ inline void atomic_assign( union U { Impl::cas128_t i; T t; - inline U(){}; + inline U() {} } assume, oldval, newval; oldval.t = *dest; @@ -339,12 +335,12 @@ inline void atomic_assign( template inline void atomic_assign( volatile T* const dest, - typename Kokkos::Impl::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8) + typename std::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8) #if defined(KOKKOS_ENABLE_ASM) && defined(KOKKOS_ENABLE_ISA_X86_64) - && (sizeof(T) != 16) + && (sizeof(T) != 16) #endif - , - const T>::type& val) { + , + const T>::type& val) { while (!Impl::lock_address_host_space((void*)dest)) ; // This is likely an aggregate type with a defined diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp index 58277740da..0a6900f840 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp @@ -94,14 +94,13 @@ __inline__ __device__ double atomic_fetch_add(volatile double* const dest, template __inline__ __device__ T atomic_fetch_add( volatile T* const dest, - typename Kokkos::Impl::enable_if::type - val) { + typename std::enable_if::type val) { // to work around a bug in the clang cuda compiler, the name here needs to be // different from the one internal to the other overloads union U1 { int i; T t; - KOKKOS_INLINE_FUNCTION U1(){}; + KOKKOS_INLINE_FUNCTION U1() {} } assume, oldval, newval; oldval.t = *dest; @@ -118,15 +117,15 @@ __inline__ __device__ T atomic_fetch_add( template __inline__ __device__ T atomic_fetch_add( volatile T* const dest, - typename Kokkos::Impl::enable_if< - sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int), - const T>::type val) { + typename std::enable_if::type val) { // to work around a bug in the clang cuda compiler, the name here needs to be // different from the one internal to the other overloads union U2 { unsigned long long int i; T t; - KOKKOS_INLINE_FUNCTION U2(){}; + KOKKOS_INLINE_FUNCTION U2() {} } assume, oldval, newval; oldval.t = *dest; @@ -143,10 +142,10 @@ __inline__ __device__ T atomic_fetch_add( //---------------------------------------------------------------------------- template -__inline__ __device__ T atomic_fetch_add( - volatile T* const dest, - typename Kokkos::Impl::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8), - const T>::type& val) { +__inline__ __device__ T +atomic_fetch_add(volatile T* const dest, + typename std::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8), + const T>::type& val) { T return_val; // This is a way to (hopefully) avoid dead lock in a warp int done = 0; @@ -179,7 +178,7 @@ __inline__ __device__ T atomic_fetch_add( #endif #endif //---------------------------------------------------------------------------- -#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS) +#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS) || !defined(KOKKOS_ENABLE_HIP_ATOMICS) #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS) @@ -239,12 +238,11 @@ inline unsigned long int atomic_fetch_add( template inline T atomic_fetch_add( volatile T* const dest, - typename Kokkos::Impl::enable_if::type - val) { + typename std::enable_if::type val) { union U { int i; T t; - inline U(){}; + inline U() {} } assume, oldval, newval; #if defined(KOKKOS_ENABLE_RFO_PREFETCH) @@ -263,15 +261,14 @@ inline T atomic_fetch_add( } template -inline T atomic_fetch_add( - volatile T* const dest, - typename Kokkos::Impl::enable_if::type val) { +inline T atomic_fetch_add(volatile T* const dest, + typename std::enable_if::type val) { union U { long i; T t; - inline U(){}; + inline U() {} } assume, oldval, newval; #if defined(KOKKOS_ENABLE_RFO_PREFETCH) @@ -293,14 +290,14 @@ inline T atomic_fetch_add( template inline T atomic_fetch_add( volatile T* const dest, - typename Kokkos::Impl::enable_if::type val) { + typename std::enable_if::type val) { union U { Impl::cas128_t i; T t; - inline U(){}; + inline U() {} } assume, oldval, newval; #if defined(KOKKOS_ENABLE_RFO_PREFETCH) @@ -324,12 +321,12 @@ inline T atomic_fetch_add( template inline T atomic_fetch_add( volatile T* const dest, - typename Kokkos::Impl::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8) + typename std::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8) #if defined(KOKKOS_ENABLE_ASM) && defined(KOKKOS_ENABLE_ISA_X86_64) - && (sizeof(T) != 16) + && (sizeof(T) != 16) #endif - , - const T>::type& val) { + , + const T>::type& val) { while (!Impl::lock_address_host_space((void*)dest)) ; T return_val = *dest; @@ -390,11 +387,5 @@ __inline__ __device__ T atomic_fetch_add(volatile T* const, } #endif -// Simpler version of atomic_fetch_add without the fetch -template -KOKKOS_INLINE_FUNCTION void atomic_add(volatile T* const dest, const T src) { - atomic_fetch_add(dest, src); -} - } // namespace Kokkos #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp index 91da9fdcaa..c14749f1b7 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp @@ -93,8 +93,7 @@ __inline__ __device__ unsigned int atomic_fetch_sub(volatile double* const dest, template __inline__ __device__ T atomic_fetch_sub( volatile T* const dest, - typename Kokkos::Impl::enable_if::type - val) { + typename std::enable_if::type val) { union U { int i; T t; @@ -115,9 +114,9 @@ __inline__ __device__ T atomic_fetch_sub( template __inline__ __device__ T atomic_fetch_sub( volatile T* const dest, - typename Kokkos::Impl::enable_if< - sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int), - const T>::type val) { + typename std::enable_if::type val) { union U { unsigned long long int i; T t; @@ -138,10 +137,10 @@ __inline__ __device__ T atomic_fetch_sub( //---------------------------------------------------------------------------- template -__inline__ __device__ T atomic_fetch_sub( - volatile T* const dest, - typename Kokkos::Impl::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8), - const T>::type& val) { +__inline__ __device__ T +atomic_fetch_sub(volatile T* const dest, + typename std::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8), + const T>::type& val) { T return_val; // This is a way to (hopefully) avoid dead lock in a warp int done = 0; @@ -172,7 +171,7 @@ __inline__ __device__ T atomic_fetch_sub( #endif #endif //---------------------------------------------------------------------------- -#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS) +#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS) || !defined(KOKKOS_ENABLE_HIP_ATOMICS) #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS) @@ -214,8 +213,7 @@ inline unsigned long int atomic_fetch_sub( template inline T atomic_fetch_sub( volatile T* const dest, - typename Kokkos::Impl::enable_if::type - val) { + typename std::enable_if::type val) { union U { int i; T t; @@ -238,11 +236,10 @@ inline T atomic_fetch_sub( } template -inline T atomic_fetch_sub( - volatile T* const dest, - typename Kokkos::Impl::enable_if::type val) { +inline T atomic_fetch_sub(volatile T* const dest, + typename std::enable_if::type val) { #if defined(KOKKOS_ENABLE_RFO_PREFETCH) _mm_prefetch((const char*)dest, _MM_HINT_ET0); #endif @@ -269,8 +266,8 @@ inline T atomic_fetch_sub( template inline T atomic_fetch_sub( volatile T* const dest, - typename Kokkos::Impl::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8), - const T>::type& val) { + typename std::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8), + const T>::type& val) { #if defined(KOKKOS_ENABLE_RFO_PREFETCH) _mm_prefetch((const char*)dest, _MM_HINT_ET0); #endif @@ -321,12 +318,6 @@ __inline__ __device__ T atomic_fetch_sub(volatile T* const, } #endif -// Simpler version of atomic_fetch_sub without the fetch -template -KOKKOS_INLINE_FUNCTION void atomic_sub(volatile T* const dest, const T src) { - atomic_fetch_sub(dest, src); -} - } // namespace Kokkos #include diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp index 160a4e7921..49ee86b2c4 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp @@ -155,9 +155,9 @@ struct RShiftOper { template KOKKOS_INLINE_FUNCTION T atomic_fetch_oper( const Oper& op, volatile T* const dest, - typename Kokkos::Impl::enable_if< - sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int), - const T>::type val) { + typename std::enable_if::type val) { union U { unsigned long long int i; T t; @@ -179,9 +179,9 @@ KOKKOS_INLINE_FUNCTION T atomic_fetch_oper( template KOKKOS_INLINE_FUNCTION T atomic_oper_fetch( const Oper& op, volatile T* const dest, - typename Kokkos::Impl::enable_if< - sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int), - const T>::type val) { + typename std::enable_if::type val) { union U { unsigned long long int i; T t; @@ -192,7 +192,7 @@ KOKKOS_INLINE_FUNCTION T atomic_oper_fetch( do { assume.i = oldval.i; - newval.t = Oper::apply(assume.t, val); + newval.t = op.apply(assume.t, val); oldval.i = Kokkos::atomic_compare_exchange((unsigned long long int*)dest, assume.i, newval.i); } while (assume.i != oldval.i); @@ -203,8 +203,7 @@ KOKKOS_INLINE_FUNCTION T atomic_oper_fetch( template KOKKOS_INLINE_FUNCTION T atomic_fetch_oper( const Oper& op, volatile T* const dest, - typename Kokkos::Impl::enable_if::type - val) { + typename std::enable_if::type val) { union U { int i; T t; @@ -225,8 +224,7 @@ KOKKOS_INLINE_FUNCTION T atomic_fetch_oper( template KOKKOS_INLINE_FUNCTION T atomic_oper_fetch( const Oper& op, volatile T* const dest, - typename Kokkos::Impl::enable_if::type - val) { + typename std::enable_if::type val) { union U { int i; T t; @@ -237,7 +235,7 @@ KOKKOS_INLINE_FUNCTION T atomic_oper_fetch( do { assume.i = oldval.i; - newval.t = Oper::apply(assume.t, val); + newval.t = op.apply(assume.t, val); oldval.i = Kokkos::atomic_compare_exchange((int*)dest, assume.i, newval.i); } while (assume.i != oldval.i); @@ -247,13 +245,13 @@ KOKKOS_INLINE_FUNCTION T atomic_oper_fetch( template KOKKOS_INLINE_FUNCTION T atomic_fetch_oper( const Oper& op, volatile T* const dest, - typename Kokkos::Impl::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8), - const T>::type val) { + typename std::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8), const T>::type + val) { #ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST while (!Impl::lock_address_host_space((void*)dest)) ; T return_val = *dest; - *dest = Oper::apply(return_val, val); + *dest = op.apply(return_val, val); Impl::unlock_address_host_space((void*)dest); return return_val; #elif defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA) @@ -271,8 +269,7 @@ KOKKOS_INLINE_FUNCTION T atomic_fetch_oper( if (!done) { if (Impl::lock_address_cuda_space((void*)dest)) { return_val = *dest; - *dest = Oper::apply(return_val, val); - ; + *dest = op.apply(return_val, val); Impl::unlock_address_cuda_space((void*)dest); done = 1; } @@ -284,24 +281,44 @@ KOKKOS_INLINE_FUNCTION T atomic_fetch_oper( #endif } return return_val; +#elif defined(__HIP_DEVICE_COMPILE__) + // FIXME_HIP + Kokkos::abort("atomic_fetch_oper not implemented for large types."); + T return_val = *dest; + int done = 0; + unsigned int active = __ballot(1); + unsigned int done_active = 0; + while (active != done_active) { + if (!done) { + // if (Impl::lock_address_hip_space((void*)dest)) + { + return_val = *dest; + *dest = op.apply(return_val, val); + // Impl::unlock_address_hip_space((void*)dest); + done = 1; + } + } + done_active = __ballot(done); + } + return return_val; #endif } template -KOKKOS_INLINE_FUNCTION T atomic_oper_fetch( - const Oper& op, volatile T* const dest, - typename Kokkos::Impl::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8) +KOKKOS_INLINE_FUNCTION T +atomic_oper_fetch(const Oper& op, volatile T* const dest, + typename std::enable_if<(sizeof(T) != 4) && (sizeof(T) != 8) #if defined(KOKKOS_ENABLE_ASM) && \ defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) - && (sizeof(T) != 16) + && (sizeof(T) != 16) #endif - , - const T>::type& val) { + , + const T>::type& val) { #ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST while (!Impl::lock_address_host_space((void*)dest)) ; - T return_val = Oper::apply(*dest, val); + T return_val = op.apply(*dest, val); *dest = return_val; Impl::unlock_address_host_space((void*)dest); return return_val; @@ -319,7 +336,7 @@ KOKKOS_INLINE_FUNCTION T atomic_oper_fetch( while (active != done_active) { if (!done) { if (Impl::lock_address_cuda_space((void*)dest)) { - return_val = Oper::apply(*dest, val); + return_val = op.apply(*dest, val); *dest = return_val; Impl::unlock_address_cuda_space((void*)dest); done = 1; @@ -332,6 +349,26 @@ KOKKOS_INLINE_FUNCTION T atomic_oper_fetch( #endif } return return_val; +#elif defined(__HIP_DEVICE_COMPILE__) + // FIXME_HIP + Kokkos::abort("atomic_oper_fetch not implemented for large types."); + T return_val; + int done = 0; + unsigned int active = __ballot(1); + unsigned int done_active = 0; + while (active != done_active) { + if (!done) { + // if (Impl::lock_address_hip_space((void*)dest)) + { + return_val = op.apply(*dest, val); + *dest = return_val; + // Impl::unlock_address_hip_space((void*)dest); + done = 1; + } + } + done_active = __ballot(done); + } + return return_val; #endif } @@ -454,5 +491,27 @@ KOKKOS_INLINE_FUNCTION T atomic_rshift_fetch(volatile T* const dest, dest, val); } +#ifdef _WIN32 +template +KOKKOS_INLINE_FUNCTION T atomic_add_fetch(volatile T* const dest, const T val) { + return Impl::atomic_oper_fetch(Impl::AddOper(), dest, val); +} + +template +KOKKOS_INLINE_FUNCTION T atomic_sub_fetch(volatile T* const dest, const T val) { + return Impl::atomic_oper_fetch(Impl::SubOper(), dest, val); +} + +template +KOKKOS_INLINE_FUNCTION T atomic_fetch_add(volatile T* const dest, const T val) { + return Impl::atomic_fetch_oper(Impl::AddOper(), dest, val); +} + +template +KOKKOS_INLINE_FUNCTION T atomic_fetch_sub(volatile T* const dest, const T val) { + return Impl::atomic_fetch_oper(Impl::SubOper(), dest, val); +} +#endif + } // namespace Kokkos #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic_Secondary.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic_Secondary.hpp new file mode 100644 index 0000000000..9d0172b653 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic_Secondary.hpp @@ -0,0 +1,76 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#if defined(KOKKOS_ATOMIC_HPP) && !defined(KOKKOS_ATOMIC_GENERIC_SECONDARY_HPP) +#define KOKKOS_ATOMIC_GENERIC_SECONDARY_HPP +#include + +namespace Kokkos { + +#ifndef KOKKOS_ENABLE_SERIAL_ATOMICS +template +KOKKOS_INLINE_FUNCTION T atomic_exchange(volatile T* const dest, const T val) { + T oldval = *dest; + T assume; + do { + assume = oldval; + oldval = atomic_compare_exchange(dest, assume, val); + } while (assume != oldval); + + return oldval; +} +#endif + +template +KOKKOS_INLINE_FUNCTION void atomic_add(volatile T* const dest, const T val) { + (void)atomic_fetch_add(dest, val); +} + +template +KOKKOS_INLINE_FUNCTION void atomic_sub(volatile T* const dest, const T val) { + (void)atomic_fetch_sub(dest, val); +} + +} // namespace Kokkos +#endif diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp index f0ffebef9a..65630aa84c 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp @@ -91,6 +91,7 @@ KOKKOS_INLINE_FUNCTION void atomic_increment(volatile short* a) { #endif } +#ifndef _WIN32 template <> KOKKOS_INLINE_FUNCTION void atomic_increment(volatile int* a) { #if defined(KOKKOS_ENABLE_ASM) && defined(KOKKOS_ENABLE_ISA_X86_64) && \ @@ -109,6 +110,7 @@ KOKKOS_INLINE_FUNCTION void atomic_increment(volatile int* a) { Kokkos::atomic_fetch_add(a, int(1)); #endif } +#endif template <> KOKKOS_INLINE_FUNCTION void atomic_increment( diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Load.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Load.hpp index 6b4c82b620..f3b77a2976 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Load.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Load.hpp @@ -125,8 +125,7 @@ __device__ __inline__ T _relaxed_atomic_load_impl( void const**>::type = nullptr) { T rv{}; // TODO remove a copy operation here? - Kokkos::Impl::atomic_oper_fetch(NoOpOper{}, &rv, rv); - return rv; + return Kokkos::Impl::atomic_oper_fetch(NoOpOper{}, ptr, rv); } template @@ -168,6 +167,14 @@ inline T _atomic_load(T* ptr, MemoryOrder) { return *ptr; } +#elif defined(KOKKOS_ENABLE_WINDOWS_ATOMICS) + +template +inline T _atomic_load(T* ptr, MemoryOrder) { + atomic_compare_exchange(ptr, 0, 0); + return *ptr; +} + #endif // end of all atomic implementations template @@ -189,7 +196,7 @@ KOKKOS_FORCEINLINE_FUNCTION T atomic_load(T* ptr, } template -KOKKOS_FORCEINLINE_FUNCTION T atomic_load(T* ptr, +KOKKOS_FORCEINLINE_FUNCTION T atomic_load(T* /*ptr*/, Impl::memory_order_release_t) { static_assert( sizeof(T) == 0, // just something that will always be false, but only on @@ -198,7 +205,7 @@ KOKKOS_FORCEINLINE_FUNCTION T atomic_load(T* ptr, } template -KOKKOS_FORCEINLINE_FUNCTION T atomic_load(T* ptr, +KOKKOS_FORCEINLINE_FUNCTION T atomic_load(T* /*ptr*/, Impl::memory_order_acq_rel_t) { static_assert( sizeof(T) == 0, // just something that will always be false, but only on diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_MinMax.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_MinMax.hpp new file mode 100644 index 0000000000..8a886d0a77 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_MinMax.hpp @@ -0,0 +1,223 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#if defined(KOKKOS_ATOMIC_HPP) && !defined(KOKKOS_ATOMIC_MINMAX_HPP) +#define KOKKOS_ATOMIC_MINMAX_HPP + +namespace Kokkos { + +//---------------------------------------------------------------------------- + +#if defined(KOKKOS_ENABLE_CUDA) +#if defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) + +// Support for int, unsigned int, unsigned long long int, and float + +// Atomic_fetch_{min,max} + +#ifdef KOKKOS_IMPL_CUDA_CLANG_WORKAROUND + +// Host implementations for CLANG compiler + +inline __host__ int atomic_fetch_min(volatile int* const dest, const int val) { + return Impl::atomic_fetch_oper(Impl::MinOper(), dest, + val); +} + +inline __host__ unsigned int atomic_fetch_min(volatile unsigned int* const dest, + const unsigned int val) { + return Impl::atomic_fetch_oper( + Impl::MinOper(), dest, val); +} + +inline __host__ unsigned long long int atomic_fetch_min( + volatile unsigned long long int* const dest, + const unsigned long long int val) { + return Impl::atomic_fetch_oper(Impl::MinOper(), + dest, val); +} + +inline __host__ int atomic_fetch_max(volatile int* const dest, const int val) { + return Impl::atomic_fetch_oper(Impl::MaxOper(), dest, + val); +} + +inline __host__ unsigned int atomic_fetch_max(volatile unsigned int* const dest, + const unsigned int val) { + return Impl::atomic_fetch_oper( + Impl::MaxOper(), dest, val); +} + +inline __host__ unsigned long long int atomic_fetch_max( + volatile unsigned long long int* const dest, + const unsigned long long int val) { + return Impl::atomic_fetch_oper(Impl::MaxOper(), + dest, val); +} + +#endif + +inline __device__ int atomic_fetch_min(volatile int* const dest, + const int val) { + return atomicMin((int*)dest, val); +} + +inline __device__ unsigned int atomic_fetch_min( + volatile unsigned int* const dest, const unsigned int val) { + return atomicMin((unsigned int*)dest, val); +} + +inline __device__ unsigned long long int atomic_fetch_min( + volatile unsigned long long int* const dest, + const unsigned long long int val) { + return atomicMin((unsigned long long int*)dest, val); +} + +inline __device__ int atomic_fetch_max(volatile int* const dest, + const int val) { + return atomicMax((int*)dest, val); +} + +inline __device__ unsigned int atomic_fetch_max( + volatile unsigned int* const dest, const unsigned int val) { + return atomicMax((unsigned int*)dest, val); +} + +inline __device__ unsigned long long int atomic_fetch_max( + volatile unsigned long long int* const dest, + const unsigned long long int val) { + return atomicMax((unsigned long long int*)dest, val); +} + +// Atomic_{min,max}_fetch + +#ifdef KOKKOS_IMPL_CUDA_CLANG_WORKAROUND + +// Host implementations for CLANG compiler + +inline __host__ int atomic_min_fetch(volatile int* const dest, const int val) { + return Impl::atomic_oper_fetch(Impl::MinOper(), dest, + val); +} + +inline __host__ unsigned int atomic_min_fetch(volatile unsigned int* const dest, + const unsigned int val) { + return Impl::atomic_oper_fetch( + Impl::MinOper(), dest, val); +} + +inline __host__ unsigned long long int atomic_min_fetch( + volatile unsigned long long int* const dest, + const unsigned long long int val) { + return Impl::atomic_oper_fetch(Impl::MinOper(), + dest, val); +} + +inline __host__ int atomic_max_fetch(volatile int* const dest, const int val) { + return Impl::atomic_oper_fetch(Impl::MaxOper(), dest, + val); +} + +inline __host__ unsigned int atomic_max_fetch(volatile unsigned int* const dest, + const unsigned int val) { + return Impl::atomic_oper_fetch( + Impl::MaxOper(), dest, val); +} + +inline __host__ unsigned long long int atomic_max_fetch( + volatile unsigned long long int* const dest, + const unsigned long long int val) { + return Impl::atomic_oper_fetch(Impl::MaxOper(), + dest, val); +} +#endif + +inline __device__ int atomic_min_fetch(volatile int* const dest, + const int val) { + const int old = atomicMin((int*)dest, val); + return old < val ? old : val; +} + +inline __device__ unsigned int atomic_min_fetch( + volatile unsigned int* const dest, const unsigned int val) { + const unsigned int old = atomicMin((unsigned int*)dest, val); + return old < val ? old : val; +} + +inline __device__ unsigned long long int atomic_min_fetch( + volatile unsigned long long int* const dest, + const unsigned long long int val) { + const unsigned long long old = atomicMin((unsigned long long*)dest, val); + return old < val ? old : val; +} + +inline __device__ int atomic_max_fetch(volatile int* const dest, + const int val) { + const int old = atomicMax((int*)dest, val); + return old >= val ? old : val; +} + +inline __device__ unsigned int atomic_max_fetch( + volatile unsigned int* const dest, const unsigned int val) { + const unsigned int old = atomicMax((unsigned int*)dest, val); + return old >= val ? old : val; +} + +inline __device__ unsigned long long int atomic_max_fetch( + volatile unsigned long long int* const dest, + const unsigned long long int val) { + const unsigned long long old = atomicMax((unsigned long long*)dest, val); + return old >= val ? old : val; +} + +#endif +#endif +} // namespace Kokkos + +#endif diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Store.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Store.hpp index 6cd246e3ae..264d6beaf5 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Store.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Store.hpp @@ -164,6 +164,13 @@ inline void _atomic_store(T* ptr, T val, MemoryOrder) { *ptr = val; } +#elif defined(KOKKOS_ENABLE_WINDOWS_ATOMICS) + +template +inline void _atomic_store(T* ptr, T val, MemoryOrder) { + atomic_exchange(ptr, val); +} + #endif // end of all atomic implementations template @@ -185,7 +192,7 @@ KOKKOS_FORCEINLINE_FUNCTION void atomic_store(T* ptr, T val, } template -KOKKOS_FORCEINLINE_FUNCTION void atomic_store(T* ptr, T val, +KOKKOS_FORCEINLINE_FUNCTION void atomic_store(T* /*ptr*/, T /*val*/, Impl::memory_order_acquire_t) { static_assert( sizeof(T) == 0, // just something that will always be false, but only on @@ -194,7 +201,7 @@ KOKKOS_FORCEINLINE_FUNCTION void atomic_store(T* ptr, T val, } template -KOKKOS_FORCEINLINE_FUNCTION void atomic_store(T* ptr, T val, +KOKKOS_FORCEINLINE_FUNCTION void atomic_store(T* /*ptr*/, T /*val*/, Impl::memory_order_acq_rel_t) { static_assert( sizeof(T) == 0, // just something that will always be false, but only on @@ -205,7 +212,7 @@ KOKKOS_FORCEINLINE_FUNCTION void atomic_store(T* ptr, T val, template KOKKOS_FORCEINLINE_FUNCTION void atomic_store(T* ptr, T val) { // relaxed by default! - _atomic_store(ptr, Impl::memory_order_relaxed); + _atomic_store(ptr, val, Impl::memory_order_relaxed); } } // end namespace Impl diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp index bfe9bcd0b3..c3719bed22 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp @@ -347,7 +347,7 @@ class AtomicViewDataHandle { typename ViewTraits::value_type* ptr; KOKKOS_INLINE_FUNCTION - AtomicViewDataHandle() : ptr(NULL) {} + AtomicViewDataHandle() : ptr(nullptr) {} KOKKOS_INLINE_FUNCTION AtomicViewDataHandle(typename ViewTraits::value_type* ptr_) : ptr(ptr_) {} diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Windows.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Windows.hpp index 25230982ec..c5d3466c6c 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Windows.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Windows.hpp @@ -52,6 +52,8 @@ #include #include +#undef VOID + namespace Kokkos { namespace Impl { #ifdef _MSC_VER @@ -74,14 +76,43 @@ __attribute__((aligned(16))) template KOKKOS_INLINE_FUNCTION T atomic_compare_exchange( volatile T* const dest, const T& compare, - typename Kokkos::Impl::enable_if::type - val) { + typename std::enable_if::type val) { union U { - LONG i; + CHAR i; + T t; + KOKKOS_INLINE_FUNCTION U(){}; + } tmp; + + tmp.i = _InterlockedCompareExchange8((CHAR*)dest, *((CHAR*)&val), + *((CHAR*)&compare)); + return tmp.t; +} + +template +KOKKOS_INLINE_FUNCTION T atomic_compare_exchange( + volatile T* const dest, const T& compare, + typename std::enable_if::type val) { + union U { + SHORT i; T t; KOKKOS_INLINE_FUNCTION U(){}; } tmp; + tmp.i = _InterlockedCompareExchange16((SHORT*)dest, *((SHORT*)&val), + *((SHORT*)&compare)); + return tmp.t; +} + +template +KOKKOS_INLINE_FUNCTION T atomic_compare_exchange( + volatile T* const dest, const T& compare, + typename std::enable_if::type val) { + union U { + LONG i; + T t; + KOKKOS_INLINE_FUNCTION U() {} + } tmp; + tmp.i = _InterlockedCompareExchange((LONG*)dest, *((LONG*)&val), *((LONG*)&compare)); return tmp.t; @@ -90,12 +121,12 @@ KOKKOS_INLINE_FUNCTION T atomic_compare_exchange( template KOKKOS_INLINE_FUNCTION T atomic_compare_exchange( volatile T* const dest, const T& compare, - typename Kokkos::Impl::enable_if::type val) { + typename std::enable_if::type + val) { union U { LONGLONG i; T t; - KOKKOS_INLINE_FUNCTION U(){}; + KOKKOS_INLINE_FUNCTION U() {} } tmp; tmp.i = _InterlockedCompareExchange64((LONGLONG*)dest, *((LONGLONG*)&val), @@ -106,18 +137,19 @@ KOKKOS_INLINE_FUNCTION T atomic_compare_exchange( template KOKKOS_INLINE_FUNCTION T atomic_compare_exchange( volatile T* const dest, const T& compare, - typename Kokkos::Impl::enable_if::type val) { + typename std::enable_if::type + val) { + T compare_and_result(compare); union U { Impl::cas128_t i; T t; KOKKOS_INLINE_FUNCTION U(){}; - } tmp, newval; + } newval; newval.t = val; _InterlockedCompareExchange128((LONGLONG*)dest, newval.i.upper, - newval.i.lower, ((LONGLONG*)&compare)); - tmp.t = dest; - return tmp.t; + newval.i.lower, + ((LONGLONG*)&compare_and_result)); + return compare_and_result; } template @@ -127,117 +159,6 @@ KOKKOS_INLINE_FUNCTION T atomic_compare_exchange_strong(volatile T* const dest, return atomic_compare_exchange(dest, compare, val); } -template -T atomic_fetch_or(volatile T* const dest, const T val) { - T oldval = *dest; - T assume; - do { - assume = oldval; - T newval = val | oldval; - oldval = atomic_compare_exchange(dest, assume, newval); - } while (assume != oldval); - - return oldval; -} - -template -T atomic_fetch_and(volatile T* const dest, const T val) { - T oldval = *dest; - T assume; - do { - assume = oldval; - T newval = val & oldval; - oldval = atomic_compare_exchange(dest, assume, newval); - } while (assume != oldval); - - return oldval; -} - -template -T atomic_fetch_add(volatile T* const dest, const T val) { - T oldval = *dest; - T assume; - do { - assume = oldval; - T newval = val + oldval; - oldval = atomic_compare_exchange(dest, assume, newval); - } while (assume != oldval); - - return oldval; -} - -template -T atomic_fetch_sub(volatile T* const dest, const T val) { - T oldval = *dest; - T assume; - do { - assume = oldval; - T newval = val - oldval; - oldval = atomic_compare_exchange(dest, assume, newval); - } while (assume != oldval); - - return oldval; -} - -template -T atomic_exchange(volatile T* const dest, const T val) { - T oldval = *dest; - T assume; - do { - assume = oldval; - oldval = atomic_compare_exchange(dest, assume, val); - } while (assume != oldval); - - return oldval; -} - -template -void atomic_or(volatile T* const dest, const T val) { - atomic_fetch_or(dest, val); -} - -template -void atomic_and(volatile T* const dest, const T val) { - atomic_fetch_and(dest, val); -} - -template -void atomic_add(volatile T* const dest, const T val) { - atomic_fetch_add(dest, val); -} - -template -void atomic_sub(volatile T* const dest, const T val) { - atomic_fetch_sub(dest, val); -} - -template -void atomic_assign(volatile T* const dest, const T val) { - atomic_fetch_exchange(dest, val); -} - -template -T atomic_increment(volatile T* const dest) { - T oldval = *dest; - T assume; - do { - assume = oldval; - T newval = assume++; - oldval = atomic_compare_exchange(dest, assume, newval); - } while (assume != oldval); -} - -template -T atomic_decrement(volatile T* const dest) { - T oldval = *dest; - T assume; - do { - assume = oldval; - T newval = assume--; - oldval = atomic_compare_exchange(dest, assume, newval); - } while (assume != oldval); -} - } // namespace Kokkos #endif #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_ChaseLev.hpp b/lib/kokkos/core/src/impl/Kokkos_ChaseLev.hpp index bff0ed8315..e2283f11fd 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ChaseLev.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ChaseLev.hpp @@ -48,8 +48,7 @@ #define KOKKOS_IMPL_LOCKFREEDEQUE_HPP #include -#ifdef KOKKOS_ENABLE_TASKDAG // Note: implies CUDA_VERSION >= 8000 if using - // CUDA +#ifdef KOKKOS_ENABLE_TASKDAG #include @@ -191,11 +190,21 @@ struct ChaseLevDeque { return_value = *static_cast(a[b]); // relaxed load if (t == b) { /* single last element in the queue. */ - if (not Impl::atomic_compare_exchange_strong( +#ifdef _WIN32 + Kokkos::memory_fence(); + bool const success = + Kokkos::atomic_compare_exchange_strong(&m_top, t, t + 1); + Kokkos::memory_fence(); + if (!success) { + return_value = nullptr; + } +#else + if (!Impl::atomic_compare_exchange_strong( &m_top, t, t + 1, memory_order_seq_cst, memory_order_relaxed)) { /* failed race, someone else stole it */ return_value = nullptr; } +#endif m_bottom = b + 1; // memory order relaxed } } else { @@ -241,10 +250,20 @@ struct ChaseLevDeque { Kokkos::load_fence(); // TODO @tasking @memory_order DSH memory order // instead of fence return_value = *static_cast(a[t]); // relaxed - if (not Impl::atomic_compare_exchange_strong( +#ifdef _WIN32 + Kokkos::memory_fence(); + bool const success = + Kokkos::atomic_compare_exchange_strong(&m_top, t, t + 1); + Kokkos::memory_fence(); + if (!success) { + return_value = nullptr; + } +#else + if (!Impl::atomic_compare_exchange_strong( &m_top, t, t + 1, memory_order_seq_cst, memory_order_relaxed)) { return_value = nullptr; } +#endif } return return_value; } diff --git a/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp b/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp index ad13fb7548..386b5918d0 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp @@ -75,7 +75,10 @@ uint64_t clock_tic(void) noexcept { #elif defined(__HCC_ACCELERATOR__) // Get clock register return hc::__clock_u64(); - +#elif defined(KOKKOS_ENABLE_OPENMPTARGET) + return (uint64_t)std::chrono::high_resolution_clock::now() + .time_since_epoch() + .count(); #elif defined(__i386__) || defined(__x86_64) // Return value of 64-bit hi-res clock register. diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp index 53f3fd9ce2..9640e0fccb 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp @@ -50,19 +50,122 @@ #include #include #include +#include +#include #include +#ifndef _WIN32 #include +#endif //---------------------------------------------------------------------------- - namespace { bool g_is_initialized = false; bool g_show_warnings = true; -std::stack > finalize_hooks; +// When compiling with clang/LLVM and using the GNU (GCC) C++ Standard Library +// (any recent version between GCC 7.3 and GCC 9.2), std::deque SEGV's during +// the unwinding of the atexit(3C) handlers at program termination. However, +// this bug is not observable when building with GCC. +// As an added bonus, std::list provides constant insertion and +// deletion time complexity, which translates to better run-time performance. As +// opposed to std::deque which does not provide the same constant time +// complexity for inserts/removals, since std::deque is implemented as a +// segmented array. +using hook_function_type = std::function; +std::stack> finalize_hooks; } // namespace namespace Kokkos { namespace Impl { + +int get_ctest_gpu(const char* local_rank_str) { + auto const* ctest_kokkos_device_type = + std::getenv("CTEST_KOKKOS_DEVICE_TYPE"); + if (!ctest_kokkos_device_type) { + return 0; + } + + auto const* ctest_resource_group_count_str = + std::getenv("CTEST_RESOURCE_GROUP_COUNT"); + if (!ctest_resource_group_count_str) { + return 0; + } + + // Make sure rank is within bounds of resource groups specified by CTest + auto resource_group_count = std::atoi(ctest_resource_group_count_str); + auto local_rank = std::atoi(local_rank_str); + if (local_rank >= resource_group_count) { + std::ostringstream ss; + ss << "Error: local rank " << local_rank + << " is outside the bounds of resource groups provided by CTest. Raised" + << " by Kokkos::Impl::get_ctest_gpu()."; + throw_runtime_exception(ss.str()); + } + + // Get the resource types allocated to this resource group + std::ostringstream ctest_resource_group; + ctest_resource_group << "CTEST_RESOURCE_GROUP_" << local_rank; + std::string ctest_resource_group_name = ctest_resource_group.str(); + auto const* ctest_resource_group_str = + std::getenv(ctest_resource_group_name.c_str()); + if (!ctest_resource_group_str) { + std::ostringstream ss; + ss << "Error: " << ctest_resource_group_name << " is not specified. Raised" + << " by Kokkos::Impl::get_ctest_gpu()."; + throw_runtime_exception(ss.str()); + } + + // Look for the device type specified in CTEST_KOKKOS_DEVICE_TYPE + bool found_device = false; + std::string ctest_resource_group_cxx_str = ctest_resource_group_str; + std::istringstream instream(ctest_resource_group_cxx_str); + while (true) { + std::string devName; + std::getline(instream, devName, ','); + if (devName == ctest_kokkos_device_type) { + found_device = true; + break; + } + if (instream.eof() || devName.length() == 0) { + break; + } + } + + if (!found_device) { + std::ostringstream ss; + ss << "Error: device type '" << ctest_kokkos_device_type + << "' not included in " << ctest_resource_group_name + << ". Raised by Kokkos::Impl::get_ctest_gpu()."; + throw_runtime_exception(ss.str()); + } + + // Get the device ID + std::string ctest_device_type_upper = ctest_kokkos_device_type; + for (auto& c : ctest_device_type_upper) { + c = std::toupper(c); + } + ctest_resource_group << "_" << ctest_device_type_upper; + + std::string ctest_resource_group_id_name = ctest_resource_group.str(); + auto resource_str = std::getenv(ctest_resource_group_id_name.c_str()); + if (!resource_str) { + std::ostringstream ss; + ss << "Error: " << ctest_resource_group_id_name + << " is not specified. Raised by Kokkos::Impl::get_ctest_gpu()."; + throw_runtime_exception(ss.str()); + } + + auto const* comma = std::strchr(resource_str, ','); + if (!comma || strncmp(resource_str, "id:", 3)) { + std::ostringstream ss; + ss << "Error: invalid value of " << ctest_resource_group_id_name << ": '" + << resource_str << "'. Raised by Kokkos::Impl::get_ctest_gpu()."; + throw_runtime_exception(ss.str()); + } + + std::string id(resource_str + 3, comma - resource_str - 3); + return std::atoi(id.c_str()); +} + namespace { bool is_unsigned_int(const char* str) { @@ -74,7 +177,8 @@ bool is_unsigned_int(const char* str) { } return true; } -void initialize_internal(const InitArguments& args) { + +void initialize_backends(const InitArguments& args) { // This is an experimental setting // For KNL in Flat mode this variable should be set, so that // memkind allocates high bandwidth memory correctly. @@ -82,10 +186,6 @@ void initialize_internal(const InitArguments& args) { setenv("MEMKIND_HBW_NODES", "1", 0); #endif - if (args.disable_warnings) { - g_show_warnings = false; - } - // Protect declarations, to prevent "unused variable" warnings. #if defined(KOKKOS_ENABLE_OPENMP) || defined(KOKKOS_ENABLE_THREADS) || \ defined(KOKKOS_ENABLE_OPENMPTARGET) || defined(KOKKOS_ENABLE_HPX) @@ -94,25 +194,39 @@ void initialize_internal(const InitArguments& args) { #if defined(KOKKOS_ENABLE_THREADS) || defined(KOKKOS_ENABLE_OPENMPTARGET) const int use_numa = args.num_numa; #endif -#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_ROCM) +#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_ROCM) || \ + defined(KOKKOS_ENABLE_HIP) int use_gpu = args.device_id; const int ndevices = args.ndevices; const int skip_device = args.skip_device; // if the exact device is not set, but ndevices was given, assign round-robin // using on-node MPI rank - if (use_gpu < 0 && ndevices >= 0) { - auto local_rank_str = std::getenv("OMPI_COMM_WORLD_LOCAL_RANK"); // OpenMPI + if (use_gpu < 0) { + auto const* local_rank_str = + std::getenv("OMPI_COMM_WORLD_LOCAL_RANK"); // OpenMPI if (!local_rank_str) local_rank_str = std::getenv("MV2_COMM_WORLD_LOCAL_RANK"); // MVAPICH2 if (!local_rank_str) local_rank_str = std::getenv("SLURM_LOCALID"); // SLURM - if (local_rank_str) { - auto local_rank = std::atoi(local_rank_str); - use_gpu = local_rank % ndevices; - } else { - // user only gave us ndevices, but the MPI environment variable wasn't - // set. start with GPU 0 at this point - use_gpu = 0; + + auto const* ctest_kokkos_device_type = + std::getenv("CTEST_KOKKOS_DEVICE_TYPE"); // CTest + auto const* ctest_resource_group_count_str = + std::getenv("CTEST_RESOURCE_GROUP_COUNT"); // CTest + if (ctest_kokkos_device_type && ctest_resource_group_count_str && + local_rank_str) { + // Use the device assigned by CTest + use_gpu = get_ctest_gpu(local_rank_str); + } else if (ndevices >= 0) { + // Use the device assigned by the rank + if (local_rank_str) { + auto local_rank = std::atoi(local_rank_str); + use_gpu = local_rank % ndevices; + } else { + // user only gave use ndevices, but the MPI environment variable wasn't + // set. start with GPU 0 at this point + use_gpu = 0; + } } // shift assignments over by one so no one is assigned to "skip_device" if (use_gpu >= skip_device) ++use_gpu; @@ -199,17 +313,9 @@ void initialize_internal(const InitArguments& args) { #endif #if defined(KOKKOS_ENABLE_OPENMPTARGET) - if (Impl::is_same::value) { - if (num_threads > 0) { - if (use_numa > 0) { - Kokkos::Experimental::OpenMPTarget::initialize(num_threads, use_numa); - } else { - Kokkos::Experimental::OpenMPTarget::initialize(num_threads); - } - } else { - Kokkos::Experimental::OpenMPTarget::initialize(); - } + if (std::is_same::value) { + Kokkos::Experimental::OpenMPTarget().impl_initialize(); // std::cout << "Kokkos::initialize() fyi: OpenMP enabled and initialized" // << std::endl ; } else { @@ -254,6 +360,23 @@ void initialize_internal(const InitArguments& args) { } #endif +#if defined(KOKKOS_ENABLE_HIP) + if (std::is_same::value || + 0 < use_gpu) { + if (use_gpu > -1) { + Kokkos::Experimental::HIP::impl_initialize( + Kokkos::Experimental::HIP::SelectDevice(use_gpu)); + } else { + Kokkos::Experimental::HIP::impl_initialize(); + } + std::cout << "Kokkos::initialize() fyi: HIP enabled and initialized" + << std::endl; + } +#endif +} + +void initialize_profiling(const InitArguments&) { #if defined(KOKKOS_ENABLE_PROFILING) Kokkos::Profiling::initialize(); #else @@ -263,9 +386,23 @@ void initialize_internal(const InitArguments& args) { << std::endl; } #endif +} + +void pre_initialize_internal(const InitArguments& args) { + if (args.disable_warnings) g_show_warnings = false; +} + +void post_initialize_internal(const InitArguments& args) { + initialize_profiling(args); g_is_initialized = true; } +void initialize_internal(const InitArguments& args) { + pre_initialize_internal(args); + initialize_backends(args); + post_initialize_internal(args); +} + void finalize_internal(const bool all_spaces = false) { typename decltype(finalize_hooks)::size_type numSuccessfulCalls = 0; while (!finalize_hooks.empty()) { @@ -320,12 +457,20 @@ void finalize_internal(const bool all_spaces = false) { } #endif +#if defined(KOKKOS_ENABLE_HIP) + if (std::is_same::value || + all_spaces) { + if (Kokkos::Experimental::HIP::impl_is_initialized()) + Kokkos::Experimental::HIP::impl_finalize(); + } +#endif #if defined(KOKKOS_ENABLE_OPENMPTARGET) if (std::is_same::value || all_spaces) { - if (Kokkos::Experimental::OpenMPTarget::is_initialized()) - Kokkos::Experimental::OpenMPTarget::finalize(); + if (Kokkos::Experimental::OpenMPTarget().impl_is_initialized()) + Kokkos::Experimental::OpenMPTarget().impl_finalize(); } #endif @@ -380,23 +525,19 @@ void finalize_internal(const bool all_spaces = false) { void fence_internal() { #if defined(KOKKOS_ENABLE_CUDA) - if (std::is_same::value) { - Kokkos::Cuda::impl_static_fence(); - } + Kokkos::Cuda::impl_static_fence(); #endif #if defined(KOKKOS_ENABLE_ROCM) - if (std::is_same::value) { - Kokkos::Experimental::ROCm().fence(); - } + Kokkos::Experimental::ROCm().fence(); +#endif + +#if defined(KOKKOS_ENABLE_HIP) + Kokkos::Experimental::HIP().fence(); #endif #if defined(KOKKOS_ENABLE_OPENMP) - if (std::is_same::value || - std::is_same::value) { - Kokkos::OpenMP::impl_static_fence(); - } + Kokkos::OpenMP::impl_static_fence(); #endif #if defined(KOKKOS_ENABLE_HPX) @@ -404,18 +545,11 @@ void fence_internal() { #endif #if defined(KOKKOS_ENABLE_THREADS) - if (std::is_same::value || - std::is_same::value) { - Kokkos::Threads::impl_static_fence(); - } + Kokkos::Threads::impl_static_fence(); #endif #if defined(KOKKOS_ENABLE_SERIAL) - if (std::is_same::value || - std::is_same::value) { - Kokkos::Serial::impl_static_fence(); - } + Kokkos::Serial::impl_static_fence(); #endif } @@ -454,22 +588,31 @@ bool check_int_arg(char const* arg, char const* expected, int* value) { return true; } -} // namespace - -} // namespace Impl -} // namespace Kokkos - -//---------------------------------------------------------------------------- +void warn_deprecated_command_line_argument(std::string deprecated, + std::string valid) { + std::cerr + << "Warning: command line argument '" << deprecated + << "' is deprecated. Use '" << valid + << "' instead. Raised by Kokkos::initialize(int narg, char* argc[])." + << std::endl; +} -namespace Kokkos { +unsigned get_process_id() { +#ifdef _WIN32 + return unsigned(GetCurrentProcessId()); +#else + return unsigned(getpid()); +#endif +} -void initialize(int& narg, char* arg[]) { - int num_threads = -1; - int numa = -1; - int device = -1; - int ndevices = -1; - int skip_device = 9999; - bool disable_warnings = false; +void parse_command_line_arguments(int& narg, char* arg[], + InitArguments& arguments) { + auto& num_threads = arguments.num_threads; + auto& numa = arguments.num_numa; + auto& device = arguments.device_id; + auto& ndevices = arguments.ndevices; + auto& skip_device = arguments.skip_device; + auto& disable_warnings = arguments.disable_warnings; int kokkos_threads_found = 0; int kokkos_numa_found = 0; @@ -479,76 +622,97 @@ void initialize(int& narg, char* arg[]) { int iarg = 0; while (iarg < narg) { - if (Impl::check_int_arg(arg[iarg], "--kokkos-threads", &num_threads)) { + if (check_int_arg(arg[iarg], "--kokkos-threads", &num_threads)) { for (int k = iarg; k < narg - 1; k++) { arg[k] = arg[k + 1]; } kokkos_threads_found = 1; narg--; } else if (!kokkos_threads_found && - Impl::check_int_arg(arg[iarg], "--threads", &num_threads)) { + check_int_arg(arg[iarg], "--threads", &num_threads)) { iarg++; - } else if (Impl::check_int_arg(arg[iarg], "--kokkos-numa", &numa)) { + } else if (check_int_arg(arg[iarg], "--kokkos-numa", &numa)) { for (int k = iarg; k < narg - 1; k++) { arg[k] = arg[k + 1]; } kokkos_numa_found = 1; narg--; } else if (!kokkos_numa_found && - Impl::check_int_arg(arg[iarg], "--numa", &numa)) { + check_int_arg(arg[iarg], "--numa", &numa)) { iarg++; - } else if (Impl::check_int_arg(arg[iarg], "--kokkos-device", &device)) { + } else if (check_int_arg(arg[iarg], "--kokkos-device-id", &device) || + check_int_arg(arg[iarg], "--kokkos-device", &device)) { + if (check_arg(arg[iarg], "--kokkos-device")) { + warn_deprecated_command_line_argument("--kokkos-device", + "--kokkos-device-id"); + } for (int k = iarg; k < narg - 1; k++) { arg[k] = arg[k + 1]; } kokkos_device_found = 1; narg--; } else if (!kokkos_device_found && - Impl::check_int_arg(arg[iarg], "--device", &device)) { + (check_int_arg(arg[iarg], "--device-id", &device) || + check_int_arg(arg[iarg], "--device", &device))) { + if (check_arg(arg[iarg], "--device")) { + warn_deprecated_command_line_argument("--device", "--device-id"); + } iarg++; - } else if (Impl::check_arg(arg[iarg], "--kokkos-ndevices") || - Impl::check_arg(arg[iarg], "--ndevices")) { + } else if (check_arg(arg[iarg], "--kokkos-num-devices") || + check_arg(arg[iarg], "--num-devices") || + check_arg(arg[iarg], "--kokkos-ndevices") || + check_arg(arg[iarg], "--ndevices")) { + if (check_arg(arg[iarg], "--ndevices")) { + warn_deprecated_command_line_argument("--ndevices", "--num-devices"); + } + if (check_arg(arg[iarg], "--kokkos-ndevices")) { + warn_deprecated_command_line_argument("--kokkos-ndevices", + "--kokkos-num-devices"); + } // Find the number of device (expecting --device=XX) - if (!((strncmp(arg[iarg], "--kokkos-ndevices=", 18) == 0) || + if (!((strncmp(arg[iarg], "--kokkos-num-devices=", 21) == 0) || + (strncmp(arg[iarg], "--num-ndevices=", 14) == 0) || + (strncmp(arg[iarg], "--kokkos-ndevices=", 18) == 0) || (strncmp(arg[iarg], "--ndevices=", 11) == 0))) - Impl::throw_runtime_exception( + throw_runtime_exception( "Error: expecting an '=INT[,INT]' after command line argument " - "'--ndevices/--kokkos-ndevices'. Raised by Kokkos::initialize(int " - "narg, char* argc[])."); + "'--num-devices/--kokkos-num-devices'. Raised by " + "Kokkos::initialize(int narg, char* argc[])."); char* num1 = strchr(arg[iarg], '=') + 1; char* num2 = strpbrk(num1, ","); - int num1_len = num2 == NULL ? strlen(num1) : num2 - num1; + int num1_len = num2 == nullptr ? strlen(num1) : num2 - num1; char* num1_only = new char[num1_len + 1]; strncpy(num1_only, num1, num1_len); num1_only[num1_len] = 0; - if (!Impl::is_unsigned_int(num1_only) || (strlen(num1_only) == 0)) { - Impl::throw_runtime_exception( + if (!is_unsigned_int(num1_only) || (strlen(num1_only) == 0)) { + throw_runtime_exception( "Error: expecting an integer number after command line argument " - "'--kokkos-ndevices'. Raised by Kokkos::initialize(int narg, char* " - "argc[])."); + "'--kokkos-numdevices'. Raised by " + "Kokkos::initialize(int narg, char* argc[])."); } - if ((strncmp(arg[iarg], "--kokkos-ndevices", 17) == 0) || - !kokkos_ndevices_found) + if (check_arg(arg[iarg], "--kokkos-num-devices") || + check_arg(arg[iarg], "--kokkos-ndevices") || !kokkos_ndevices_found) ndevices = atoi(num1_only); delete[] num1_only; - if (num2 != NULL) { - if ((!Impl::is_unsigned_int(num2 + 1)) || (strlen(num2) == 1)) - Impl::throw_runtime_exception( + if (num2 != nullptr) { + if ((!is_unsigned_int(num2 + 1)) || (strlen(num2) == 1)) + throw_runtime_exception( "Error: expecting an integer number after command line argument " - "'--kokkos-ndevices=XX,'. Raised by Kokkos::initialize(int narg, " - "char* argc[])."); + "'--kokkos-num-devices=XX,'. Raised by " + "Kokkos::initialize(int narg, char* argc[])."); - if ((strncmp(arg[iarg], "--kokkos-ndevices", 17) == 0) || - !kokkos_ndevices_found) + if (check_arg(arg[iarg], "--kokkos-num-devices") || + check_arg(arg[iarg], "--kokkos-ndevices") || !kokkos_ndevices_found) skip_device = atoi(num2 + 1); } - // Remove the --kokkos-ndevices argument from the list but leave - // --ndevices - if (strncmp(arg[iarg], "--kokkos-ndevices", 17) == 0) { + // Remove the --kokkos-num-devices argument from the list but leave + // --num-devices + if (check_arg(arg[iarg], "--kokkos-num-devices") || + check_arg(arg[iarg], "--kokkos-ndevices")) { for (int k = iarg; k < narg - 1; k++) { arg[k] = arg[k + 1]; } @@ -557,88 +721,45 @@ void initialize(int& narg, char* arg[]) { } else { iarg++; } - } else if (strcmp(arg[iarg], "--kokkos-disable-warnings") == 0) { + } else if (check_arg(arg[iarg], "--kokkos-disable-warnings")) { disable_warnings = true; for (int k = iarg; k < narg - 1; k++) { arg[k] = arg[k + 1]; } narg--; - } else if ((strcmp(arg[iarg], "--kokkos-help") == 0) || - (strcmp(arg[iarg], "--help") == 0)) { - std::cout << std::endl; - std::cout << "-----------------------------------------------------------" - "---------------------" - << std::endl; - std::cout << "-------------Kokkos command line " - "arguments--------------------------------------" - << std::endl; - std::cout << "-----------------------------------------------------------" - "---------------------" - << std::endl; - std::cout << "The following arguments exist also without prefix 'kokkos' " - "(e.g. --help)." - << std::endl; - std::cout << "The prefixed arguments will be removed from the list by " - "Kokkos::initialize()," - << std::endl; - std::cout << "the non-prefixed ones are not removed. Prefixed versions " - "take precedence over " - << std::endl; - std::cout << "non prefixed ones, and the last occurrence of an argument " - "overwrites prior" - << std::endl; - std::cout << "settings." << std::endl; - std::cout << std::endl; - std::cout << "--kokkos-help : print this message" - << std::endl; - std::cout - << "--kokkos-disable-warnings : disable kokkos warning messages" - << std::endl; - std::cout - << "--kokkos-threads=INT : specify total number of threads or" - << std::endl; - std::cout << " number of threads per NUMA " - "region if " - << std::endl; - std::cout << " used in conjunction with " - "'--numa' option. " - << std::endl; - std::cout << "--kokkos-numa=INT : specify number of NUMA " - "regions used by process." - << std::endl; - std::cout << "--kokkos-device=INT : specify device id to be used " - "by Kokkos. " - << std::endl; - std::cout << "--kokkos-ndevices=INT[,INT] : used when running MPI jobs. " - "Specify number of" - << std::endl; - std::cout << " devices per node to be used. " - "Process to device" - << std::endl; - std::cout << " mapping happens by obtaining " - "the local MPI rank" - << std::endl; - std::cout << " and assigning devices " - "round-robin. The optional" - << std::endl; - std::cout << " second argument allows for " - "an existing device" - << std::endl; - std::cout << " to be ignored. This is most " - "useful on workstations" - << std::endl; - std::cout << " with multiple GPUs of which " - "one is used to drive" - << std::endl; - std::cout << " screen output." << std::endl; - std::cout << std::endl; - std::cout << "-----------------------------------------------------------" - "---------------------" - << std::endl; - std::cout << std::endl; - - // Remove the --kokkos-help argument from the list but leave --ndevices - if (strcmp(arg[iarg], "--kokkos-help") == 0) { + } else if (check_arg(arg[iarg], "--kokkos-help") || + check_arg(arg[iarg], "--help")) { + auto const help_message = R"( + -------------------------------------------------------------------------------- + -------------Kokkos command line arguments-------------------------------------- + -------------------------------------------------------------------------------- + The following arguments exist also without prefix 'kokkos' (e.g. --help). + The prefixed arguments will be removed from the list by Kokkos::initialize(), + the non-prefixed ones are not removed. Prefixed versions take precedence over + non prefixed ones, and the last occurrence of an argument overwrites prior + settings. + + --kokkos-help : print this message + --kokkos-disable-warnings : disable kokkos warning messages + --kokkos-threads=INT : specify total number of threads or + number of threads per NUMA region if + used in conjunction with '--numa' option. + --kokkos-numa=INT : specify number of NUMA regions used by process. + --kokkos-device-id=INT : specify device id to be used by Kokkos. + --kokkos-num-devices=INT[,INT] : used when running MPI jobs. Specify number of + devices per node to be used. Process to device + mapping happens by obtaining the local MPI rank + and assigning devices round-robin. The optional + second argument allows for an existing device + to be ignored. This is most useful on workstations + with multiple GPUs of which one is used to drive + screen output. + -------------------------------------------------------------------------------- +)"; + std::cout << help_message << std::endl; + + // Remove the --kokkos-help argument from the list but leave --help + if (check_arg(arg[iarg], "--kokkos-help")) { for (int k = iarg; k < narg - 1; k++) { arg[k] = arg[k + 1]; } @@ -649,8 +770,16 @@ void initialize(int& narg, char* arg[]) { } else iarg++; } +} + +void parse_environment_variables(InitArguments& arguments) { + auto& num_threads = arguments.num_threads; + auto& numa = arguments.num_numa; + auto& device = arguments.device_id; + auto& ndevices = arguments.ndevices; + auto& skip_device = arguments.skip_device; + auto& disable_warnings = arguments.disable_warnings; - // Read environment variables char* endptr; auto env_num_threads_str = std::getenv("KOKKOS_NUM_THREADS"); if (env_num_threads_str != nullptr) { @@ -783,7 +912,7 @@ void initialize(int& narg, char* arg[]) { "Error: cannot KOKKOS_SKIP_DEVICE the only KOKKOS_RAND_DEVICE. " "Raised by Kokkos::initialize(int narg, char* argc[])."); - std::srand(getpid()); + std::srand(get_process_id()); while (device < 0) { int test_device = std::rand() % rdevices; if (test_device != skip_device) device = test_device; @@ -804,21 +933,40 @@ void initialize(int& narg, char* arg[]) { "KOKKOS_DISABLE_WARNINGS if both are set. Raised by " "Kokkos::initialize(int narg, char* argc[])."); } +} +} // namespace + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- + +namespace Kokkos { + +void initialize(int& narg, char* arg[]) { InitArguments arguments; - arguments.num_threads = num_threads; - arguments.num_numa = numa; - arguments.device_id = device; - arguments.ndevices = ndevices; - arguments.skip_device = skip_device; - arguments.disable_warnings = disable_warnings; + Impl::parse_command_line_arguments(narg, arg, arguments); + Impl::parse_environment_variables(arguments); Impl::initialize_internal(arguments); } -void initialize(const InitArguments& arguments) { +void initialize(InitArguments arguments) { + Impl::parse_environment_variables(arguments); Impl::initialize_internal(arguments); } +namespace Impl { + +void pre_initialize(const InitArguments& args) { + pre_initialize_internal(args); +} + +void post_initialize(const InitArguments& args) { + post_initialize_internal(args); +} +} // namespace Impl + void push_finalize_hook(std::function f) { finalize_hooks.push(f); } void finalize() { Impl::finalize_internal(); } @@ -833,6 +981,10 @@ void fence() { Impl::fence_internal(); } void print_configuration(std::ostream& out, const bool detail) { std::ostringstream msg; + msg << "Kokkos Version:" << std::endl; + msg << " " << KOKKOS_VERSION / 10000 << "." << (KOKKOS_VERSION % 10000) / 100 + << "." << KOKKOS_VERSION % 100 << std::endl; + msg << "Compiler:" << std::endl; #ifdef KOKKOS_COMPILER_APPLECC msg << " KOKKOS_COMPILER_APPLECC: " << KOKKOS_COMPILER_APPLECC << std::endl; @@ -882,6 +1034,12 @@ void print_configuration(std::ostream& out, const bool detail) { msg << "yes" << std::endl; #else msg << "no" << std::endl; +#endif + msg << " KOKKOS_ENABLE_HIP: "; +#ifdef KOKKOS_ENABLE_HIP + msg << "yes" << std::endl; +#else + msg << "no" << std::endl; #endif msg << " KOKKOS_ENABLE_OPENMP: "; #ifdef KOKKOS_ENABLE_OPENMP @@ -900,12 +1058,6 @@ void print_configuration(std::ostream& out, const bool detail) { msg << "yes" << std::endl; #else msg << "no" << std::endl; -#endif - msg << " KOKKOS_ENABLE_QTHREADS: "; -#ifdef KOKKOS_ENABLE_QTHREADS - msg << "yes" << std::endl; -#else - msg << "no" << std::endl; #endif msg << " KOKKOS_ENABLE_SERIAL: "; #ifdef KOKKOS_ENABLE_SERIAL @@ -921,20 +1073,20 @@ void print_configuration(std::ostream& out, const bool detail) { #else msg << "no" << std::endl; #endif - msg << " KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP: "; -#ifdef KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP + msg << " KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HIP: "; +#ifdef KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HIP msg << "yes" << std::endl; #else msg << "no" << std::endl; #endif - msg << " KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS: "; -#ifdef KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS + msg << " KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP: "; +#ifdef KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP msg << "yes" << std::endl; #else msg << "no" << std::endl; #endif - msg << " KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS: "; -#ifdef KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS + msg << " KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS: "; +#ifdef KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS msg << "yes" << std::endl; #else msg << "no" << std::endl; @@ -1131,12 +1283,25 @@ void print_configuration(std::ostream& out, const bool detail) { msg << "no" << std::endl; #endif +#endif + +#ifdef KOKKOS_ENABLE_HIP + msg << "HIP Options:" << std::endl; + msg << " KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE: "; +#ifdef KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE + msg << "yes" << std::endl; +#else + msg << "no" << std::endl; +#endif #endif msg << "\nRuntime Configuration:" << std::endl; #ifdef KOKKOS_ENABLE_CUDA Cuda::print_configuration(msg, detail); #endif +#ifdef KOKKOS_ENABLE_HIP + Experimental::HIP::print_configuration(msg, detail); +#endif #ifdef KOKKOS_ENABLE_OPENMP OpenMP::print_configuration(msg, detail); #endif @@ -1146,9 +1311,6 @@ void print_configuration(std::ostream& out, const bool detail) { #if defined(KOKKOS_ENABLE_THREADS) Threads::print_configuration(msg, detail); #endif -#ifdef KOKKOS_ENABLE_QTHREADS - Qthreads::print_configuration(msg, detail); -#endif #ifdef KOKKOS_ENABLE_SERIAL Serial::print_configuration(msg, detail); #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_EBO.hpp b/lib/kokkos/core/src/impl/Kokkos_EBO.hpp index 5adf4bd5f1..39e855a55e 100644 --- a/lib/kokkos/core/src/impl/Kokkos_EBO.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_EBO.hpp @@ -117,21 +117,21 @@ struct EBOBaseImpl { : EBOBaseImpl(_constexpr_14_workaround_no_device_tag{}, T(std::forward(args)...)) {} - KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION constexpr EBOBaseImpl(EBOBaseImpl const&) = default; - KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION constexpr EBOBaseImpl(EBOBaseImpl&&) = default; - KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION KOKKOS_CONSTEXPR_14 EBOBaseImpl& operator=(EBOBaseImpl const&) = default; - KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION KOKKOS_CONSTEXPR_14 EBOBaseImpl& operator=(EBOBaseImpl&&) = default; - KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION ~EBOBaseImpl() = default; KOKKOS_INLINE_FUNCTION @@ -184,21 +184,21 @@ struct EBOBaseImpl { // TODO @tasking @minor DSH noexcept in the right places? - KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION constexpr EBOBaseImpl(EBOBaseImpl const&) = default; - KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION constexpr EBOBaseImpl(EBOBaseImpl&&) noexcept = default; - KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION KOKKOS_CONSTEXPR_14 EBOBaseImpl& operator=(EBOBaseImpl const&) = default; - KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION KOKKOS_CONSTEXPR_14 EBOBaseImpl& operator=(EBOBaseImpl&&) = default; - KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION ~EBOBaseImpl() = default; KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.cpp b/lib/kokkos/core/src/impl/Kokkos_Error.cpp index 817c9a0581..a42b916f80 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Error.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_Error.cpp @@ -129,6 +129,8 @@ void Experimental::RawMemoryAllocationFailure::print_error_message( o << "cudaMallocManaged()."; break; case AllocationMechanism::CudaHostAlloc: o << "cudaHostAlloc()."; break; + case AllocationMechanism::HIPMalloc: o << "hipMalloc()."; break; + case AllocationMechanism::HIPHostMalloc: o << "hipHostMalloc()."; break; } append_additional_error_information(o); o << ")" << std::endl; diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.hpp b/lib/kokkos/core/src/impl/Kokkos_Error.hpp index 44f7771042..41be6737e7 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Error.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Error.hpp @@ -51,6 +51,9 @@ #ifdef KOKKOS_ENABLE_CUDA #include #endif +#ifdef KOKKOS_ENABLE_HIP +#include +#endif #ifndef KOKKOS_ABORT_MESSAGE_BUFFER_SIZE #define KOKKOS_ABORT_MESSAGE_BUFFER_SIZE 2048 @@ -87,7 +90,9 @@ class RawMemoryAllocationFailure : public std::bad_alloc { IntelMMAlloc, CudaMalloc, CudaMallocManaged, - CudaHostAlloc + CudaHostAlloc, + HIPMalloc, + HIPHostMalloc }; private: @@ -124,7 +129,7 @@ class RawMemoryAllocationFailure : public std::bad_alloc { const char *what() const noexcept override { if (m_failure_mode == FailureMode::OutOfMemoryError) { return "Memory allocation error: out of memory"; - } else if (m_failure_mode == FailureMode::OutOfMemoryError) { + } else if (m_failure_mode == FailureMode::AllocationNotAligned) { return "Memory allocation error: allocation result was under-aligned"; } @@ -164,11 +169,11 @@ KOKKOS_INLINE_FUNCTION void abort(const char *const message) { #if defined(KOKKOS_ENABLE_CUDA) && defined(__CUDA_ARCH__) Kokkos::Impl::cuda_abort(message); -#else -#if !defined(KOKKOS_ENABLE_OPENMPTARGET) && !defined(__HCC_ACCELERATOR__) +#elif defined(KOKKOS_ENABLE_HIP) && defined(__HIP_DEVICE_COMPILE__) + Kokkos::Impl::hip_abort(message); +#elif !defined(KOKKOS_ENABLE_OPENMPTARGET) && !defined(__HCC_ACCELERATOR__) Kokkos::Impl::host_abort(message); #endif -#endif } } // namespace Kokkos diff --git a/lib/kokkos/core/src/impl/Kokkos_FixedBufferMemoryPool.hpp b/lib/kokkos/core/src/impl/Kokkos_FixedBufferMemoryPool.hpp index a304e8eff2..2651229a70 100644 --- a/lib/kokkos/core/src/impl/Kokkos_FixedBufferMemoryPool.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_FixedBufferMemoryPool.hpp @@ -126,18 +126,19 @@ class FixedBlockSizeMemoryPool actual_size) { /* forwarding ctor, must be empty */ } - KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool() = default; - KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool&&) = - default; - KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool( - FixedBlockSizeMemoryPool const&) = default; - KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=( + KOKKOS_DEFAULTED_FUNCTION FixedBlockSizeMemoryPool() = default; + KOKKOS_DEFAULTED_FUNCTION FixedBlockSizeMemoryPool( FixedBlockSizeMemoryPool&&) = default; - KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=( + KOKKOS_DEFAULTED_FUNCTION FixedBlockSizeMemoryPool( + FixedBlockSizeMemoryPool const&) = default; + KOKKOS_DEFAULTED_FUNCTION FixedBlockSizeMemoryPool& operator=( + FixedBlockSizeMemoryPool&&) = default; + KOKKOS_DEFAULTED_FUNCTION FixedBlockSizeMemoryPool& operator=( FixedBlockSizeMemoryPool const&) = default; KOKKOS_INLINE_FUNCTION void* allocate(size_type alloc_size) const noexcept { + (void)alloc_size; KOKKOS_EXPECTS(alloc_size <= Size); auto free_idx_counter = Kokkos::atomic_fetch_add( (volatile size_type*)&m_first_free_idx, size_type(1)); @@ -161,7 +162,7 @@ class FixedBlockSizeMemoryPool } KOKKOS_INLINE_FUNCTION - void deallocate(void* ptr, size_type alloc_size) const noexcept { + void deallocate(void* ptr, size_type /*alloc_size*/) const noexcept { // figure out which block we are auto offset = intptr_t(ptr) - intptr_t(m_first_block); @@ -250,11 +251,11 @@ public: ) : FixedBlockSizeMemoryPool(mem_space, mempool_capacity / actual_size) { /* forwarding ctor, must be empty */ } - KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool() = default; - KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool&&) = default; - KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool const&) = default; - KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool&&) = default; - KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool const&) = default; + KOKKOS_DEFAULTED_FUNCTION FixedBlockSizeMemoryPool() = default; + KOKKOS_DEFAULTED_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool&&) = default; + KOKKOS_DEFAULTED_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool const&) = default; + KOKKOS_DEFAULTED_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool&&) = default; + KOKKOS_DEFAULTED_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool const&) = default; KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp b/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp index e981e90366..b777dac021 100644 --- a/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp @@ -64,7 +64,7 @@ struct ReduceFunctorHasInit { template struct ReduceFunctorHasInit< FunctorType, - typename Impl::enable_if<0 < sizeof(&FunctorType::init)>::type> { + typename std::enable_if<0 < sizeof(&FunctorType::init)>::type> { enum { value = true }; }; @@ -76,7 +76,7 @@ struct ReduceFunctorHasJoin { template struct ReduceFunctorHasJoin< FunctorType, - typename Impl::enable_if<0 < sizeof(&FunctorType::join)>::type> { + typename std::enable_if<0 < sizeof(&FunctorType::join)>::type> { enum { value = true }; }; @@ -88,7 +88,7 @@ struct ReduceFunctorHasFinal { template struct ReduceFunctorHasFinal< FunctorType, - typename Impl::enable_if<0 < sizeof(&FunctorType::final)>::type> { + typename std::enable_if<0 < sizeof(&FunctorType::final)>::type> { enum { value = true }; }; @@ -100,18 +100,18 @@ struct ReduceFunctorHasShmemSize { template struct ReduceFunctorHasShmemSize< FunctorType, - typename Impl::enable_if<0 < sizeof(&FunctorType::team_shmem_size)>::type> { + typename std::enable_if<0 < sizeof(&FunctorType::team_shmem_size)>::type> { enum { value = true }; }; template -struct FunctorDeclaresValueType : public Impl::false_type {}; +struct FunctorDeclaresValueType : public std::false_type {}; template struct FunctorDeclaresValueType< FunctorType, ArgTag, typename Impl::enable_if_type::type> - : public Impl::true_type {}; + : public std::true_type {}; template ::value) || @@ -174,18 +174,19 @@ struct FunctorValueTraits { template struct FunctorValueTraits { - typedef typename Impl::remove_extent::type + typedef typename std::remove_extent::type value_type; typedef FunctorType functor_type; - static_assert(0 == (sizeof(value_type) % sizeof(int)), + static_assert((sizeof(value_type) < sizeof(int)) || + 0 == (sizeof(value_type) % sizeof(int)), "Reduction functor's declared value_type requires: 0 == " "sizeof(value_type) % sizeof(int)"); /* this cast to bool is needed for correctness by NVCC */ enum : bool { IsArray = static_cast( - Impl::is_array::value) + std::is_array::value) }; // If not an array then what is the sizeof(value_type) @@ -202,8 +203,8 @@ struct FunctorValueTraits KOKKOS_FORCEINLINE_FUNCTION static - typename Impl::enable_if::value && !IsArray, - unsigned>::type + typename std::enable_if::value && !IsArray, + unsigned>::type value_count(const F&) { return 1; } @@ -213,8 +214,8 @@ struct FunctorValueTraits KOKKOS_FORCEINLINE_FUNCTION static - typename Impl::enable_if::value && IsArray, - unsigned>::type + typename std::enable_if::value && IsArray, + unsigned>::type value_count(const F& f) { return f.value_count; } @@ -1412,8 +1413,10 @@ struct FunctorValueInit< // First substitution failure when FunctorType::init does not exist. // Second substitution failure when FunctorType::init is not compatible. , - decltype(FunctorValueInitFunction::enable_if( - &FunctorType::init))> { + typename std::enable_if< + !std::is_same::value, + decltype(FunctorValueInitFunction::enable_if( + &FunctorType::init))>::type> { KOKKOS_FORCEINLINE_FUNCTION static T& init(const FunctorType& f, void* p) { f.init(ArgTag(), *((T*)p)); return *((T*)p); @@ -1428,8 +1431,10 @@ struct FunctorValueInit< // First substitution failure when FunctorType::init does not exist. // Second substitution failure when FunctorType::init is not compatible , - decltype(FunctorValueInitFunction::enable_if( - &FunctorType::init))> { + typename std::enable_if< + !std::is_same::value, + decltype(FunctorValueInitFunction::enable_if( + &FunctorType::init))>::type> { KOKKOS_FORCEINLINE_FUNCTION static T* init(const FunctorType& f, void* p) { f.init(ArgTag(), (T*)p); return (T*)p; @@ -1525,7 +1530,7 @@ struct FunctorValueJoin { KOKKOS_FORCEINLINE_FUNCTION FunctorValueJoin(const FunctorType&) {} - KOKKOS_FORCEINLINE_FUNCTION static void join(const FunctorType& f, + KOKKOS_FORCEINLINE_FUNCTION static void join(const FunctorType& /*f*/, volatile void* const lhs, const volatile void* const rhs) { *((volatile T*)lhs) += *((const volatile T*)rhs); @@ -1760,8 +1765,8 @@ template struct JoinAdd { typedef ValueType value_type; - KOKKOS_INLINE_FUNCTION - JoinAdd() {} + KOKKOS_DEFAULTED_FUNCTION + JoinAdd() = default; KOKKOS_INLINE_FUNCTION void join(volatile value_type& dst, const volatile value_type& src) const { diff --git a/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp b/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp index a8f3b5042a..827a9f346d 100644 --- a/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp @@ -797,7 +797,7 @@ struct FunctorAnalysis { using rebind = Reducer; KOKKOS_INLINE_FUNCTION explicit constexpr Reducer( - Functor const* arg_functor = 0, ValueType* arg_value = 0) noexcept + Functor const* arg_functor = 0, ValueType* arg_value = nullptr) noexcept : m_functor(arg_functor), m_result(arg_value) {} }; }; diff --git a/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp index 8a83aef4c9..9b5bee2279 100644 --- a/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp @@ -136,8 +136,8 @@ void *HBWSpace::allocate(const size_t arg_alloc_size) const { case STD_MALLOC: msg << "STD_MALLOC"; break; } msg << " ]( " << arg_alloc_size << " ) FAILED"; - if (ptr == NULL) { - msg << " NULL"; + if (ptr == nullptr) { + msg << " nullptr"; } else { msg << " NOT ALIGNED " << ptr; } @@ -181,7 +181,12 @@ void SharedAllocationRecord::deallocate( } SharedAllocationRecord::~SharedAllocationRecord() { + void>::~SharedAllocationRecord() +#if defined( \ + KOKKOS_IMPL_INTEL_WORKAROUND_NOEXCEPT_SPECIFICATION_VIRTUAL_FUNCTION) + noexcept +#endif +{ #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::deallocateData( diff --git a/lib/kokkos/core/src/impl/Kokkos_HostBarrier.cpp b/lib/kokkos/core/src/impl/Kokkos_HostBarrier.cpp index 0b96add432..55d70985dc 100644 --- a/lib/kokkos/core/src/impl/Kokkos_HostBarrier.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_HostBarrier.cpp @@ -92,7 +92,7 @@ void HostBarrier::impl_backoff_wait_until_equal( #endif } #else // _WIN32 - while (!try_wait()) { + while (!test_equal(ptr, v)) { #if defined(KOKKOS_ENABLE_ASM) for (int j = 0; j < num_nops; ++j) { __asm__ __volatile__("nop\n"); diff --git a/lib/kokkos/core/src/impl/Kokkos_HostBarrier.hpp b/lib/kokkos/core/src/impl/Kokkos_HostBarrier.hpp index ce7a1408a3..4b9235ab70 100644 --- a/lib/kokkos/core/src/impl/Kokkos_HostBarrier.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_HostBarrier.hpp @@ -235,6 +235,7 @@ class HostBarrier { impl_backoff_wait_until_equal(ptr, v, active_wait); } #else + (void)active_wait; while (!test_equal(ptr, v)) { } #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp index 94490b8300..59d14e5392 100644 --- a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp @@ -221,18 +221,19 @@ void *HostSpace::allocate(const size_t arg_alloc_size) const { // read write access to private memory - ptr = mmap(NULL /* address hint, if NULL OS kernel chooses address */ - , - arg_alloc_size /* size in bytes */ - , - prot /* memory protection */ - , - flags /* visibility of updates */ - , - -1 /* file descriptor */ - , - 0 /* offset */ - ); + ptr = + mmap(nullptr /* address hint, if nullptr OS kernel chooses address */ + , + arg_alloc_size /* size in bytes */ + , + prot /* memory protection */ + , + flags /* visibility of updates */ + , + -1 /* file descriptor */ + , + 0 /* offset */ + ); /* Associated reallocation: ptr = mremap( old_ptr , old_size , new_size , MREMAP_MAYMOVE ); @@ -325,7 +326,12 @@ void SharedAllocationRecord::deallocate( delete static_cast(arg_rec); } -SharedAllocationRecord::~SharedAllocationRecord() { +SharedAllocationRecord::~SharedAllocationRecord() +#if defined( \ + KOKKOS_IMPL_INTEL_WORKAROUND_NOEXCEPT_SPECIFICATION_VIRTUAL_FUNCTION) + noexcept +#endif +{ #if defined(KOKKOS_ENABLE_PROFILING) if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::deallocateData( @@ -397,7 +403,7 @@ SharedAllocationRecord::SharedAllocationRecord( void *SharedAllocationRecord::allocate_tracked( const Kokkos::HostSpace &arg_space, const std::string &arg_alloc_label, const size_t arg_alloc_size) { - if (!arg_alloc_size) return (void *)nullptr; + if (!arg_alloc_size) return nullptr; SharedAllocationRecord *const r = allocate(arg_space, arg_alloc_label, arg_alloc_size); @@ -409,7 +415,7 @@ void *SharedAllocationRecord::allocate_tracked( void SharedAllocationRecord::deallocate_tracked( void *const arg_alloc_ptr) { - if (arg_alloc_ptr != 0) { + if (arg_alloc_ptr != nullptr) { SharedAllocationRecord *const r = get_record(arg_alloc_ptr); RecordBase::decrement(r); @@ -437,9 +443,9 @@ SharedAllocationRecord::get_record(void *alloc_ptr) { typedef SharedAllocationRecord RecordHost; SharedAllocationHeader const *const head = - alloc_ptr ? Header::get_header(alloc_ptr) : (SharedAllocationHeader *)0; + alloc_ptr ? Header::get_header(alloc_ptr) : nullptr; RecordHost *const record = - head ? static_cast(head->m_record) : (RecordHost *)0; + head ? static_cast(head->m_record) : nullptr; if (!alloc_ptr || record->m_alloc_ptr != head) { Kokkos::Impl::throw_runtime_exception( diff --git a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp index 92e9aa24b0..2e5587e4a3 100644 --- a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp @@ -62,7 +62,8 @@ void HostThreadTeamData::organize_pool(HostThreadTeamData *members[], // Verify not already a member of a pool: for (int rank = 0; rank < size && ok; ++rank) { - ok = (nullptr != members[rank]) && (0 == members[rank]->m_pool_scratch); + ok = (nullptr != members[rank]) && + (nullptr == members[rank]->m_pool_scratch); } if (ok) { @@ -106,8 +107,8 @@ void HostThreadTeamData::organize_pool(HostThreadTeamData *members[], void HostThreadTeamData::disband_pool() { m_work_range.first = -1; m_work_range.second = -1; - m_pool_scratch = 0; - m_team_scratch = 0; + m_pool_scratch = nullptr; + m_team_scratch = nullptr; m_pool_rank = 0; m_pool_size = 1; m_team_base = 0; @@ -121,7 +122,7 @@ void HostThreadTeamData::disband_pool() { int HostThreadTeamData::organize_team(const int team_size) { // Pool is initialized - const bool ok_pool = 0 != m_pool_scratch; + const bool ok_pool = nullptr != m_pool_scratch; // Team is not set const bool ok_team = diff --git a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp index fce665f6b1..9e4dda941b 100644 --- a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp @@ -53,7 +53,8 @@ #include #include -#include // std::numeric_limits +#include // std::numeric_limits +#include // std::max //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- @@ -188,9 +189,9 @@ class HostThreadTeamData { constexpr HostThreadTeamData() noexcept : m_work_range(-1, -1), m_work_end(0), - m_scratch(0), - m_pool_scratch(0), - m_team_scratch(0), + m_scratch(nullptr), + m_pool_scratch(nullptr), + m_team_scratch(nullptr), m_pool_rank(0), m_pool_size(1), m_team_reduce(0), @@ -538,6 +539,8 @@ class HostThreadTeamMember { } #else { + (void)value; + (void)source_team_rank; Kokkos::abort("HostThreadTeamMember team_broadcast\n"); } #endif @@ -574,6 +577,9 @@ class HostThreadTeamMember { } #else { + (void)f; + (void)value; + (void)source_team_rank; Kokkos::abort("HostThreadTeamMember team_broadcast\n"); } #endif @@ -640,6 +646,8 @@ class HostThreadTeamMember { } #else { + (void)reducer; + (void)contribution; Kokkos::abort("HostThreadTeamMember team_reduce\n"); } #endif @@ -693,8 +701,8 @@ class HostThreadTeamMember { #endif*/ template - KOKKOS_INLINE_FUNCTION T team_scan(T const& value, T* const global = 0) const - noexcept + KOKKOS_INLINE_FUNCTION T team_scan(T const& value, + T* const global = nullptr) const noexcept #if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) { if (0 != m_data.m_team_rank) { @@ -751,6 +759,8 @@ class HostThreadTeamMember { } #else { + (void)value; + (void)global; Kokkos::abort("HostThreadTeamMember team_scan\n"); return T(); } diff --git a/lib/kokkos/core/src/impl/Kokkos_LIFO.hpp b/lib/kokkos/core/src/impl/Kokkos_LIFO.hpp index 67e9af5c40..683c5c9b18 100644 --- a/lib/kokkos/core/src/impl/Kokkos_LIFO.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_LIFO.hpp @@ -48,8 +48,7 @@ #define KOKKOS_IMPL_LIFO_HPP #include -#ifdef KOKKOS_ENABLE_TASKDAG // Note: implies CUDA_VERSION >= 8000 if using - // CUDA +#ifdef KOKKOS_ENABLE_TASKDAG #include @@ -305,7 +304,7 @@ class SingleConsumeOperationLIFO : private LockBasedLIFOCommon { public: using value_type = typename base_t::value_type; // = T - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION SingleConsumeOperationLIFO() noexcept = default; SingleConsumeOperationLIFO(SingleConsumeOperationLIFO const&) = delete; @@ -314,7 +313,7 @@ class SingleConsumeOperationLIFO : private LockBasedLIFOCommon { delete; SingleConsumeOperationLIFO& operator=(SingleConsumeOperationLIFO&&) = delete; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION ~SingleConsumeOperationLIFO() = default; KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/impl/Kokkos_LinkedListNode.hpp b/lib/kokkos/core/src/impl/Kokkos_LinkedListNode.hpp index 1b7918ed78..79aeca5da0 100644 --- a/lib/kokkos/core/src/impl/Kokkos_LinkedListNode.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_LinkedListNode.hpp @@ -48,8 +48,7 @@ #define KOKKOS_IMPL_LINKEDLISTNODE_HPP #include -#ifdef KOKKOS_ENABLE_TASKDAG // Note: implies CUDA_VERSION >= 8000 if using - // CUDA +#ifdef KOKKOS_ENABLE_TASKDAG #include diff --git a/lib/kokkos/core/src/impl/Kokkos_MemoryPoolAllocator.hpp b/lib/kokkos/core/src/impl/Kokkos_MemoryPoolAllocator.hpp index 54f91eb68d..2218405766 100644 --- a/lib/kokkos/core/src/impl/Kokkos_MemoryPoolAllocator.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_MemoryPoolAllocator.hpp @@ -65,17 +65,17 @@ class MemoryPoolAllocator { memory_pool m_pool; public: - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION MemoryPoolAllocator() = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION MemoryPoolAllocator(MemoryPoolAllocator const&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION MemoryPoolAllocator(MemoryPoolAllocator&&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION MemoryPoolAllocator& operator=(MemoryPoolAllocator const&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION MemoryPoolAllocator& operator=(MemoryPoolAllocator&&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION ~MemoryPoolAllocator() = default; KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp b/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp index f8bef72b77..eae14a92d5 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp @@ -55,6 +55,8 @@ void memory_fence() { __threadfence(); #elif defined(KOKKOS_ENABLE_ROCM_ATOMICS) amp_barrier(CLK_LOCAL_MEM_FENCE | CLK_GLOBAL_MEM_FENCE); +#elif defined(KOKKOS_ENABLE_HIP_ATOMICS) + __threadfence(); #elif defined(KOKKOS_ENABLE_ASM) && defined(KOKKOS_ENABLE_ISA_X86_64) asm volatile("mfence" ::: "memory"); #elif defined(KOKKOS_ENABLE_GNU_ATOMICS) || \ diff --git a/lib/kokkos/core/src/impl/Kokkos_MultipleTaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_MultipleTaskQueue.hpp index 675547ba5e..fe78cfbacc 100644 --- a/lib/kokkos/core/src/impl/Kokkos_MultipleTaskQueue.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_MultipleTaskQueue.hpp @@ -125,7 +125,7 @@ struct MultipleTaskQueueTeamEntry { KOKKOS_INLINE_FUNCTION OptionalRef _pop_failed_insertion( int priority, TaskType type, typename std::enable_if< - task_queue_traits::ready_queue_insertion_may_fail and + task_queue_traits::ready_queue_insertion_may_fail && std::is_void<_always_void>::value, void*>::type = nullptr) { auto* rv_ptr = m_failed_heads[priority][(int)type]; @@ -142,9 +142,9 @@ struct MultipleTaskQueueTeamEntry { template KOKKOS_INLINE_FUNCTION OptionalRef _pop_failed_insertion( - int priority, TaskType type, + int /*priority*/, TaskType /*type*/, typename std::enable_if< - not task_queue_traits::ready_queue_insertion_may_fail and + !task_queue_traits::ready_queue_insertion_may_fail && std::is_void<_always_void>::value, void*>::type = nullptr) { return OptionalRef{nullptr}; @@ -181,13 +181,13 @@ struct MultipleTaskQueueTeamEntry { auto return_value = OptionalRef{}; for (int i_priority = 0; i_priority < NumPriorities; ++i_priority) { return_value = _pop_failed_insertion(i_priority, TaskTeam); - if (not return_value) + if (!return_value) return_value = m_ready_queues[i_priority][TaskTeam].pop(); if (return_value) return return_value; // Check for a single task with this priority return_value = _pop_failed_insertion(i_priority, TaskSingle); - if (not return_value) + if (!return_value) return_value = m_ready_queues[i_priority][TaskSingle].pop(); if (return_value) return return_value; } @@ -203,7 +203,7 @@ struct MultipleTaskQueueTeamEntry { KOKKOS_INLINE_FUNCTION void do_handle_failed_insertion( runnable_task_base_type&& task, typename std::enable_if< - task_queue_traits::ready_queue_insertion_may_fail and + task_queue_traits::ready_queue_insertion_may_fail && std::is_void<_always_void>::value, void*>::type = nullptr) { // failed insertions, if they happen, must be from the only thread that @@ -217,9 +217,9 @@ struct MultipleTaskQueueTeamEntry { template KOKKOS_INLINE_FUNCTION void do_handle_failed_insertion( - runnable_task_base_type&& task, + runnable_task_base_type&& /*task*/, typename std::enable_if< - not task_queue_traits::ready_queue_insertion_may_fail and + !task_queue_traits::ready_queue_insertion_may_fail && std::is_void<_always_void>::value, void*>::type = nullptr) { Kokkos::abort("should be unreachable!"); @@ -229,7 +229,7 @@ struct MultipleTaskQueueTeamEntry { KOKKOS_INLINE_FUNCTION void flush_failed_insertions( int priority, int task_type, typename std::enable_if< - task_queue_traits::ready_queue_insertion_may_fail and + task_queue_traits::ready_queue_insertion_may_fail && std::is_void<_always_void>::value, // just to make this dependent // on template parameter int>::type = 0) { @@ -258,7 +258,7 @@ struct MultipleTaskQueueTeamEntry { KOKKOS_INLINE_FUNCTION void flush_failed_insertions( int, int, typename std::enable_if< - not task_queue_traits::ready_queue_insertion_may_fail and + !task_queue_traits::ready_queue_insertion_may_fail && std::is_void<_always_void>::value, // just to make this dependent // on template parameter int>::type = 0) {} @@ -335,22 +335,22 @@ class MultipleTaskQueue final constexpr explicit SchedulerInfo(team_queue_id_t association) noexcept : team_association(association) {} - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION SchedulerInfo() = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION SchedulerInfo(SchedulerInfo const&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION SchedulerInfo(SchedulerInfo&&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION SchedulerInfo& operator=(SchedulerInfo const&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION SchedulerInfo& operator=(SchedulerInfo&&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION ~SchedulerInfo() = default; }; @@ -438,7 +438,7 @@ class MultipleTaskQueue final return_value = team_queue_info.pop_ready_task(); - if (not return_value) { + if (!return_value) { // loop through the rest of the teams and try to steal for (auto isteal = (team_association + 1) % this->n_queues(); isteal != team_association; @@ -484,32 +484,32 @@ class MultipleTaskQueue final // Provide a sensible default that can be overridden KOKKOS_INLINE_FUNCTION void update_scheduling_info_from_completed_predecessor( - runnable_task_base_type& ready_task, - runnable_task_base_type const& predecessor) const { + runnable_task_base_type& /*ready_task*/, + runnable_task_base_type const& /*predecessor*/) const { // Do nothing; we're using the extra storage for the failure linked list } // Provide a sensible default that can be overridden KOKKOS_INLINE_FUNCTION void update_scheduling_info_from_completed_predecessor( - aggregate_task_type& aggregate, - runnable_task_base_type const& predecessor) const { + aggregate_task_type& /*aggregate*/, + runnable_task_base_type const& /*predecessor*/) const { // Do nothing; we're using the extra storage for the failure linked list } // Provide a sensible default that can be overridden KOKKOS_INLINE_FUNCTION void update_scheduling_info_from_completed_predecessor( - aggregate_task_type& aggregate, - aggregate_task_type const& predecessor) const { + aggregate_task_type& /*aggregate*/, + aggregate_task_type const& /*predecessor*/) const { // Do nothing; we're using the extra storage for the failure linked list } // Provide a sensible default that can be overridden KOKKOS_INLINE_FUNCTION void update_scheduling_info_from_completed_predecessor( - runnable_task_base_type& ready_task, - aggregate_task_type const& predecessor) const { + runnable_task_base_type& /*ready_task*/, + aggregate_task_type const& /*predecessor*/) const { // Do nothing; we're using the extra storage for the failure linked list } diff --git a/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp b/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp index 6b1e8b63cc..fbb921d7f2 100644 --- a/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp @@ -245,12 +245,6 @@ #endif #endif -#ifdef KOKKOS_HAVE_QTHREADS -#ifndef KOKKOS_ENABLE_QTHREADS -#define KOKKOS_ENABLE_QTHREADS KOKKOS_HAVE_QTHREADS -#endif -#endif - #ifdef KOKKOS_HAVE_SERIAL #ifndef KOKKOS_ENABLE_SERIAL #define KOKKOS_ENABLE_SERIAL KOKKOS_HAVE_SERIAL @@ -474,10 +468,6 @@ #define KOKKOS_HAVE_PTHREAD 1 #endif -#if (!defined(KOKKOS_HAVE_QTHREADS)) && defined(KOKKOS_ENABLE_QTHREADS) -#define KOKKOS_HAVE_QTHREADS 1 -#endif - #if (!defined(KOKKOS_HAVE_SERIAL)) && defined(KOKKOS_ENABLE_SERIAL) #define KOKKOS_HAVE_SERIAL 1 #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_OptionalRef.hpp b/lib/kokkos/core/src/impl/Kokkos_OptionalRef.hpp index 668e7c0916..12f6c9f5fd 100644 --- a/lib/kokkos/core/src/impl/Kokkos_OptionalRef.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_OptionalRef.hpp @@ -69,17 +69,22 @@ struct OptionalRef { public: using value_type = T; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION OptionalRef() = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION OptionalRef(OptionalRef const&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION OptionalRef(OptionalRef&&) = default; KOKKOS_INLINE_FUNCTION - OptionalRef& operator=(OptionalRef const&) = default; + // MSVC requires that this copy constructor is not defaulted + // if there exists a (non-defaulted) volatile one. + OptionalRef& operator=(OptionalRef const& other) noexcept { + m_value = other.m_value; + return *this; + } KOKKOS_INLINE_FUNCTION // Can't return a reference to volatile OptionalRef, since GCC issues a @@ -88,10 +93,10 @@ struct OptionalRef { m_value = other.m_value; } - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION OptionalRef& operator=(OptionalRef&&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION ~OptionalRef() = default; KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling_DeviceInfo.hpp b/lib/kokkos/core/src/impl/Kokkos_Profiling_DeviceInfo.hpp index e35ff84e97..51d1446ef5 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Profiling_DeviceInfo.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Profiling_DeviceInfo.hpp @@ -1,45 +1,45 @@ /* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 + //@HEADER + // ************************************************************************ + // + // Kokkos v. 3.0 // Copyright (2020) National Technology & Engineering // Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER + // + // Under the terms of Contract DE-NA0003525 with NTESS, + // the U.S. Government retains certain rights in this software. + // + // Redistribution and use in source and binary forms, with or without + // modification, are permitted provided that the following conditions are + // met: + // + // 1. Redistributions of source code must retain the above copyright + // notice, this list of conditions and the following disclaimer. + // + // 2. Redistributions in binary form must reproduce the above copyright + // notice, this list of conditions and the following disclaimer in the + // documentation and/or other materials provided with the distribution. + // + // 3. Neither the name of the Corporation nor the names of the + // contributors may be used to endorse or promote products derived from + // this software without specific prior written permission. + // + // THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY + // EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE + // IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR + // PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE + // CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, + // EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, + // PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR + // PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF + // LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING + // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS + // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + // + // Questions? Contact Christian R. Trott (crtrott@sandia.gov) + // + // ************************************************************************ + //@HEADER */ #ifndef KOKKOSP_DEVICE_INFO_HPP diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp index a069a695fc..cf52caea90 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp @@ -1,46 +1,46 @@ /* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 + //@HEADER + // ************************************************************************ + // + // Kokkos v. 3.0 // Copyright (2020) National Technology & Engineering // Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ + // + // Under the terms of Contract DE-NA0003525 with NTESS, + // the U.S. Government retains certain rights in this software. + // + // Redistribution and use in source and binary forms, with or without + // modification, are permitted provided that the following conditions are + // met: + // + // 1. Redistributions of source code must retain the above copyright + // notice, this list of conditions and the following disclaimer. + // + // 2. Redistributions in binary form must reproduce the above copyright + // notice, this list of conditions and the following disclaimer in the + // documentation and/or other materials provided with the distribution. + // + // 3. Neither the name of the Corporation nor the names of the + // contributors may be used to endorse or promote products derived from + // this software without specific prior written permission. + // + // THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY + // EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE + // IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR + // PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE + // CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, + // EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, + // PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR + // PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF + // LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING + // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS + // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + // + // Questions? Contact Christian R. Trott (crtrott@sandia.gov) + // + // ************************************************************************ + //@HEADER + */ #include diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp index ac37401e10..df17501ff4 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp @@ -1,46 +1,46 @@ /* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 + //@HEADER + // ************************************************************************ + // + // Kokkos v. 3.0 // Copyright (2020) National Technology & Engineering // Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ + // + // Under the terms of Contract DE-NA0003525 with NTESS, + // the U.S. Government retains certain rights in this software. + // + // Redistribution and use in source and binary forms, with or without + // modification, are permitted provided that the following conditions are + // met: + // + // 1. Redistributions of source code must retain the above copyright + // notice, this list of conditions and the following disclaimer. + // + // 2. Redistributions in binary form must reproduce the above copyright + // notice, this list of conditions and the following disclaimer in the + // documentation and/or other materials provided with the distribution. + // + // 3. Neither the name of the Corporation nor the names of the + // contributors may be used to endorse or promote products derived from + // this software without specific prior written permission. + // + // THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY + // EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE + // IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR + // PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE + // CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, + // EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, + // PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR + // PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF + // LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING + // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS + // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + // + // Questions? Contact Christian R. Trott (crtrott@sandia.gov) + // + // ************************************************************************ + //@HEADER + */ #ifndef KOKKOSP_INTERFACE_HPP #define KOKKOSP_INTERFACE_HPP @@ -54,7 +54,37 @@ #include #include +// NOTE: in this Kokkos::Profiling block, do not define anything that shouldn't +// exist should Profiling be disabled + +namespace Kokkos { +namespace Profiling { +namespace Experimental { +enum struct DeviceType { + Serial, + OpenMP, + Cuda, + HIP, + OpenMPTarget, + HPX, + Threads +}; +template +struct DeviceTypeTraits; + +constexpr const size_t device_type_bits = 8; +constexpr const size_t instance_bits = 24; +template +inline uint32_t device_id(ExecutionSpace const& space) noexcept { + auto device_id = static_cast(DeviceTypeTraits::id); + return (device_id << instance_bits) + space.impl_instance_id(); +} +} // namespace Experimental +} // namespace Profiling +} // end namespace Kokkos + #if defined(KOKKOS_ENABLE_PROFILING) +// We check at configure time that libdl is available. #include #include diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp index 40aeaa1b7a..b39f9dfeea 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp @@ -192,7 +192,7 @@ void Serial::impl_finalize() space.deallocate(Impl::g_serial_thread_team_data.scratch_buffer(), Impl::g_serial_thread_team_data.scratch_bytes()); - Impl::g_serial_thread_team_data.scratch_assign((void*)0, 0, 0, 0, 0, 0); + Impl::g_serial_thread_team_data.scratch_assign(nullptr, 0, 0, 0, 0, 0); } #if defined(KOKKOS_ENABLE_PROFILING) diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp index 6871e4f14a..3ac3899aca 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp @@ -92,7 +92,7 @@ class TaskQueueSpecialization > { auto current_task = OptionalRef(nullptr); - while (not queue.is_done()) { + while (!queue.is_done()) { // Each team lead attempts to acquire either a thread team task // or a single thread task for the team. diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp index 3688f069e5..6a054f73a1 100644 --- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp @@ -47,7 +47,8 @@ namespace Kokkos { namespace Impl { -__thread int SharedAllocationRecord::t_tracking_enabled = 1; +KOKKOS_THREAD_LOCAL int SharedAllocationRecord::t_tracking_enabled = + 1; #ifdef KOKKOS_DEBUG bool SharedAllocationRecord::is_sane( @@ -100,7 +101,7 @@ bool SharedAllocationRecord::is_sane( reinterpret_cast(rec->m_next), reinterpret_cast(rec->m_prev), reinterpret_cast( - rec->m_next != NULL ? rec->m_next->m_prev : NULL), + rec->m_next != nullptr ? rec->m_next->m_prev : nullptr), reinterpret_cast(rec->m_prev != rec->m_root ? rec->m_prev->m_next : root_next)); @@ -186,7 +187,7 @@ SharedAllocationRecord::SharedAllocationRecord( #endif , m_count(0) { - if (0 != arg_alloc_ptr) { + if (nullptr != arg_alloc_ptr) { #ifdef KOKKOS_DEBUG // Insert into the root double-linked list for tracking // @@ -197,7 +198,7 @@ SharedAllocationRecord::SharedAllocationRecord( m_prev = m_root; static constexpr SharedAllocationRecord* zero = nullptr; - // Read root->m_next and lock by setting to NULL + // Read root->m_next and lock by setting to nullptr while ((m_next = Kokkos::atomic_exchange(&m_root->m_next, zero)) == nullptr) ; @@ -214,7 +215,7 @@ SharedAllocationRecord::SharedAllocationRecord( } else { Kokkos::Impl::throw_runtime_exception( - "Kokkos::Impl::SharedAllocationRecord given NULL allocation"); + "Kokkos::Impl::SharedAllocationRecord given nullptr allocation"); } } @@ -288,7 +289,7 @@ SharedAllocationRecord* SharedAllocationRecord< function_type d = arg_record->m_dealloc; (*d)(arg_record); - arg_record = 0; + arg_record = nullptr; } else if (old_count < 1) { // Error fprintf(stderr, "Kokkos::Impl::SharedAllocationRecord '%s' failed decrement count " diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp index b68c0834c9..6e954e8f27 100644 --- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp @@ -115,7 +115,7 @@ class SharedAllocationRecord { SharedAllocationHeader* arg_alloc_ptr, size_t arg_alloc_size, function_type arg_dealloc); private: - static __thread int t_tracking_enabled; + static KOKKOS_THREAD_LOCAL int t_tracking_enabled; public: virtual std::string get_label() const { return std::string("Unmanaged"); } @@ -132,7 +132,7 @@ class SharedAllocationRecord { */ static void tracking_enable() { t_tracking_enabled = 1; } - virtual ~SharedAllocationRecord() {} + virtual ~SharedAllocationRecord() = default; SharedAllocationRecord() : m_alloc_ptr(nullptr), @@ -245,6 +245,9 @@ class SharedAllocationRecord #if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) return new SharedAllocationRecord(arg_space, arg_label, arg_alloc); #else + (void)arg_space; + (void)arg_label; + (void)arg_alloc; return (SharedAllocationRecord*)0; #endif } diff --git a/lib/kokkos/core/src/impl/Kokkos_SimpleTaskScheduler.hpp b/lib/kokkos/core/src/impl/Kokkos_SimpleTaskScheduler.hpp index f01bdce17b..a01b22e4e9 100644 --- a/lib/kokkos/core/src/impl/Kokkos_SimpleTaskScheduler.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_SimpleTaskScheduler.hpp @@ -226,13 +226,13 @@ class SimpleTaskScheduler } template - KOKKOS_FUNCTION - future_type_for_functor::type> - _spawn_impl( - DepTaskType arg_predecessor_task, TaskPriority arg_priority, - typename runnable_task_base_type::function_type apply_function_ptr, - typename runnable_task_base_type::destroy_type destroy_function_ptr, - FunctorType&& functor) { + KOKKOS_FUNCTION future_type_for_functor< + typename std::decay::type> + _spawn_impl( + DepTaskType arg_predecessor_task, TaskPriority arg_priority, + typename runnable_task_base_type::function_type apply_function_ptr, + typename runnable_task_base_type::destroy_type /*destroy_function_ptr*/, + FunctorType&& functor) { KOKKOS_EXPECTS(m_queue != nullptr); using functor_future_type = @@ -445,7 +445,7 @@ class SimpleTaskScheduler KOKKOS_EXPECTS(!task.get_respawn_flag()); task.set_priority(priority); - KOKKOS_ASSERT(not task.has_predecessor()); + KOKKOS_ASSERT(!task.has_predecessor()); task.set_respawn_flag(true); } diff --git a/lib/kokkos/core/src/impl/Kokkos_SingleTaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_SingleTaskQueue.hpp index 8c149e978f..a0eccffb62 100644 --- a/lib/kokkos/core/src/impl/Kokkos_SingleTaskQueue.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_SingleTaskQueue.hpp @@ -154,7 +154,7 @@ class SingleTaskQueue KOKKOS_FUNCTION OptionalRef pop_ready_task( - team_scheduler_info_type const& info) { + team_scheduler_info_type const& /*info*/) { OptionalRef return_value; // always loop in order of priority first, then prefer team tasks over // single tasks diff --git a/lib/kokkos/core/src/impl/Kokkos_Stacktrace.cpp b/lib/kokkos/core/src/impl/Kokkos_Stacktrace.cpp index 582f697936..c0c1fdf6be 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Stacktrace.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_Stacktrace.cpp @@ -18,7 +18,7 @@ namespace Kokkos { namespace Impl { #ifndef KOKKOS_IMPL_ENABLE_STACKTRACE int backtrace(void**, int) { return 0; } -char** backtrace_symbols(void* const*, int) { return NULL; } +char** backtrace_symbols(void* const*, int) { return nullptr; } #endif std::string demangle(const std::string& name) { diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp index e3de5d0eb9..8078c68dbd 100644 --- a/lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp @@ -167,11 +167,7 @@ class TaskBase { TaskBase& operator=(TaskBase&&) = delete; TaskBase& operator=(const TaskBase&) = delete; -#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND - KOKKOS_INLINE_FUNCTION ~TaskBase(){}; -#else - KOKKOS_INLINE_FUNCTION ~TaskBase() = default; -#endif + KOKKOS_DEFAULTED_FUNCTION ~TaskBase() = default; KOKKOS_INLINE_FUNCTION constexpr TaskBase() : m_apply(nullptr), @@ -211,7 +207,7 @@ class TaskBase { Kokkos::abort("TaskScheduler ERROR: resetting task dependence"); } - if (0 != dep) { + if (nullptr != dep) { // The future may be destroyed upon returning from this call // so increment reference count to track this assignment. Kokkos::atomic_increment(&(dep->m_ref_count)); @@ -226,7 +222,44 @@ class TaskBase { } }; -static_assert(sizeof(TaskBase) == 48, "Verifying expected sizeof(TaskBase)"); +//------------------------------------------------------------------------------ +// {{{2 + +// Workaround: some compilers implement int16_t as 4 bytes, so the size might +// not actually be 48 bytes. +// There's not a lot of reason to keep checking this here; the program will +// work fine if this isn't true. I think this check was originally here to +// emphasize the fact that adding to the size of TaskBase could have a +// significant performance penalty, since doing so could substantially decrease +// the number of full task types that fit into a cache line. We'll leave it +// here for now, though, since we're probably going to be ripping all of the +// old TaskBase stuff out eventually anyway. +constexpr size_t unpadded_task_base_size = 44 + 2 * sizeof(int16_t); +// don't forget padding: +constexpr size_t task_base_misalignment = + unpadded_task_base_size % alignof(void*); +constexpr size_t task_base_padding_size = + (alignof(void*) - task_base_misalignment) % alignof(void*); +constexpr size_t expected_task_base_size = + unpadded_task_base_size + task_base_padding_size; + +// Produce a more readable compiler error message than the plain static assert +template +struct verify_task_base_size_is_48_note_actual_size_is_ {}; +template <> +struct verify_task_base_size_is_48_note_actual_size_is_< + expected_task_base_size> { + using type = int; +}; +static constexpr + typename verify_task_base_size_is_48_note_actual_size_is_::type verify = {}; + +static_assert(sizeof(TaskBase) == expected_task_base_size, + "Verifying expected sizeof(TaskBase)"); + +// end Verify the size of TaskBase is as expected }}}2 +//------------------------------------------------------------------------------ } /* namespace Impl */ } /* namespace Kokkos */ diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp index 1ea7fc2049..42afa93cdc 100644 --- a/lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp @@ -308,7 +308,7 @@ class TaskNode template KOKKOS_INLINE_FUNCTION void consume_wait_queue(Function&& f) { - KOKKOS_EXPECTS(not m_wait_queue.is_consumed()); + KOKKOS_EXPECTS(!m_wait_queue.is_consumed()); m_wait_queue.consume(std::forward(f)); } @@ -620,7 +620,7 @@ class alignas(16) RunnableTask ~RunnableTask() = delete; KOKKOS_INLINE_FUNCTION - void update_scheduling_info(member_type& member) { + void update_scheduling_info(member_type& /*member*/) { // TODO @tasking @generalization DSH call a queue-specific hook here; for // now, this info is already updated elsewhere this->scheduling_info() = // member.scheduler().scheduling_info(); @@ -639,7 +639,7 @@ class alignas(16) RunnableTask this->functor_type::operator()(*member, *val); } - KOKKOS_FUNCTION static void destroy(task_base_type* root) { + KOKKOS_FUNCTION static void destroy(task_base_type* /*root*/) { // TaskResult::destroy(root); } diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskPolicyData.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskPolicyData.hpp index c5b8c2fc68..09113628a7 100644 --- a/lib/kokkos/core/src/impl/Kokkos_TaskPolicyData.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_TaskPolicyData.hpp @@ -75,20 +75,20 @@ struct TaskPolicyWithPredecessor { TaskPolicyWithPredecessor() = delete; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION TaskPolicyWithPredecessor(TaskPolicyWithPredecessor const&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION TaskPolicyWithPredecessor(TaskPolicyWithPredecessor&&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION TaskPolicyWithPredecessor& operator=(TaskPolicyWithPredecessor const&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION TaskPolicyWithPredecessor& operator=(TaskPolicyWithPredecessor&&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION ~TaskPolicyWithPredecessor() = default; KOKKOS_INLINE_FUNCTION @@ -129,19 +129,19 @@ struct TaskPolicyWithScheduler { TaskPolicyWithScheduler() = delete; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION TaskPolicyWithScheduler(TaskPolicyWithScheduler const&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION TaskPolicyWithScheduler(TaskPolicyWithScheduler&&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION TaskPolicyWithScheduler& operator=(TaskPolicyWithScheduler const&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION TaskPolicyWithScheduler& operator=(TaskPolicyWithScheduler&&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION ~TaskPolicyWithScheduler() = default; KOKKOS_INLINE_FUNCTION @@ -155,7 +155,7 @@ struct TaskPolicyWithScheduler { KOKKOS_INLINE_FUNCTION static constexpr bool has_predecessor() noexcept { - return not std::is_same::value; + return !std::is_same::value; } KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp index f7787dae0c..c0d2eca9c1 100644 --- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp @@ -168,13 +168,13 @@ class TaskQueue : public TaskQueueBase { int allocation_count() const noexcept { return m_count_alloc; } KOKKOS_INLINE_FUNCTION - void initialize_team_queues(int pool_size) const noexcept {} + void initialize_team_queues(int /*pool_size*/) const noexcept {} KOKKOS_INLINE_FUNCTION task_root_type* attempt_to_steal_task() const noexcept { return nullptr; } KOKKOS_INLINE_FUNCTION - team_queue_type& get_team_queue(int team_rank) { return *this; } + team_queue_type& get_team_queue(int /*team_rank*/) { return *this; } // void execute() { specialization::execute( this ); } diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueueCommon.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueueCommon.hpp index b3444420d6..cd53a81b1b 100644 --- a/lib/kokkos/core/src/impl/Kokkos_TaskQueueCommon.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueueCommon.hpp @@ -259,9 +259,9 @@ class TaskQueueCommonMixin { // we've lost exclusive access and should nt touch task again // If the predecessor is not done, then task is not ready - task_is_ready = not predecessor_not_ready; + task_is_ready = !predecessor_not_ready; - if (task_is_ready and predecessor.is_runnable()) { + if (task_is_ready && predecessor.is_runnable()) { // this is our last chance to update the scheduling info before // predecessor is potentially deleted _self().update_scheduling_info_from_completed_predecessor( @@ -299,7 +299,7 @@ class TaskQueueCommonMixin { // and enqueue the task // (can't move because the task isn't expired unless the push succeeds bool push_success = ready_queue.push(task); - if (not push_success) { + if (!push_success) { _self().handle_failed_ready_queue_insertion(std::move(task), ready_queue, info); } @@ -312,8 +312,8 @@ class TaskQueueCommonMixin { template KOKKOS_INLINE_FUNCTION void handle_failed_ready_queue_insertion( - RunnableTaskBase&& task, ReadyQueueType& ready_queue, - TeamSchedulerInfo const& info) { + RunnableTaskBase&& /*task*/, + ReadyQueueType& /*ready_queue*/, TeamSchedulerInfo const& /*info*/) { Kokkos::abort("Unhandled failure of ready task queue insertion!\n"); } @@ -325,7 +325,7 @@ class TaskQueueCommonMixin { AggregateTask&& aggregate, TeamSchedulerInfo const& info) { // Because the aggregate is being scheduled, should not be in any queue - KOKKOS_EXPECTS(not aggregate.is_enqueued()); + KOKKOS_EXPECTS(!aggregate.is_enqueued()); using task_scheduling_info_type = typename Derived::task_scheduling_info_type; @@ -369,7 +369,7 @@ class TaskQueueCommonMixin { // ready yet incomplete_dependence_found = pred_not_ready; - if (not pred_not_ready) { + if (!pred_not_ready) { // A predecessor was done, and we didn't enqueue the aggregate // Update the aggregate's scheduling info (we still have exclusive // access to it here) @@ -403,7 +403,7 @@ class TaskQueueCommonMixin { // dependence was found, because some other thread could have already popped // it off of another waiting queue - if (not incomplete_dependence_found) { + if (!incomplete_dependence_found) { // all of the predecessors were completed, so we can complete `task` _self().complete(std::move(aggregate), info); } @@ -462,15 +462,16 @@ class TaskQueueCommonMixin { template KOKKOS_INLINE_FUNCTION void initialize_scheduling_info_from_predecessor( - TaskNode& task, - TaskNode& predecessor) const { + TaskNode& /*task*/, + TaskNode& /*predecessor*/) const { /* do nothing by default */ } template KOKKOS_INLINE_FUNCTION void initialize_scheduling_info_from_team_scheduler_info( - TaskNode& task, TeamSchedulerInfo const& info) const { + TaskNode& /*task*/, + TeamSchedulerInfo const& /*info*/) const { /* do nothing by default */ } diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp index c64c497966..fe3cac7bda 100644 --- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp @@ -181,7 +181,7 @@ KOKKOS_FUNCTION bool TaskQueue::push_task( task->m_priority, task->m_ref_count); #endif - task_root_type *const zero = (task_root_type *)0; + task_root_type *const zero = nullptr; task_root_type *const lock = (task_root_type *)task_root_type::LockTag; task_root_type *volatile &next = task->m_next; @@ -254,7 +254,7 @@ TaskQueue::pop_ready_task( // // If queue is locked then just read by guaranteeing the CAS will fail. - if (lock == task) task = 0; + if (lock == task) task = nullptr; task_root_type *const x = task; @@ -334,7 +334,7 @@ KOKKOS_FUNCTION void TaskQueue::schedule_runnable( task->m_priority, task->m_ref_count); #endif - task_root_type *const zero = (task_root_type *)0; + task_root_type *const zero = nullptr; task_root_type *const lock = (task_root_type *)task_root_type::LockTag; task_root_type *const end = (task_root_type *)task_root_type::EndTag; @@ -382,16 +382,16 @@ KOKKOS_FUNCTION void TaskQueue::schedule_runnable( // If we don't have a dependency, or if pushing onto the wait queue of that // dependency failed (since the only time that queue should be locked is when // the task is transitioning to complete??!?) - const bool is_ready = (0 == dep) || (!push_task(&dep->m_wait, task)); + const bool is_ready = (nullptr == dep) || (!push_task(&dep->m_wait, task)); - if ((0 != dep) && respawn) { + if ((nullptr != dep) && respawn) { // Reference count for dep was incremented when // respawn assigned dependency to task->m_next // so that if dep completed prior to the // above push_task dep would not be destroyed. // dep reference count can now be decremented, // which may deallocate the task. - TaskQueue::assign(&dep, (task_root_type *)0); + TaskQueue::assign(&dep, nullptr); } if (is_ready) { @@ -452,7 +452,7 @@ KOKKOS_FUNCTION void TaskQueue::schedule_aggregate( task->m_ref_count); #endif - task_root_type *const zero = (task_root_type *)0; + task_root_type *const zero = nullptr; task_root_type *const lock = (task_root_type *)task_root_type::LockTag; task_root_type *const end = (task_root_type *)task_root_type::EndTag; @@ -551,7 +551,7 @@ KOKKOS_FUNCTION void TaskQueue::reschedule( // task is in Executing-Respawn state // task->m_next == 0 (no dependence) - task_root_type *const zero = (task_root_type *)0; + task_root_type *const zero = nullptr; task_root_type *const lock = (task_root_type *)task_root_type::LockTag; if (lock != Kokkos::atomic_exchange(&task->m_next, zero)) { @@ -567,7 +567,7 @@ KOKKOS_FUNCTION void TaskQueue::complete( // Complete a runnable task that has finished executing // or a when_all task when all of its dependeneces are complete. - task_root_type *const zero = (task_root_type *)0; + task_root_type *const zero = nullptr; task_root_type *const lock = (task_root_type *)task_root_type::LockTag; task_root_type *const end = (task_root_type *)task_root_type::EndTag; @@ -624,7 +624,7 @@ KOKKOS_FUNCTION void TaskQueue::complete( task_root_type volatile &vx = *x; task_root_type *const next = vx.m_next; - vx.m_next = 0; + vx.m_next = nullptr; Kokkos::memory_fence(); diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskResult.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskResult.hpp index f846ff4ea6..40a9c3bf57 100644 --- a/lib/kokkos/core/src/impl/Kokkos_TaskResult.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_TaskResult.hpp @@ -113,20 +113,20 @@ struct TaskResult { using reference_type = void; template - KOKKOS_INLINE_FUNCTION static void* ptr(TaskNode* task) { + KOKKOS_INLINE_FUNCTION static void* ptr(TaskNode* /*task*/) { return nullptr; } - KOKKOS_INLINE_FUNCTION static void* ptr(TaskBase*) { return (void*)nullptr; } + KOKKOS_INLINE_FUNCTION static void* ptr(TaskBase*) { return nullptr; } template KOKKOS_INLINE_FUNCTION static reference_type get( - TaskNode* task) { /* Should never be called */ + TaskNode* /*task*/) { /* Should never be called */ } KOKKOS_INLINE_FUNCTION static reference_type get(TaskBase*) {} - KOKKOS_INLINE_FUNCTION static void destroy(TaskBase* task) {} + KOKKOS_INLINE_FUNCTION static void destroy(TaskBase* /*task*/) {} // template // KOKKOS_INLINE_FUNCTION static diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskTeamMember.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskTeamMember.hpp index 5a9d4c77bf..2faab57949 100644 --- a/lib/kokkos/core/src/impl/Kokkos_TaskTeamMember.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_TaskTeamMember.hpp @@ -90,22 +90,22 @@ class TaskTeamMemberAdapter : public TeamMember { // (rule of 6 constructors) - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION TaskTeamMemberAdapter() = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION TaskTeamMemberAdapter(TaskTeamMemberAdapter const&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION TaskTeamMemberAdapter(TaskTeamMemberAdapter&&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION TaskTeamMemberAdapter& operator=(TaskTeamMemberAdapter const&) = default; - KOKKOS_INLINE_FUNCTION + KOKKOS_DEFAULTED_FUNCTION TaskTeamMemberAdapter& operator=(TaskTeamMemberAdapter&&) = default; - KOKKOS_INLINE_FUNCTION ~TaskTeamMemberAdapter() = default; + KOKKOS_DEFAULTED_FUNCTION ~TaskTeamMemberAdapter() = default; //---------------------------------------- diff --git a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp index 6f7e164baf..32e78b7f5f 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp @@ -137,132 +137,6 @@ struct are_integral { }; //---------------------------------------------------------------------------- -/* C++11 conformal compile-time type traits utilities. - * Prefer to use C++11 when portably available. - */ -//---------------------------------------------------------------------------- -// C++11 Helpers: - -template -struct integral_constant { - // Declaration of 'static const' causes an unresolved linker symbol in debug - // static const T value = v ; - enum { value = T(v) }; - typedef T value_type; - typedef integral_constant type; - KOKKOS_INLINE_FUNCTION operator T() { return v; } -}; - -typedef integral_constant false_type; -typedef integral_constant true_type; - -//---------------------------------------------------------------------------- -// C++11 Type relationships: - -template -struct is_same : public false_type {}; -template -struct is_same : public true_type {}; - -//---------------------------------------------------------------------------- -// C++11 Type properties: - -template -struct is_const : public false_type {}; -template -struct is_const : public true_type {}; -template -struct is_const : public true_type {}; - -template -struct is_array : public false_type {}; -template -struct is_array : public true_type {}; -template -struct is_array : public true_type {}; - -//---------------------------------------------------------------------------- -// C++11 Type transformations: - -template -struct remove_const { - typedef T type; -}; -template -struct remove_const { - typedef T type; -}; -template -struct remove_const { - typedef T& type; -}; - -template -struct add_const { - typedef const T type; -}; -template -struct add_const { - typedef const T& type; -}; -template -struct add_const { - typedef const T type; -}; -template -struct add_const { - typedef const T& type; -}; - -template -struct remove_reference { - typedef T type; -}; -template -struct remove_reference { - typedef T type; -}; -template -struct remove_reference { - typedef const T type; -}; - -template -struct remove_extent { - typedef T type; -}; -template -struct remove_extent { - typedef T type; -}; -template -struct remove_extent { - typedef T type; -}; - -//---------------------------------------------------------------------------- -// C++11 Other type generators: - -template -struct condition { - typedef F type; -}; - -template -struct condition { - typedef T type; -}; - -template -struct enable_if; - -template -struct enable_if { - typedef T type; -}; - -//---------------------------------------------------------------------------- - } // namespace Impl } // namespace Kokkos @@ -280,19 +154,6 @@ struct enable_if_type { typedef T type; }; -//---------------------------------------------------------------------------- - -template -struct bool_ : public integral_constant {}; - -template -struct unsigned_ : public integral_constant {}; - -template -struct int_ : public integral_constant {}; - -typedef bool_ true_; -typedef bool_ false_; //---------------------------------------------------------------------------- // if_ @@ -302,10 +163,10 @@ struct if_c { typedef FalseType type; - typedef typename remove_const::type>::type - value_type; + typedef typename std::remove_const< + typename std::remove_reference::type>::type value_type; - typedef typename add_const::type const_value_type; + typedef typename std::add_const::type const_value_type; static KOKKOS_INLINE_FUNCTION const_value_type& select(const_value_type& v) { return v; @@ -337,10 +198,10 @@ struct if_c { typedef TrueType type; - typedef typename remove_const::type>::type - value_type; + typedef typename std::remove_const< + typename std::remove_reference::type>::type value_type; - typedef typename add_const::type const_value_type; + typedef typename std::add_const::type const_value_type; static KOKKOS_INLINE_FUNCTION const_value_type& select(const_value_type& v) { return v; @@ -387,50 +248,26 @@ struct if_ : public if_c {}; //---------------------------------------------------------------------------- -// Allows aliased types: -template -struct is_integral - : public integral_constant< - bool, - (std::is_same::value || - std::is_same::value || - std::is_same::value || - std::is_same::value || - std::is_same::value || - std::is_same::value || - std::is_same::value || - std::is_same::value || - std::is_same::value || - std::is_same::value || - - std::is_same::value || std::is_same::value || - std::is_same::value || std::is_same::value || - std::is_same::value || - std::is_same::value || - std::is_same::value || - std::is_same::value)> {}; -//---------------------------------------------------------------------------- - template -struct is_label : public false_type {}; +struct is_label : public std::false_type {}; template <> -struct is_label : public true_type {}; +struct is_label : public std::true_type {}; template <> -struct is_label : public true_type {}; +struct is_label : public std::true_type {}; template -struct is_label : public true_type {}; +struct is_label : public std::true_type {}; template -struct is_label : public true_type {}; +struct is_label : public std::true_type {}; template <> -struct is_label : public true_type {}; +struct is_label : public std::true_type {}; template <> -struct is_label : public true_type {}; +struct is_label : public std::true_type {}; // These 'constexpr'functions can be used as // both regular functions and meta-function. @@ -515,20 +352,6 @@ struct integral_nonzero_constant { //---------------------------------------------------------------------------- -template -struct is_integral_constant : public false_ { - typedef void integral_type; - enum { integral_value = 0 }; -}; - -template -struct is_integral_constant> : public true_ { - typedef T integral_type; - enum { integral_value = v }; -}; - -//---------------------------------------------------------------------------- - template class TypeList; diff --git a/lib/kokkos/core/src/impl/Kokkos_VLAEmulation.hpp b/lib/kokkos/core/src/impl/Kokkos_VLAEmulation.hpp index 2746932878..9b90864199 100644 --- a/lib/kokkos/core/src/impl/Kokkos_VLAEmulation.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_VLAEmulation.hpp @@ -185,7 +185,7 @@ struct ObjectWithVLAEmulation { // Note: We can't do this at class scope because it unnecessarily requires // vla_value_type to be a complete type - static_assert(not std::is_abstract::value, + static_assert(!std::is_abstract::value, "Can't use abstract type with VLA emulation"); KOKKOS_EXPECTS(num_entries >= 0); diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp index 6123a608a7..119ad4eccf 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp @@ -338,7 +338,7 @@ class ViewMapping > { //---------------------------------------- - KOKKOS_INLINE_FUNCTION ~ViewMapping() {} + KOKKOS_DEFAULTED_FUNCTION ~ViewMapping() = default; KOKKOS_INLINE_FUNCTION ViewMapping() : m_impl_handle(), m_impl_offset(), m_stride(0) {} KOKKOS_INLINE_FUNCTION ViewMapping(const ViewMapping &rhs) @@ -349,7 +349,6 @@ class ViewMapping > { m_impl_handle = rhs.m_impl_handle; m_impl_offset = rhs.m_impl_offset; m_stride = rhs.m_stride; - ; return *this; } @@ -469,7 +468,7 @@ class ViewMapping< KOKKOS_INLINE_FUNCTION static void assign(DstType &dst, const SrcType &src, - const TrackType &src_track) { + const TrackType & /*src_track*/) { static_assert(is_assignable, "Can only convert to array_type"); typedef typename DstType::offset_type dst_offset_type; diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp index 33c6e73f05..93a267ffa3 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp @@ -238,7 +238,10 @@ struct ViewCtorProp : public ViewCtorProp... { /* Copy from a matching property subset */ template ViewCtorProp(ViewCtorProp const &arg) - : ViewCtorProp(((ViewCtorProp const &)arg))... {} + : ViewCtorProp( + static_cast const &>(arg))... { + (void)arg; + } }; } /* namespace Impl */ diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewLayoutTiled.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewLayoutTiled.hpp index 2071f931e3..27f4375e56 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewLayoutTiled.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewLayoutTiled.hpp @@ -601,39 +601,10 @@ struct ViewOffset< //---------------------------------------- -#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND - KOKKOS_INLINE_FUNCTION ~ViewOffset() {} - KOKKOS_INLINE_FUNCTION ViewOffset() {} - KOKKOS_INLINE_FUNCTION ViewOffset(const ViewOffset& rhs) - : m_dim(rhs.m_dim), - m_tile_N0(rhs.m_tile_N0), - m_tile_N1(rhs.m_tile_N1), - m_tile_N2(rhs.m_tile_N2), - m_tile_N3(rhs.m_tile_N3), - m_tile_N4(rhs.m_tile_N4), - m_tile_N5(rhs.m_tile_N5), - m_tile_N6(rhs.m_tile_N6), - m_tile_N7(rhs.m_tile_N7) {} - - KOKKOS_INLINE_FUNCTION ViewOffset& operator=(const ViewOffset& rhs) { - m_dim = rhs.m_dim; - m_tile_N0 = rhs.m_tile_N0; - m_tile_N1 = rhs.m_tile_N1; - m_tile_N2 = rhs.m_tile_N2; - m_tile_N3 = rhs.m_tile_N3; - m_tile_N4 = rhs.m_tile_N4; - m_tile_N5 = rhs.m_tile_N5; - m_tile_N6 = rhs.m_tile_N6; - m_tile_N7 = rhs.m_tile_N7; - return *this; - } - -#else - KOKKOS_INLINE_FUNCTION ~ViewOffset() = default; - KOKKOS_INLINE_FUNCTION ViewOffset() = default; - KOKKOS_INLINE_FUNCTION ViewOffset(const ViewOffset&) = default; - KOKKOS_INLINE_FUNCTION ViewOffset& operator=(const ViewOffset&) = default; -#endif + KOKKOS_DEFAULTED_FUNCTION ~ViewOffset() = default; + KOKKOS_DEFAULTED_FUNCTION ViewOffset() = default; + KOKKOS_DEFAULTED_FUNCTION ViewOffset(const ViewOffset&) = default; + KOKKOS_DEFAULTED_FUNCTION ViewOffset& operator=(const ViewOffset&) = default; template KOKKOS_INLINE_FUNCTION constexpr ViewOffset( diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp index f6dfacb4d8..a8dc1fb84a 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp @@ -252,7 +252,7 @@ template struct ViewDimensionJoin; template -struct ViewDimensionJoin, ViewDimension > { +struct ViewDimensionJoin, ViewDimension> { typedef ViewDimension type; }; @@ -263,7 +263,7 @@ struct ViewDimensionAssignable; template struct ViewDimensionAssignable, - ViewDimension > { + ViewDimension> { typedef ViewDimension dst; typedef ViewDimension src; @@ -327,18 +327,18 @@ struct is_integral_extent_type { }; template -struct is_integral_extent_type > { +struct is_integral_extent_type> { enum { value = std::is_integral::value ? 1 : 0 }; }; template -struct is_integral_extent_type > { +struct is_integral_extent_type> { enum { value = std::is_integral::value ? 1 : 0 }; }; // Assuming '2 == initializer_list::size()' template -struct is_integral_extent_type > { +struct is_integral_extent_type> { enum { value = std::is_integral::value ? 1 : 0 }; }; @@ -641,10 +641,10 @@ struct SubviewExtents { error(buf + n, buf_len - n, domain_rank + 1, range_rank + 1, dim, args...); } +#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) template KOKKOS_FORCEINLINE_FUNCTION void error(const ViewDimension& dim, Args... args) const { -#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) enum { LEN = 1024 }; char buffer[LEN]; @@ -652,10 +652,14 @@ struct SubviewExtents { error(buffer + n, LEN - n, 0, 0, dim, args...); Kokkos::Impl::throw_runtime_exception(std::string(buffer)); + } #else + template + KOKKOS_FORCEINLINE_FUNCTION void error(const ViewDimension&, + Args...) const { Kokkos::abort("Kokkos::subview bounds error"); -#endif } +#endif #else @@ -726,18 +730,18 @@ template struct ViewDataType; template -struct ViewDataType > { +struct ViewDataType> { typedef T type; }; template -struct ViewDataType > { - typedef typename ViewDataType >::type type; +struct ViewDataType> { + typedef typename ViewDataType>::type type; }; template -struct ViewDataType > { - typedef typename ViewDataType >::type type[N]; +struct ViewDataType> { + typedef typename ViewDataType>::type type[N]; }; /**\brief Analysis of View data type. @@ -2740,7 +2744,7 @@ struct ViewValueFunctor; template struct ViewValueFunctor { - typedef Kokkos::RangePolicy PolicyType; + typedef Kokkos::RangePolicy> PolicyType; typedef typename ExecSpace::execution_space Exec; Exec space; @@ -2778,6 +2782,12 @@ struct ViewValueFunctor { : "Kokkos::View::initialization"), 0, &kpID); } +#endif +#ifdef KOKKOS_ENABLE_CUDA + if (std::is_same::value) { + Kokkos::Impl::cuda_prefetch_pointer(space, ptr, sizeof(ValueType) * n, + true); + } #endif const Kokkos::Impl::ParallelFor closure( *this, PolicyType(0, n)); @@ -2800,7 +2810,7 @@ struct ViewValueFunctor { template struct ViewValueFunctor { - typedef Kokkos::RangePolicy PolicyType; + typedef Kokkos::RangePolicy> PolicyType; ExecSpace space; ValueType* ptr; @@ -2825,6 +2835,12 @@ struct ViewValueFunctor { Kokkos::Profiling::beginParallelFor("Kokkos::View::initialization", 0, &kpID); } +#endif +#ifdef KOKKOS_ENABLE_CUDA + if (std::is_same::value) { + Kokkos::Impl::cuda_prefetch_pointer(space, ptr, sizeof(ValueType) * n, + true); + } #endif const Kokkos::Impl::ParallelFor closure( *this, PolicyType(0, n)); @@ -3069,7 +3085,7 @@ class ViewMapping< //---------------------------------------- - KOKKOS_INLINE_FUNCTION ~ViewMapping() {} + KOKKOS_DEFAULTED_FUNCTION ~ViewMapping() = default; KOKKOS_INLINE_FUNCTION ViewMapping() : m_impl_handle(), m_impl_offset() {} KOKKOS_INLINE_FUNCTION ViewMapping(const ViewMapping& rhs) : m_impl_handle(rhs.m_impl_handle), m_impl_offset(rhs.m_impl_offset) {} @@ -3493,7 +3509,7 @@ struct SubViewDataTypeImpl; /* base case */ template -struct SubViewDataTypeImpl > { +struct SubViewDataTypeImpl> { using type = ValueType; }; @@ -3503,16 +3519,17 @@ template ::type>::value>::type, - ValueType, Experimental::Extents, Integral, Args...> - : SubViewDataTypeImpl, - Args...> {}; + ValueType, Kokkos::Experimental::Extents, Integral, Args...> + : SubViewDataTypeImpl, Args...> {}; /* for ALL slice, subview has the same dimension */ template -struct SubViewDataTypeImpl, - ALL_t, Args...> +struct SubViewDataTypeImpl, ALL_t, + Args...> : SubViewDataTypeImpl::type, - Experimental::Extents, Args...> {}; + Kokkos::Experimental::Extents, Args...> {}; /* for pair-style slice, subview has dynamic dimension, since pair doesn't give * static sizes */ @@ -3522,10 +3539,10 @@ template struct SubViewDataTypeImpl< typename std::enable_if::value>::type, ValueType, - Experimental::Extents, PairLike, Args...> + Kokkos::Experimental::Extents, PairLike, Args...> : SubViewDataTypeImpl< void, typename make_all_extents_into_pointers::type*, - Experimental::Extents, Args...> {}; + Kokkos::Experimental::Extents, Args...> {}; template struct SubViewDataType : SubViewDataTypeImpl {}; diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp index f1227c2ab6..342927ef77 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp @@ -146,22 +146,10 @@ struct ViewOffset< //---------------------------------------- -#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND - KOKKOS_INLINE_FUNCTION ~ViewOffset() {} - KOKKOS_INLINE_FUNCTION ViewOffset() {} - KOKKOS_INLINE_FUNCTION ViewOffset(const ViewOffset& rhs) - : m_dim(rhs.m_dim), m_tile_N0(rhs.m_tile_N0) {} - KOKKOS_INLINE_FUNCTION ViewOffset& operator=(const ViewOffset& rhs) { - m_dim = rhs.m_dim; - m_tile_N0 = rhs.m_tile_N0; - return *this; - } -#else - KOKKOS_INLINE_FUNCTION ~ViewOffset() = default; - KOKKOS_INLINE_FUNCTION ViewOffset() = default; - KOKKOS_INLINE_FUNCTION ViewOffset(const ViewOffset&) = default; - KOKKOS_INLINE_FUNCTION ViewOffset& operator=(const ViewOffset&) = default; -#endif + KOKKOS_DEFAULTED_FUNCTION ~ViewOffset() = default; + KOKKOS_DEFAULTED_FUNCTION ViewOffset() = default; + KOKKOS_DEFAULTED_FUNCTION ViewOffset(const ViewOffset&) = default; + KOKKOS_DEFAULTED_FUNCTION ViewOffset& operator=(const ViewOffset&) = default; template KOKKOS_INLINE_FUNCTION constexpr ViewOffset( diff --git a/lib/kokkos/core/src/kokkos.pc.in b/lib/kokkos/core/src/kokkos.pc.in deleted file mode 100644 index 47786faefb..0000000000 --- a/lib/kokkos/core/src/kokkos.pc.in +++ /dev/null @@ -1,71 +0,0 @@ -# -# Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -# -# Under the terms of Contract DE-NA0003525 with NTESS, -# the U.S. Government retains certain rights in this software. -# -# Redistribution and use in source and binary forms, with or without -# modification, are permitted provided that the following conditions are -# met: -# -# 1. Redistributions of source code must retain the above copyright -# notice, this list of conditions and the following disclaimer. -# -# 2. Redistributions in binary form must reproduce the above copyright -# notice, this list of conditions and the following disclaimer in the -# documentation and/or other materials provided with the distribution. -# -# 3. Neither the name of the Corporation nor the names of the -# contributors may be used to endorse or promote products derived from -# this software without specific prior written permission. -# -# THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -# EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -# IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -# PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -# CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -# EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -# PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -# PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -# LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -# NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -# SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -# -# Questions? Contact Christian R. Trott (crtrott@sandia.gov) -# - -# Add the directory where kokkos.pc got installed to your PKG_CONFIG_PATH - -# Use this on commandline with: -# c++ `pkg-config --cflags --libs kokkos` -o myapp myapp.cpp - -# Use this in a Makefile: -# myapp: myapp.cpp -# $(CC) `pkg-config --cflags --libs kokkos` -o $@ $< - -# Use this in autotools: -# configure.ac: -# PKG_CHECK_MODULES([KOKKOS], [kokkos]) -# Makefile.am: -# myapp_CFLAGS = $(KOKKOS_CFLAGS) -# myapp_LDADD = $(KOKKOS_LIBS) - -# Use this in CMake: -# CMakeLists.txt: -# find_package(PkgConfig) -# pkg_check_modules(KOKKOS IMPORTED_TARGET kokkos) -# target_link_libraries( PkgConfig::KOKKOS) - -libdir=@CMAKE_INSTALL_FULL_LIBDIR@ -includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@ - -Name: kokkos -Description: Kokkos C++ Performance Portability Programming EcoSystem -URL: https://github.com/kokkos -Version: @Kokkos_VERSION@ -Requires: -Libs: -L${libdir} -lkokkos @KOKKOS_EXTRA_LIBS_LIST@ @KOKKOS_LINK_FLAGS@ -Libs.private: -lm -Cflags: -I${includedir} @KOKKOS_CXXFLAGS@ diff --git a/lib/kokkos/core/unit_test/CMakeLists.txt b/lib/kokkos/core/unit_test/CMakeLists.txt index c0957e83a8..dec2f5e920 100644 --- a/lib/kokkos/core/unit_test/CMakeLists.txt +++ b/lib/kokkos/core/unit_test/CMakeLists.txt @@ -12,8 +12,38 @@ KOKKOS_ADD_TEST_LIBRARY( HEADERS ${GTEST_SOURCE_DIR}/gtest/gtest.h SOURCES ${GTEST_SOURCE_DIR}/gtest/gtest-all.cc ) -KOKKOS_TARGET_COMPILE_DEFINITIONS(kokkos_gtest PUBLIC "-DGTEST_HAS_PTHREAD=0") -KOKKOS_TARGET_INCLUDE_DIRECTORIES(kokkos_gtest PUBLIC ${GTEST_SOURCE_DIR}) +#These can be direct, no need for Tribits or Kokkos wrappers + +# WORKAROUND FOR HIPCC +IF(Kokkos_ENABLE_HIP) + TARGET_COMPILE_DEFINITIONS(kokkos_gtest PUBLIC "-DGTEST_HAS_PTHREAD=0 --amdgpu-target=gfx906") +ELSE() + TARGET_COMPILE_DEFINITIONS(kokkos_gtest PUBLIC "-DGTEST_HAS_PTHREAD=0") +ENDIF() + +TARGET_INCLUDE_DIRECTORIES(kokkos_gtest PUBLIC ${GTEST_SOURCE_DIR}) +#Gtest minimally requires C++11 +TARGET_COMPILE_FEATURES(kokkos_gtest PUBLIC cxx_std_11) + +# +# Define Incremental Testing Feature Levels +# Define Device name mappings (i.e. what comes after Kokkos:: for the ExecSpace) +# + +SET(KOKKOS_CUDA_FEATURE_LEVEL 999) +SET(KOKKOS_CUDA_NAME Cuda) +SET(KOKKOS_HIP_FEATURE_LEVEL 12) +SET(KOKKOS_HIP_NAME Experimental::HIP) +SET(KOKKOS_HPX_FEATURE_LEVEL 999) +SET(KOKKOS_HPX_NAME Experimental::HPX) +SET(KOKKOS_OPENMP_FEATURE_LEVEL 999) +SET(KOKKOS_OPENMP_NAME OpenMP) +SET(KOKKOS_OPENMPTARGET_FEATURE_LEVEL 10) +SET(KOKKOS_OPENMPTARGET_NAME Experimental::OpenMPTarget) +SET(KOKKOS_SERIAL_FEATURE_LEVEL 999) +SET(KOKKOS_SERIAL_NAME Serial) +SET(KOKKOS_THREADS_FEATURE_LEVEL 999) +SET(KOKKOS_THREADS_NAME Threads) # @@ -24,7 +54,7 @@ KOKKOS_TARGET_INCLUDE_DIRECTORIES(kokkos_gtest PUBLIC ${GTEST_SOURCE_DIR}) KOKKOS_INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR}) KOKKOS_INCLUDE_DIRECTORIES(REQUIRED_DURING_INSTALLATION_TESTING ${CMAKE_CURRENT_SOURCE_DIR}) -foreach(Tag Threads;Serial;OpenMP;Cuda;HPX) +foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenMPTarget;HIP) # Because there is always an exception to the rule if(Tag STREQUAL "Threads") set(DEVICE "PTHREAD") @@ -46,6 +76,7 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX) ${dir}/Test${Tag}_AtomicOperations_complexfloat.cpp ${dir}/Test${Tag}_AtomicViews.cpp ${dir}/Test${Tag}_Atomics.cpp + ${dir}/Test${Tag}_Concepts.cpp ${dir}/Test${Tag}_Complex.cpp ${dir}/Test${Tag}_Crs.cpp ${dir}/Test${Tag}_DeepCopyAlignment.cpp @@ -59,6 +90,7 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX) ${dir}/Test${Tag}_MDRange_e.cpp ${dir}/Test${Tag}_Other.cpp ${dir}/Test${Tag}_RangePolicy.cpp + ${dir}/Test${Tag}_RangePolicyRequire.cpp ${dir}/Test${Tag}_Reductions.cpp ${dir}/Test${Tag}_Reducers_a.cpp ${dir}/Test${Tag}_Reducers_b.cpp @@ -104,6 +136,30 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX) ) endforeach() +if(Kokkos_ENABLE_OPENMPTARGET) + list(REMOVE_ITEM OpenMPTarget_SOURCES + openmptarget/TestOpenMPTarget_AtomicOperations_complexdouble.cpp + openmptarget/TestOpenMPTarget_MDRange_a.cpp + openmptarget/TestOpenMPTarget_MDRange_b.cpp + openmptarget/TestOpenMPTarget_MDRange_c.cpp + openmptarget/TestOpenMPTarget_MDRange_d.cpp + openmptarget/TestOpenMPTarget_MDRange_e.cpp + openmptarget/TestOpenMPTarget_Other.cpp + openmptarget/TestOpenMPTarget_Scan.cpp + openmptarget/TestOpenMPTarget_Team.cpp + openmptarget/TestOpenMPTarget_TeamScratch.cpp + openmptarget/TestOpenMPTarget_ViewAPI_e.cpp + openmptarget/TestOpenMPTarget_ViewMapping_subview.cpp + openmptarget/TestOpenMPTarget_ViewOfClass.cpp + ) +endif() + +if(Kokkos_ENABLE_HIP) + # FIXME Linktime error: undefined reference to + # Kokkos::Impl::ViewDimensin<0ul, ...>(unsigned int, ...) + list(REMOVE_ITEM Serial_SOURCES serial/TestSerial_ViewLayoutStrideAssignment.cpp) +endif() + if(Kokkos_ENABLE_SERIAL) KOKKOS_ADD_EXECUTABLE_AND_TEST( UnitTest_Serial @@ -150,42 +206,11 @@ if(Kokkos_ENABLE_HPX) ) endif() -if(Kokkos_ENABLE_QTHREADS) +if(Kokkos_ENABLE_OPENMPTARGET) KOKKOS_ADD_EXECUTABLE_AND_TEST( - UnitTest_Qthreads + UnitTest_OpenMPTarget SOURCES - UnitTestMainInit.cpp - qthreads/TestQthreads_Atomics.cpp - qthreads/TestQthreads_Complex.cpp - qthreads/TestQthreads_DeepCopyAlignment.cpp - qthreads/TestQthreads_Other.cpp - qthreads/TestQthreads_Reductions.cpp - qthreads/TestQthreads_Reducers_a.cpp - qthreads/TestQthreads_Reducers_b.cpp - qthreads/TestQthreads_Reducers_c.cpp - qthreads/TestQthreads_Reducers_d.cpp - qthreads/TestQthreads_SubView_a.cpp - qthreads/TestQthreads_SubView_b.cpp - qthreads/TestQthreads_SubView_c01.cpp - qthreads/TestQthreads_SubView_c02.cpp - qthreads/TestQthreads_SubView_c03.cpp - qthreads/TestQthreads_SubView_c04.cpp - qthreads/TestQthreads_SubView_c05.cpp - qthreads/TestQthreads_SubView_c06.cpp - qthreads/TestQthreads_SubView_c07.cpp - qthreads/TestQthreads_SubView_c08.cpp - qthreads/TestQthreads_SubView_c09.cpp - qthreads/TestQthreads_SubView_c10.cpp - qthreads/TestQthreads_SubView_c11.cpp - qthreads/TestQthreads_SubView_c12.cpp - qthreads/TestQthreads_SubView_c13.cpp - qthreads/TestQthreads_Team.cpp - qthreads/TestQthreads_View_64bit.cpp - qthreads/TestQthreads_ViewAPI_a.cpp - qthreads/TestQthreads_ViewAPI_b.cpp - qthreads/TestQthreads_ViewAPI_c.cpp - qthreads/TestQthreads_ViewAPI_d.cpp - qthreads/TestQthreads_ViewAPI_e.cpp + ${OpenMPTarget_SOURCES} ) endif() @@ -233,22 +258,66 @@ if(Kokkos_ENABLE_CUDA) ) endif() +if(Kokkos_ENABLE_HIP) + # FIXME_HIP + LIST(REMOVE_ITEM HIP_SOURCES + hip/TestHIP_AtomicOperations_complexdouble.cpp + hip/TestHIP_Other.cpp + hip/TestHIP_Reductions_DeviceView.cpp + hip/TestHIP_Team.cpp + hip/TestHIP_TeamReductionScan.cpp + hip/TestHIP_TeamScratch.cpp + hip/TestHIP_TeamTeamSize.cpp + hip/TestHIP_TeamVectorRange.cpp + hip/TestHIP_UniqueToken.cpp + hip/TestHIP_ViewAPI_a.cpp + hip/TestHIP_ViewAPI_b.cpp + hip/TestHIP_ViewAPI_e.cpp + hip/TestHIP_ViewLayoutStrideAssignment.cpp + hip/TestHIP_WorkGraph.cpp + ) + + KOKKOS_ADD_EXECUTABLE_AND_TEST( + UnitTest_HIP + SOURCES + ${HIP_SOURCES} + hip/TestHIPHostPinned_ViewAPI_a.cpp + hip/TestHIPHostPinned_ViewAPI_b.cpp + hip/TestHIPHostPinned_ViewAPI_c.cpp + hip/TestHIPHostPinned_ViewAPI_d.cpp + hip/TestHIPHostPinned_ViewAPI_e.cpp + hip/TestHIPHostPinned_ViewCopy.cpp + hip/TestHIPHostPinned_ViewMapping_a.cpp + hip/TestHIPHostPinned_ViewMapping_b.cpp + hip/TestHIPHostPinned_ViewMapping_subview.cpp + ) + KOKKOS_ADD_EXECUTABLE_AND_TEST( + UnitTest_HIPInterOpInit + SOURCES + UnitTestMain.cpp + hip/TestHIP_InterOp_Init.cpp + ) +endif() + +SET(DEFAULT_DEVICE_SOURCES + UnitTestMainInit.cpp + default/TestDefaultDeviceType.cpp + default/TestDefaultDeviceType_a1.cpp + default/TestDefaultDeviceType_b1.cpp + default/TestDefaultDeviceType_c1.cpp + default/TestDefaultDeviceType_a2.cpp + default/TestDefaultDeviceType_b2.cpp + default/TestDefaultDeviceType_c2.cpp + default/TestDefaultDeviceType_a3.cpp + default/TestDefaultDeviceType_b3.cpp + default/TestDefaultDeviceType_c3.cpp + default/TestDefaultDeviceType_d.cpp + default/TestDefaultDeviceTypeResize.cpp +) + KOKKOS_ADD_EXECUTABLE_AND_TEST( UnitTest_Default - SOURCES - UnitTestMainInit.cpp - default/TestDefaultDeviceType.cpp - default/TestDefaultDeviceType_a1.cpp - default/TestDefaultDeviceType_b1.cpp - default/TestDefaultDeviceType_c1.cpp - default/TestDefaultDeviceType_a2.cpp - default/TestDefaultDeviceType_b2.cpp - default/TestDefaultDeviceType_c2.cpp - default/TestDefaultDeviceType_a3.cpp - default/TestDefaultDeviceType_b3.cpp - default/TestDefaultDeviceType_c3.cpp - default/TestDefaultDeviceType_d.cpp - default/TestDefaultDeviceTypeResize.cpp + SOURCES ${DEFAULT_DEVICE_SOURCES} ) KOKKOS_ADD_EXECUTABLE_AND_TEST( @@ -275,6 +344,7 @@ KOKKOS_ADD_ADVANCED_TEST( UnitTest_PushFinalizeHook_terminate ALWAYS_FAIL_ON_ZERO_RETURN ) +if(NOT KOKKOS_HAS_TRILINOS) KOKKOS_ADD_TEST_EXECUTABLE( StackTraceTestExec SOURCES @@ -287,20 +357,9 @@ KOKKOS_ADD_TEST_EXECUTABLE( ) # We need -rdynamic on GNU platforms for the stacktrace functionality # to work correctly with shared libraries -if(NOT KOKKOS_HAS_TRILINOS) -SET_PROPERTY(TARGET StackTraceTestExec PROPERTY ENABLE_EXPORTS 1) - -KOKKOS_ADD_TEST( NAME UnitTest_StackTraceTest_normal - EXE StackTraceTestExec - FAIL_REGULAR_EXPRESSION "FAILED" - ) - -KOKKOS_ADD_TEST( NAME UnitTest_StackTraceTest_terminate - EXE StackTraceTestExec - FAIL_REGULAR_EXPRESSION "FAILED" - ) +KOKKOS_SET_EXE_PROPERTY(StackTraceTestExec ENABLE_EXPORTS ON) -KOKKOS_ADD_TEST( NAME UnitTest_StackTraceTest_generic_term +KOKKOS_ADD_TEST( NAME UnitTest_StackTraceTest EXE StackTraceTestExec FAIL_REGULAR_EXPRESSION "FAILED" ) @@ -325,5 +384,52 @@ KOKKOS_ADD_EXECUTABLE_AND_TEST( SOURCES UnitTestMain.cpp TestHostBarrier.cpp ) +FUNCTION (KOKKOS_ADD_INCREMENTAL_TEST DEVICE) + KOKKOS_OPTION( ${DEVICE}_EXCLUDE_TESTS "" STRING "Incremental test exclude list" ) + # Add unit test main + SET(${DEVICE}_SOURCES ${CMAKE_CURRENT_SOURCE_DIR}/UnitTestMainInit.cpp) + + # Iterate over incremental tests in directory + APPEND_GLOB(INCREMENTAL_FILE_LIST ${CMAKE_CURRENT_SOURCE_DIR}/incremental/*.hpp) + SET(DEVICE_NAME ${KOKKOS_${DEVICE}_NAME}) + FOREACH (CURRENT_FILE_PATH ${INCREMENTAL_FILE_LIST}) + GET_FILENAME_COMPONENT( CURRENT_FILE_NAME ${CURRENT_FILE_PATH} NAME ) + STRING (REPLACE ".hpp" "" CURRENT_TEST_NAME ${CURRENT_FILE_NAME}) + IF (NOT CURRENT_TEST_NAME IN_LIST Kokkos_${DEVICE}_EXCLUDE_TESTS) + SET (CURRENT_TEST_OUTPUT_FILENAME ${CURRENT_TEST_NAME}_${DEVICE}) + FILE( STRINGS ${CURRENT_FILE_PATH} CURRENT_REQUIRED_FEATURE_LINE REGEX "Kokkos_Feature_Level_Required" ) + # From each test get level implementation required + STRING( REGEX REPLACE ".*Kokkos_Feature_Level_Required:" "" CURRENT_REQUIRED_FEATURE_LEVEL ${CURRENT_REQUIRED_FEATURE_LINE} ) + # Cross-reference list of dependencies with selected feature list > matching feature test files are added to test applications + IF (KOKKOS_${DEVICE}_FEATURE_LEVEL GREATER_EQUAL CURRENT_REQUIRED_FEATURE_LEVEL) + CONFIGURE_FILE (IncrementalTest.cpp.in ${CMAKE_BINARY_DIR}/core/unit_test/generated/${CURRENT_TEST_OUTPUT_FILENAME}.cpp ) + SET(${DEVICE}_SOURCES ${${DEVICE}_SOURCES}; ${CMAKE_BINARY_DIR}/core/unit_test/generated/${CURRENT_TEST_OUTPUT_FILENAME}.cpp) + ENDIF() + ENDIF() + ENDFOREACH() + + STRING(TOUPPER ${DEVICE} UC_DEVICE) + + KOKKOS_OPTION ( + ENABLE_${UC_DEVICE} ON BOOL "ENABLE ${UC_DEVICE}" + ) + + KOKKOS_ADD_EXECUTABLE_AND_TEST( + IncrementalTest_${DEVICE} + SOURCES ${${DEVICE}_SOURCES} + ) + + TARGET_INCLUDE_DIRECTORIES( ${PACKAGE_NAME}_IncrementalTest_${DEVICE} PUBLIC ${CMAKE_CURRENT_SOURCE_DIR}/incremental ) + +ENDFUNCTION() + +FOREACH (DEVICE ${KOKKOS_ENABLED_DEVICES}) + KOKKOS_ADD_INCREMENTAL_TEST(${DEVICE}) +ENDFOREACH() + +KOKKOS_ADD_EXECUTABLE_AND_TEST( + UnitTest_CTestDevice + SOURCES UnitTestMain.cpp TestCTestDevice.cpp +) diff --git a/lib/kokkos/core/unit_test/IncrementalTest.cpp.in b/lib/kokkos/core/unit_test/IncrementalTest.cpp.in new file mode 100644 index 0000000000..e4358efe9d --- /dev/null +++ b/lib/kokkos/core/unit_test/IncrementalTest.cpp.in @@ -0,0 +1,58 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#ifndef KOKKOS_TEST_@BACK_END_NAME@_@CURRENT_TEST_NAME@ +#define KOKKOS_TEST_@BACK_END_NAME@_@CURRENT_TEST_NAME@ + +#include +#include + +#define TEST_CATEGORY @DEVICE@ +#define TEST_EXECSPACE Kokkos::@DEVICE_NAME@ + +#if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) +#include <@CURRENT_FILE_NAME@> +#endif + +#endif + + diff --git a/lib/kokkos/core/unit_test/Makefile b/lib/kokkos/core/unit_test/Makefile index cf945bd718..1a386adc4a 100644 --- a/lib/kokkos/core/unit_test/Makefile +++ b/lib/kokkos/core/unit_test/Makefile @@ -8,7 +8,7 @@ vpath %.cpp ${KOKKOS_PATH}/core/unit_test/serial vpath %.cpp ${KOKKOS_PATH}/core/unit_test/threads vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmp vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmptarget -vpath %.cpp ${KOKKOS_PATH}/core/unit_test/qthreads +vpath %.cpp ${KOKKOS_PATH}/core/unit_test/hip vpath %.cpp ${KOKKOS_PATH}/core/unit_test/hpx vpath %.cpp ${KOKKOS_PATH}/core/unit_test/cuda vpath %.cpp ${KOKKOS_PATH}/core/unit_test/rocm @@ -67,7 +67,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) OBJ_CUDA = UnitTestMainInit.o gtest-all.o OBJ_CUDA += TestCuda_Init.o OBJ_CUDA += TestCuda_SharedAlloc.o TestCudaUVM_SharedAlloc.o TestCudaHostPinned_SharedAlloc.o - OBJ_CUDA += TestCuda_RangePolicy.o + OBJ_CUDA += TestCuda_RangePolicy.o TestCuda_RangePolicyRequire.o OBJ_CUDA += TestCuda_ViewAPI_a.o TestCuda_ViewAPI_b.o TestCuda_ViewAPI_c.o TestCuda_ViewAPI_d.o TestCuda_ViewAPI_e.o OBJ_CUDA += TestCuda_DeepCopyAlignment.o OBJ_CUDA += TestCuda_ViewMapping_a.o TestCuda_ViewMapping_b.o TestCuda_ViewMapping_subview.o TestCuda_ViewResize.o TestCuda_ViewLayoutStrideAssignment.o @@ -103,7 +103,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) OBJ_CUDA += TestCuda_LocalDeepCopy.o OBJ_CUDA += TestCuda_DebugSerialExecution.o OBJ_CUDA += TestCuda_DebugPinUVMSpace.o - + TARGETS += KokkosCore_UnitTest_Cuda TARGETS += KokkosCore_UnitTest_CudaInterOpInit TARGETS += KokkosCore_UnitTest_CudaInterOpStreams @@ -166,7 +166,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) OBJ_THREADS = UnitTestMainInit.o gtest-all.o OBJ_THREADS += TestThreads_Init.o OBJ_THREADS += TestThreads_SharedAlloc.o - OBJ_THREADS += TestThreads_RangePolicy.o + OBJ_THREADS += TestThreads_RangePolicy.o TestThreads_RangePolicyRequire.o OBJ_THREADS += TestThreads_View_64bit.o OBJ_THREADS += TestThreads_ViewAPI_a.o TestThreads_ViewAPI_b.o TestThreads_ViewAPI_c.o TestThreads_ViewAPI_d.o TestThreads_ViewAPI_e.o OBJ_THREADS += TestThreads_DeepCopyAlignment.o @@ -201,7 +201,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) OBJ_OPENMP = UnitTestMainInit.o gtest-all.o OBJ_OPENMP += TestOpenMP_Init.o OBJ_OPENMP += TestOpenMP_SharedAlloc.o - OBJ_OPENMP += TestOpenMP_RangePolicy.o + OBJ_OPENMP += TestOpenMP_RangePolicy.o TestOpenMP_RangePolicyRequire.o OBJ_OPENMP += TestOpenMP_View_64bit.o OBJ_OPENMP += TestOpenMP_ViewAPI_a.o TestOpenMP_ViewAPI_b.o TestOpenMP_ViewAPI_c.o TestOpenMP_ViewAPI_d.o TestOpenMP_ViewAPI_e.o OBJ_OPENMP += TestOpenMP_DeepCopyAlignment.o @@ -242,11 +242,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) OBJ_OPENMPTARGET += TestOpenMPTarget_Init.o #OBJ_OPENMPTARGET += TestOpenMPTarget_SharedAlloc.o OBJ_OPENMPTARGET += TestOpenMPTarget_RangePolicy.o - OBJ_OPENMPTARGET += TestOpenMPTarget_ViewAPI_a.o TestOpenMPTarget_ViewAPI_b.o TestOpenMPTarget_ViewAPI_c.o TestOpenMPTarget_ViewAPI_d.o TestOpenMPTarget_ViewAPI_e.o #Some commented out code + OBJ_OPENMPTARGET += TestOpenMPTarget_ViewAPI_a.o TestOpenMPTarget_ViewAPI_b.o TestOpenMPTarget_ViewAPI_c.o TestOpenMPTarget_ViewAPI_d.o #Some commented out code + #OBJ_OPENMPTARGET += TestOpenMPTarget_ViewAPI_e.o OBJ_OPENMPTARGET += TestOpenMPTarget_DeepCopyAlignment.o OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_a.o OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_b.o - OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_subview.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_subview.o #OBJ_OPENMPTARGET += TestOpenMPTarget_ViewOfClass.o OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_a.o TestOpenMPTarget_SubView_b.o #The following subview tests need something like UVM: @@ -255,12 +256,13 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c07.o TestOpenMPTarget_SubView_c08.o TestOpenMPTarget_SubView_c09.o #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c10.o TestOpenMPTarget_SubView_c11.o TestOpenMPTarget_SubView_c12.o #OBJ_OPENMPTARGET += TestOpenMPTarget_Reductions.o # Need custom reductions - #OBJ_OPENMPTARGET += TestOpenMPTarget_Reducers_a.o TestOpenMPTarget_Reducers_b.o TestOpenMPTarget_Reducers_c.o TestOpenMPTarget_Reducers_d.o + OBJ_OPENMPTARGET += TestOpenMPTarget_Reducers_a.o TestOpenMPTarget_Reducers_b.o TestOpenMPTarget_Reducers_c.o TestOpenMPTarget_Reducers_d.o #OBJ_OPENMPTARGET += TestOpenMPTarget_Scan.o OBJ_OPENMPTARGET += TestOpenMPTarget_Complex.o OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_int.o TestOpenMPTarget_AtomicOperations_unsignedint.o TestOpenMPTarget_AtomicOperations_longint.o OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_unsignedlongint.o TestOpenMPTarget_AtomicOperations_longlongint.o TestOpenMPTarget_AtomicOperations_double.o TestOpenMPTarget_AtomicOperations_float.o - OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_complexfloat.o TestOpenMPTarget_AtomicOperations_complexdouble.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_complexfloat.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_complexdouble.o OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicViews.o OBJ_OPENMPTARGET += TestOpenMPTarget_Atomics.o # Commented Out Arbitrary Type Atomics #OBJ_OPENMPTARGET += TestOpenMPTarget_Team.o # There is still a static function in this @@ -275,28 +277,26 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) TEST_TARGETS += test-openmptarget endif -ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1) - OBJ_QTHREADS = TestQthreads_Other.o TestQthreads_Reductions.o TestQthreads_Atomics.o TestQthreads_Team.o - OBJ_QTHREADS += TestQthreads_SubView_a.o TestQthreads_SubView_b.o - OBJ_QTHREADS += TestQthreads_SubView_c01.o TestQthreads_SubView_c02.o TestQthreads_SubView_c03.o - OBJ_QTHREADS += TestQthreads_SubView_c04.o TestQthreads_SubView_c05.o TestQthreads_SubView_c06.o - OBJ_QTHREADS += TestQthreads_SubView_c07.o TestQthreads_SubView_c08.o TestQthreads_SubView_c09.o - OBJ_QTHREADS += TestQthreads_SubView_c10.o TestQthreads_SubView_c11.o TestQthreads_SubView_c12.o - OBJ_QTHREADS += TestQthreads_ViewAPI_a.o TestQthreads_ViewAPI_b.o TestQthreads_ViewAPI_c.o TestQthreads_ViewAPI_d.o TestQthreads_ViewAPI_e.o UnitTestMain.o gtest-all.o - TARGETS += KokkosCore_UnitTest_Qthreads - - OBJ_QTHREADS2 = UnitTestMainInit.o gtest-all.o - OBJ_QTHREADS2 += TestQthreads_Complex.o - TARGETS += KokkosCore_UnitTest_Qthreads2 - - TEST_TARGETS += test-qthreads +ifeq ($(KOKKOS_INTERNAL_USE_HIP), 1) + OBJ_HIP = UnitTestMainInit.o gtest-all.o + OBJ_HIP += TestHIP_Init.o + OBJ_HIP += TestHIP_Reducers_a.o TestHIP_Reducers_b.o TestHIP_Reducers_c.o TestHIP_Reducers_d.o + OBJ_HIP += TestHIP_Reductions.o + OBJ_HIP += TestHIP_MDRange_a.o TestHIP_MDRange_b.o TestHIP_MDRange_c.o TestHIP_MDRange_d.o TestHIP_MDRange_e.o + OBJ_HIP += TestHIP_Spaces.o + OBJ_HIP += TestHIPHostPinned_ViewCopy.o TestHIPHostPinned_ViewAPI_a.o TestHIPHostPinned_ViewAPI_b.o TestHIPHostPinned_ViewAPI_c.o TestHIPHostPinned_ViewAPI_d.o TestHIPHostPinned_ViewAPI_e.o + OBJ_HIP += TestHIPHostPinned_ViewMapping_a.o TestHIPHostPinned_ViewMapping_b.o TestHIPHostPinned_ViewMapping_subview.o + + TARGETS += KokkosCore_UnitTest_HIP + + TEST_TARGETS += test-hip endif ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) OBJ_HPX = UnitTestMainInit.o gtest-all.o OBJ_HPX += TestHPX_Init.o OBJ_HPX += TestHPX_SharedAlloc.o - OBJ_HPX += TestHPX_RangePolicy.o + OBJ_HPX += TestHPX_RangePolicy.o TestHPX_RangePolicyRequire.o OBJ_HPX += TestHPX_View_64bit.o OBJ_HPX += TestHPX_ViewAPI_a.o TestHPX_ViewAPI_b.o TestHPX_ViewAPI_c.o TestHPX_ViewAPI_d.o TestHPX_ViewAPI_e.o OBJ_HPX += TestHPX_ViewMapping_a.o TestHPX_ViewMapping_b.o TestHPX_ViewMapping_subview.o TestHPX_ViewResize.o @@ -335,7 +335,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) OBJ_SERIAL = UnitTestMainInit.o gtest-all.o OBJ_SERIAL += TestSerial_Init.o OBJ_SERIAL += TestSerial_SharedAlloc.o - OBJ_SERIAL += TestSerial_RangePolicy.o + OBJ_SERIAL += TestSerial_RangePolicy.o TestSerial_RangePolicyRequire.o OBJ_SERIAL += TestSerial_View_64bit.o OBJ_SERIAL += TestSerial_ViewAPI_a.o TestSerial_ViewAPI_b.o TestSerial_ViewAPI_c.o TestSerial_ViewAPI_d.o TestSerial_ViewAPI_e.o OBJ_SERIAL += TestSerial_DeepCopyAlignment.o @@ -414,7 +414,7 @@ TEST_TARGETS += ${INITTESTS_TEST_TARGETS} KokkosCore_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Cuda - + KokkosCore_UnitTest_CudaInterOpInit: UnitTestMain.o gtest-all.o TestCuda_InterOp_Init.o $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestCuda_InterOp_Init.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_CudaInterOpInit KokkosCore_UnitTest_CudaInterOpStreams: UnitTestMain.o gtest-all.o TestCuda_InterOp_Streams.o $(KOKKOS_LINK_DEPENDS) @@ -438,11 +438,8 @@ KokkosCore_UnitTest_OpenMPTarget: $(OBJ_OPENMPTARGET) $(KOKKOS_LINK_DEPENDS) KokkosCore_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Serial -KokkosCore_UnitTest_Qthreads: $(OBJ_QTHREADS) $(KOKKOS_LINK_DEPENDS) - $(LINK) $(EXTRA_PATH) $(OBJ_QTHREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Qthreads - -KokkosCore_UnitTest_Qthreads2: $(OBJ_QTHREADS2) $(KOKKOS_LINK_DEPENDS) - $(LINK) $(EXTRA_PATH) $(OBJ_QTHREADS2) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Qthreads2 +KokkosCore_UnitTest_HIP: $(OBJ_HIP) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) $(OBJ_HIP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_HIP KokkosCore_UnitTest_HPX: $(OBJ_HPX) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_HPX) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_HPX @@ -496,9 +493,8 @@ test-openmptarget: KokkosCore_UnitTest_OpenMPTarget test-serial: KokkosCore_UnitTest_Serial ./KokkosCore_UnitTest_Serial -test-qthreads: KokkosCore_UnitTest_Qthreads KokkosCore_UnitTest_Qthreads2 - ./KokkosCore_UnitTest_Qthreads - ./KokkosCore_UnitTest_Qthreads2 +test-hip: KokkosCore_UnitTest_HIP + ./KokkosCore_UnitTest_HIP test-hpx: KokkosCore_UnitTest_HPX ./KokkosCore_UnitTest_HPX diff --git a/lib/kokkos/core/unit_test/TestAtomic.hpp b/lib/kokkos/core/unit_test/TestAtomic.hpp index a72a179e02..809f9dc01f 100644 --- a/lib/kokkos/core/unit_test/TestAtomic.hpp +++ b/lib/kokkos/core/unit_test/TestAtomic.hpp @@ -527,7 +527,19 @@ TEST(TEST_CATEGORY, atomics) { ASSERT_TRUE((TestAtomic::Loop(100, 3))); #ifndef KOKKOS_ENABLE_OPENMPTARGET -#ifndef KOKKOS_ENABLE_ROCM // ROCM doesn't yet support atomics for >64bit types + ASSERT_TRUE((TestAtomic::Loop, TEST_EXECSPACE>(1, 1))); + ASSERT_TRUE((TestAtomic::Loop, TEST_EXECSPACE>(1, 2))); + ASSERT_TRUE((TestAtomic::Loop, TEST_EXECSPACE>(1, 3))); + + ASSERT_TRUE( + (TestAtomic::Loop, TEST_EXECSPACE>(100, 1))); + ASSERT_TRUE( + (TestAtomic::Loop, TEST_EXECSPACE>(100, 2))); + ASSERT_TRUE( + (TestAtomic::Loop, TEST_EXECSPACE>(100, 3))); + + // FIXME_HIP HIP doesn't yet support atomics for >64bit types properly +#ifndef KOKKOS_ENABLE_HIP ASSERT_TRUE( (TestAtomic::Loop, TEST_EXECSPACE>(1, 1))); ASSERT_TRUE( @@ -542,17 +554,8 @@ TEST(TEST_CATEGORY, atomics) { ASSERT_TRUE( (TestAtomic::Loop, TEST_EXECSPACE>(100, 3))); - ASSERT_TRUE((TestAtomic::Loop, TEST_EXECSPACE>(1, 1))); - ASSERT_TRUE((TestAtomic::Loop, TEST_EXECSPACE>(1, 2))); - ASSERT_TRUE((TestAtomic::Loop, TEST_EXECSPACE>(1, 3))); - - ASSERT_TRUE( - (TestAtomic::Loop, TEST_EXECSPACE>(100, 1))); - ASSERT_TRUE( - (TestAtomic::Loop, TEST_EXECSPACE>(100, 2))); - ASSERT_TRUE( - (TestAtomic::Loop, TEST_EXECSPACE>(100, 3))); - +// WORKAROUND MSVC +#ifndef _WIN32 ASSERT_TRUE( (TestAtomic::Loop, TEST_EXECSPACE>(100, 1))); ASSERT_TRUE( @@ -561,6 +564,7 @@ TEST(TEST_CATEGORY, atomics) { (TestAtomic::Loop, TEST_EXECSPACE>(100, 3))); #endif #endif +#endif } } // namespace Test diff --git a/lib/kokkos/core/unit_test/TestAtomicViews.hpp b/lib/kokkos/core/unit_test/TestAtomicViews.hpp index d7a45dc40f..109598e8c6 100644 --- a/lib/kokkos/core/unit_test/TestAtomicViews.hpp +++ b/lib/kokkos/core/unit_test/TestAtomicViews.hpp @@ -97,8 +97,8 @@ struct TestViewOperator_LeftAndRight { right_view right; stride_view left_stride; stride_view right_stride; - long left_alloc; - long right_alloc; + int64_t left_alloc; + int64_t right_alloc; TestViewOperator_LeftAndRight() : left("left"), @@ -255,11 +255,11 @@ class TestAtomicViewAPI { ASSERT_EQ(ax.use_count(), size_t(4)); ASSERT_EQ(const_ax.use_count(), ax.use_count()); - ASSERT_FALSE(ax.data() == 0); - ASSERT_FALSE(const_ax.data() == 0); // referenceable ptr - ASSERT_FALSE(unmanaged_ax.data() == 0); - ASSERT_FALSE(unmanaged_ax_from_ptr_dx.data() == 0); - ASSERT_FALSE(ay.data() == 0); + ASSERT_FALSE(ax.data() == nullptr); + ASSERT_FALSE(const_ax.data() == nullptr); // referenceable ptr + ASSERT_FALSE(unmanaged_ax.data() == nullptr); + ASSERT_FALSE(unmanaged_ax_from_ptr_dx.data() == nullptr); + ASSERT_FALSE(ay.data() == nullptr); // ASSERT_NE( ax, ay ); // Above test results in following runtime error from gtest: // Expected: (ax) != (ay), actual: 32-byte object <30-01 D0-A0 D8-7F @@ -318,13 +318,13 @@ struct InitFunctor_Seq { typedef Kokkos::View view_type; view_type input; - const long length; + const int64_t length; - InitFunctor_Seq(view_type& input_, const long length_) + InitFunctor_Seq(view_type& input_, const int64_t length_) : input(input_), length(length_) {} KOKKOS_INLINE_FUNCTION - void operator()(const long i) const { + void operator()(const int64_t i) const { if (i < length) { input(i) = (T)i; } @@ -336,15 +336,15 @@ struct InitFunctor_ModTimes { typedef Kokkos::View view_type; view_type input; - const long length; - const long remainder; + const int64_t length; + const int64_t remainder; - InitFunctor_ModTimes(view_type& input_, const long length_, - const long remainder_) + InitFunctor_ModTimes(view_type& input_, const int64_t length_, + const int64_t remainder_) : input(input_), length(length_), remainder(remainder_) {} KOKKOS_INLINE_FUNCTION - void operator()(const long i) const { + void operator()(const int64_t i) const { if (i < length) { if (i % (remainder + 1) == remainder) { input(i) = (T)2; @@ -360,15 +360,15 @@ struct InitFunctor_ModShift { typedef Kokkos::View view_type; view_type input; - const long length; - const long remainder; + const int64_t length; + const int64_t remainder; - InitFunctor_ModShift(view_type& input_, const long length_, - const long remainder_) + InitFunctor_ModShift(view_type& input_, const int64_t length_, + const int64_t remainder_) : input(input_), length(length_), remainder(remainder_) {} KOKKOS_INLINE_FUNCTION - void operator()(const long i) const { + void operator()(const int64_t i) const { if (i < length) { if (i % (remainder + 1) == remainder) { input(i) = 1; @@ -390,15 +390,15 @@ struct PlusEqualAtomicViewFunctor { view_type input; atomic_view_type even_odd_result; - const long length; + const int64_t length; // Wrap the result view in an atomic view, use this for operator PlusEqualAtomicViewFunctor(const view_type& input_, - view_type& even_odd_result_, const long length_) + view_type& even_odd_result_, const int64_t length_) : input(input_), even_odd_result(even_odd_result_), length(length_) {} KOKKOS_INLINE_FUNCTION - void operator()(const long i) const { + void operator()(const int64_t i) const { if (i < length) { if (i % 2 == 0) { even_odd_result(0) += input(i); @@ -410,11 +410,11 @@ struct PlusEqualAtomicViewFunctor { }; template -T PlusEqualAtomicView(const long input_length) { +T PlusEqualAtomicView(const int64_t input_length) { typedef Kokkos::View view_type; typedef typename view_type::HostMirror host_view_type; - const long length = input_length; + const int64_t length = input_length; view_type input("input_view", length); view_type result_view("result_view", 2); @@ -435,19 +435,19 @@ T PlusEqualAtomicView(const long input_length) { } template -T PlusEqualAtomicViewCheck(const long input_length) { - const long N = input_length; +T PlusEqualAtomicViewCheck(const int64_t input_length) { + const int64_t N = input_length; T result[2]; if (N % 2 == 0) { - const long half_sum_end = (N / 2) - 1; - const long full_sum_end = N - 1; + const int64_t half_sum_end = (N / 2) - 1; + const int64_t full_sum_end = N - 1; result[0] = half_sum_end * (half_sum_end + 1) / 2; // Even sum. result[1] = (full_sum_end * (full_sum_end + 1) / 2) - result[0]; // Odd sum. } else { - const long half_sum_end = (T)(N / 2); - const long full_sum_end = N - 2; + const int64_t half_sum_end = (T)(N / 2); + const int64_t full_sum_end = N - 2; result[0] = half_sum_end * (half_sum_end - 1) / 2; // Even sum. result[1] = (full_sum_end * (full_sum_end - 1) / 2) - result[0]; // Odd sum. @@ -457,7 +457,7 @@ T PlusEqualAtomicViewCheck(const long input_length) { } template -bool PlusEqualAtomicViewTest(long input_length) { +bool PlusEqualAtomicViewTest(int64_t input_length) { T res = PlusEqualAtomicView(input_length); T resSerial = PlusEqualAtomicViewCheck(input_length); @@ -487,15 +487,16 @@ struct MinusEqualAtomicViewFunctor { view_type input; atomic_view_type even_odd_result; - const long length; + const int64_t length; // Wrap the result view in an atomic view, use this for operator. MinusEqualAtomicViewFunctor(const view_type& input_, - view_type& even_odd_result_, const long length_) + view_type& even_odd_result_, + const int64_t length_) : input(input_), even_odd_result(even_odd_result_), length(length_) {} KOKKOS_INLINE_FUNCTION - void operator()(const long i) const { + void operator()(const int64_t i) const { if (i < length) { if (i % 2 == 0) { even_odd_result(0) -= input(i); @@ -507,11 +508,11 @@ struct MinusEqualAtomicViewFunctor { }; template -T MinusEqualAtomicView(const long input_length) { +T MinusEqualAtomicView(const int64_t input_length) { typedef Kokkos::View view_type; typedef typename view_type::HostMirror host_view_type; - const long length = input_length; + const int64_t length = input_length; view_type input("input_view", length); view_type result_view("result_view", 2); @@ -532,19 +533,19 @@ T MinusEqualAtomicView(const long input_length) { } template -T MinusEqualAtomicViewCheck(const long input_length) { - const long N = input_length; +T MinusEqualAtomicViewCheck(const int64_t input_length) { + const int64_t N = input_length; T result[2]; if (N % 2 == 0) { - const long half_sum_end = (N / 2) - 1; - const long full_sum_end = N - 1; + const int64_t half_sum_end = (N / 2) - 1; + const int64_t full_sum_end = N - 1; result[0] = -1 * (half_sum_end * (half_sum_end + 1) / 2); // Even sum. result[1] = -1 * ((full_sum_end * (full_sum_end + 1) / 2) + result[0]); // Odd sum. } else { - const long half_sum_end = (long)(N / 2); - const long full_sum_end = N - 2; + const int64_t half_sum_end = (int64_t)(N / 2); + const int64_t full_sum_end = N - 2; result[0] = -1 * (half_sum_end * (half_sum_end - 1) / 2); // Even sum. result[1] = -1 * ((full_sum_end * (full_sum_end - 1) / 2) + result[0]); // Odd sum. @@ -554,7 +555,7 @@ T MinusEqualAtomicViewCheck(const long input_length) { } template -bool MinusEqualAtomicViewTest(long input_length) { +bool MinusEqualAtomicViewTest(int64_t input_length) { T res = MinusEqualAtomicView(input_length); T resSerial = MinusEqualAtomicViewCheck(input_length); @@ -584,15 +585,15 @@ struct TimesEqualAtomicViewFunctor { view_type input; atomic_view_type result; - const long length; + const int64_t length; // Wrap the result view in an atomic view, use this for operator TimesEqualAtomicViewFunctor(const view_type& input_, view_type& result_, - const long length_) + const int64_t length_) : input(input_), result(result_), length(length_) {} KOKKOS_INLINE_FUNCTION - void operator()(const long i) const { + void operator()(const int64_t i) const { if (i < length && i > 0) { result(0) *= (double)input(i); } @@ -600,11 +601,11 @@ struct TimesEqualAtomicViewFunctor { }; template -T TimesEqualAtomicView(const long input_length, const long remainder) { +T TimesEqualAtomicView(const int64_t input_length, const int64_t remainder) { typedef Kokkos::View view_type; typedef typename view_type::HostMirror host_view_type; - const long length = input_length; + const int64_t length = input_length; view_type input("input_view", length); view_type result_view("result_view", 1); @@ -626,12 +627,13 @@ T TimesEqualAtomicView(const long input_length, const long remainder) { } template -T TimesEqualAtomicViewCheck(const long input_length, const long remainder) { +T TimesEqualAtomicViewCheck(const int64_t input_length, + const int64_t remainder) { // Analytical result. - const long N = input_length; - T result = 1.0; + const int64_t N = input_length; + T result = 1.0; - for (long i = 2; i < N; ++i) { + for (int64_t i = 2; i < N; ++i) { if (i % (remainder + 1) == remainder) { result *= 2.0; } else { @@ -643,8 +645,8 @@ T TimesEqualAtomicViewCheck(const long input_length, const long remainder) { } template -bool TimesEqualAtomicViewTest(const long input_length) { - const long remainder = 23; +bool TimesEqualAtomicViewTest(const int64_t input_length) { + const int64_t remainder = 23; T res = TimesEqualAtomicView(input_length, remainder); T resSerial = TimesEqualAtomicViewCheck(input_length, remainder); @@ -675,15 +677,15 @@ struct DivEqualAtomicViewFunctor { view_type input; atomic_view_type result; - const long length; + const int64_t length; // Wrap the result view in an atomic view, use this for operator. DivEqualAtomicViewFunctor(const view_type& input_, scalar_view_type& result_, - const long length_) + const int64_t length_) : input(input_), result(result_), length(length_) {} KOKKOS_INLINE_FUNCTION - void operator()(const long i) const { + void operator()(const int64_t i) const { if (i < length && i > 0) { result() /= (double)(input(i)); } @@ -691,12 +693,12 @@ struct DivEqualAtomicViewFunctor { }; template -T DivEqualAtomicView(const long input_length, const long remainder) { +T DivEqualAtomicView(const int64_t input_length, const int64_t remainder) { typedef Kokkos::View view_type; typedef Kokkos::View scalar_view_type; typedef typename scalar_view_type::HostMirror host_scalar_view_type; - const long length = input_length; + const int64_t length = input_length; view_type input("input_view", length); scalar_view_type result_view("result_view"); @@ -718,10 +720,10 @@ T DivEqualAtomicView(const long input_length, const long remainder) { } template -T DivEqualAtomicViewCheck(const long input_length, const long remainder) { - const long N = input_length; - T result = 12121212121.0; - for (long i = 2; i < N; ++i) { +T DivEqualAtomicViewCheck(const int64_t input_length, const int64_t remainder) { + const int64_t N = input_length; + T result = 12121212121.0; + for (int64_t i = 2; i < N; ++i) { if (i % (remainder + 1) == remainder) { result /= 1.0; } else { @@ -733,8 +735,8 @@ T DivEqualAtomicViewCheck(const long input_length, const long remainder) { } template -bool DivEqualAtomicViewTest(const long input_length) { - const long remainder = 23; +bool DivEqualAtomicViewTest(const int64_t input_length) { + const int64_t remainder = 23; T res = DivEqualAtomicView(input_length, remainder); T resSerial = DivEqualAtomicViewCheck(input_length, remainder); @@ -766,15 +768,15 @@ struct ModEqualAtomicViewFunctor { view_type input; atomic_view_type result; - const long length; + const int64_t length; // Wrap the result view in an atomic view, use this for operator. ModEqualAtomicViewFunctor(const view_type& input_, scalar_view_type& result_, - const long length_) + const int64_t length_) : input(input_), result(result_), length(length_) {} KOKKOS_INLINE_FUNCTION - void operator()(const long i) const { + void operator()(const int64_t i) const { if (i < length && i > 0) { result() %= (double)(input(i)); } @@ -782,12 +784,12 @@ struct ModEqualAtomicViewFunctor { }; template -T ModEqualAtomicView(const long input_length, const long remainder) { +T ModEqualAtomicView(const int64_t input_length, const int64_t remainder) { typedef Kokkos::View view_type; typedef Kokkos::View scalar_view_type; typedef typename scalar_view_type::HostMirror host_scalar_view_type; - const long length = input_length; + const int64_t length = input_length; view_type input("input_view", length); scalar_view_type result_view("result_view"); @@ -809,10 +811,10 @@ T ModEqualAtomicView(const long input_length, const long remainder) { } template -T ModEqualAtomicViewCheck(const long input_length, const long remainder) { - const long N = input_length; - T result = 12121212121; - for (long i = 2; i < N; ++i) { +T ModEqualAtomicViewCheck(const int64_t input_length, const int64_t remainder) { + const int64_t N = input_length; + T result = 12121212121; + for (int64_t i = 2; i < N; ++i) { if (i % (remainder + 1) == remainder) { result %= 1; } else { @@ -824,12 +826,12 @@ T ModEqualAtomicViewCheck(const long input_length, const long remainder) { } template -bool ModEqualAtomicViewTest(const long input_length) { +bool ModEqualAtomicViewTest(const int64_t input_length) { static_assert(std::is_integral::value, "ModEqualAtomicView Error: Type must be integral type for this " "unit test"); - const long remainder = 23; + const int64_t remainder = 23; T res = ModEqualAtomicView(input_length, remainder); T resSerial = ModEqualAtomicViewCheck(input_length, remainder); @@ -861,16 +863,16 @@ struct RSEqualAtomicViewFunctor { const view_type input; atomic_view_type result; - const long length; - const long value; + const int64_t length; + const int64_t value; // Wrap the result view in an atomic view, use this for operator. RSEqualAtomicViewFunctor(const view_type& input_, result_view_type& result_, - const long& length_, const long& value_) + const int64_t& length_, const int64_t& value_) : input(input_), result(result_), length(length_), value(value_) {} KOKKOS_INLINE_FUNCTION - void operator()(const long i) const { + void operator()(const int64_t i) const { if (i < length) { if (i % 4 == 0) { result(1, 0, 0, 0) >>= input(i); @@ -886,13 +888,13 @@ struct RSEqualAtomicViewFunctor { }; template -T RSEqualAtomicView(const long input_length, const long value, - const long remainder) { +T RSEqualAtomicView(const int64_t input_length, const int64_t value, + const int64_t remainder) { typedef Kokkos::View view_type; typedef Kokkos::View result_view_type; typedef typename result_view_type::HostMirror host_scalar_view_type; - const long length = input_length; + const int64_t length = input_length; view_type input("input_view", length); result_view_type result_view("result_view", 2, 2, 2, 2); @@ -918,8 +920,8 @@ T RSEqualAtomicView(const long input_length, const long value, } template -T RSEqualAtomicViewCheck(const long input_length, const long value, - const long remainder) { +T RSEqualAtomicViewCheck(const int64_t input_length, const int64_t value, + const int64_t remainder) { T result[4]; result[0] = value; result[1] = value; @@ -927,7 +929,7 @@ T RSEqualAtomicViewCheck(const long input_length, const long value, result[3] = value; T* input = new T[input_length]; - for (long i = 0; i < input_length; ++i) { + for (int64_t i = 0; i < input_length; ++i) { if (i % (remainder + 1) == remainder) { input[i] = 1; } else { @@ -935,7 +937,7 @@ T RSEqualAtomicViewCheck(const long input_length, const long value, } } - for (long i = 0; i < input_length; ++i) { + for (int64_t i = 0; i < input_length; ++i) { if (i % 4 == 0) { result[0] >>= input[i]; } else if (i % 4 == 1) { @@ -953,12 +955,12 @@ T RSEqualAtomicViewCheck(const long input_length, const long value, } template -bool RSEqualAtomicViewTest(const long input_length) { +bool RSEqualAtomicViewTest(const int64_t input_length) { static_assert(std::is_integral::value, "RSEqualAtomicViewTest: Must be integral type for test"); - const long remainder = 61042; // prime - 1 - const long value = 1073741825; // 2^30+1 + const int64_t remainder = 61042; // prime - 1 + const int64_t value = 1073741825; // 2^30+1 T res = RSEqualAtomicView(input_length, value, remainder); T resSerial = RSEqualAtomicViewCheck(input_length, value, remainder); @@ -989,16 +991,16 @@ struct LSEqualAtomicViewFunctor { view_type input; atomic_view_type result; - const long length; - const long value; + const int64_t length; + const int64_t value; // Wrap the result view in an atomic view, use this for operator. LSEqualAtomicViewFunctor(const view_type& input_, result_view_type& result_, - const long& length_, const long& value_) + const int64_t& length_, const int64_t& value_) : input(input_), result(result_), length(length_), value(value_) {} KOKKOS_INLINE_FUNCTION - void operator()(const long i) const { + void operator()(const int64_t i) const { if (i < length) { if (i % 4 == 0) { result(1, 0, 0, 0) <<= input(i); @@ -1014,13 +1016,13 @@ struct LSEqualAtomicViewFunctor { }; template -T LSEqualAtomicView(const long input_length, const long value, - const long remainder) { +T LSEqualAtomicView(const int64_t input_length, const int64_t value, + const int64_t remainder) { typedef Kokkos::View view_type; typedef Kokkos::View result_view_type; typedef typename result_view_type::HostMirror host_scalar_view_type; - const long length = input_length; + const int64_t length = input_length; view_type input("input_view", length); result_view_type result_view("result_view", 2, 2, 2, 2); @@ -1046,8 +1048,8 @@ T LSEqualAtomicView(const long input_length, const long value, } template -T LSEqualAtomicViewCheck(const long input_length, const long value, - const long remainder) { +T LSEqualAtomicViewCheck(const int64_t input_length, const int64_t value, + const int64_t remainder) { T result[4]; result[0] = value; result[1] = value; @@ -1055,7 +1057,7 @@ T LSEqualAtomicViewCheck(const long input_length, const long value, result[3] = value; T* input = new T[input_length]; - for (long i = 0; i < input_length; ++i) { + for (int64_t i = 0; i < input_length; ++i) { if (i % (remainder + 1) == remainder) { input[i] = 1; } else { @@ -1063,7 +1065,7 @@ T LSEqualAtomicViewCheck(const long input_length, const long value, } } - for (long i = 0; i < input_length; ++i) { + for (int64_t i = 0; i < input_length; ++i) { if (i % 4 == 0) { result[0] <<= input[i]; } else if (i % 4 == 1) { @@ -1081,12 +1083,12 @@ T LSEqualAtomicViewCheck(const long input_length, const long value, } template -bool LSEqualAtomicViewTest(const long input_length) { +bool LSEqualAtomicViewTest(const int64_t input_length) { static_assert(std::is_integral::value, "LSEqualAtomicViewTest: Must be integral type for test"); - const long remainder = 61042; // prime - 1 - const long value = 1; // 2^30+1 + const int64_t remainder = 61042; // prime - 1 + const int64_t value = 1; // 2^30+1 T res = LSEqualAtomicView(input_length, value, remainder); T resSerial = LSEqualAtomicViewCheck(input_length, value, remainder); @@ -1116,15 +1118,15 @@ struct AndEqualAtomicViewFunctor { view_type input; atomic_view_type even_odd_result; - const long length; + const int64_t length; // Wrap the result view in an atomic view, use this for operator. AndEqualAtomicViewFunctor(const view_type& input_, - view_type& even_odd_result_, const long length_) + view_type& even_odd_result_, const int64_t length_) : input(input_), even_odd_result(even_odd_result_), length(length_) {} KOKKOS_INLINE_FUNCTION - void operator()(const long i) const { + void operator()(const int64_t i) const { if (i < length) { if (i % 2 == 0) { even_odd_result(0) &= input(i); @@ -1136,11 +1138,11 @@ struct AndEqualAtomicViewFunctor { }; template -T AndEqualAtomicView(const long input_length) { +T AndEqualAtomicView(const int64_t input_length) { typedef Kokkos::View view_type; typedef typename view_type::HostMirror host_view_type; - const long length = input_length; + const int64_t length = input_length; view_type input("input_view", length); view_type result_view("result_view", 2); @@ -1162,10 +1164,10 @@ T AndEqualAtomicView(const long input_length) { } template -T AndEqualAtomicViewCheck(const long input_length) { - const long N = input_length; - T result[2] = {1}; - for (long i = 0; i < N; ++i) { +T AndEqualAtomicViewCheck(const int64_t input_length) { + const int64_t N = input_length; + T result[2] = {1}; + for (int64_t i = 0; i < N; ++i) { if (N % 2 == 0) { result[0] &= (T)i; } else { @@ -1177,7 +1179,7 @@ T AndEqualAtomicViewCheck(const long input_length) { } template -bool AndEqualAtomicViewTest(long input_length) { +bool AndEqualAtomicViewTest(int64_t input_length) { static_assert(std::is_integral::value, "AndEqualAtomicViewTest: Must be integral type for test"); @@ -1210,15 +1212,15 @@ struct OrEqualAtomicViewFunctor { view_type input; atomic_view_type even_odd_result; - const long length; + const int64_t length; // Wrap the result view in an atomic view, use this for operator. OrEqualAtomicViewFunctor(const view_type& input_, view_type& even_odd_result_, - const long length_) + const int64_t length_) : input(input_), even_odd_result(even_odd_result_), length(length_) {} KOKKOS_INLINE_FUNCTION - void operator()(const long i) const { + void operator()(const int64_t i) const { if (i < length) { if (i % 2 == 0) { even_odd_result(0) |= input(i); @@ -1230,11 +1232,11 @@ struct OrEqualAtomicViewFunctor { }; template -T OrEqualAtomicView(const long input_length) { +T OrEqualAtomicView(const int64_t input_length) { typedef Kokkos::View view_type; typedef typename view_type::HostMirror host_view_type; - const long length = input_length; + const int64_t length = input_length; view_type input("input_view", length); view_type result_view("result_view", 2); @@ -1255,10 +1257,10 @@ T OrEqualAtomicView(const long input_length) { } template -T OrEqualAtomicViewCheck(const long input_length) { - const long N = input_length; - T result[2] = {0}; - for (long i = 0; i < N; ++i) { +T OrEqualAtomicViewCheck(const int64_t input_length) { + const int64_t N = input_length; + T result[2] = {0}; + for (int64_t i = 0; i < N; ++i) { if (i % 2 == 0) { result[0] |= (T)i; } else { @@ -1270,7 +1272,7 @@ T OrEqualAtomicViewCheck(const long input_length) { } template -bool OrEqualAtomicViewTest(long input_length) { +bool OrEqualAtomicViewTest(int64_t input_length) { static_assert(std::is_integral::value, "OrEqualAtomicViewTest: Must be integral type for test"); @@ -1303,15 +1305,15 @@ struct XOrEqualAtomicViewFunctor { view_type input; atomic_view_type even_odd_result; - const long length; + const int64_t length; // Wrap the result view in an atomic view, use this for operator. XOrEqualAtomicViewFunctor(const view_type& input_, - view_type& even_odd_result_, const long length_) + view_type& even_odd_result_, const int64_t length_) : input(input_), even_odd_result(even_odd_result_), length(length_) {} KOKKOS_INLINE_FUNCTION - void operator()(const long i) const { + void operator()(const int64_t i) const { if (i < length) { if (i % 2 == 0) { even_odd_result(0) ^= input(i); @@ -1323,11 +1325,11 @@ struct XOrEqualAtomicViewFunctor { }; template -T XOrEqualAtomicView(const long input_length) { +T XOrEqualAtomicView(const int64_t input_length) { typedef Kokkos::View view_type; typedef typename view_type::HostMirror host_view_type; - const long length = input_length; + const int64_t length = input_length; view_type input("input_view", length); view_type result_view("result_view", 2); @@ -1348,10 +1350,10 @@ T XOrEqualAtomicView(const long input_length) { } template -T XOrEqualAtomicViewCheck(const long input_length) { - const long N = input_length; - T result[2] = {0}; - for (long i = 0; i < N; ++i) { +T XOrEqualAtomicViewCheck(const int64_t input_length) { + const int64_t N = input_length; + T result[2] = {0}; + for (int64_t i = 0; i < N; ++i) { if (i % 2 == 0) { result[0] ^= (T)i; } else { @@ -1363,7 +1365,7 @@ T XOrEqualAtomicViewCheck(const long input_length) { } template -bool XOrEqualAtomicViewTest(long input_length) { +bool XOrEqualAtomicViewTest(int64_t input_length) { static_assert(std::is_integral::value, "XOrEqualAtomicViewTest: Must be integral type for test"); @@ -1426,38 +1428,38 @@ bool AtomicViewsTestNonIntegralType(const int length, int test) { namespace Test { TEST(TEST_CATEGORY, atomic_views_integral) { - const long length = 1000000; + const int64_t length = 1000000; { // Integral Types. ASSERT_TRUE( - (TestAtomicViews::AtomicViewsTestIntegralType( + (TestAtomicViews::AtomicViewsTestIntegralType( length, 1))); ASSERT_TRUE( - (TestAtomicViews::AtomicViewsTestIntegralType( + (TestAtomicViews::AtomicViewsTestIntegralType( length, 2))); ASSERT_TRUE( - (TestAtomicViews::AtomicViewsTestIntegralType( + (TestAtomicViews::AtomicViewsTestIntegralType( length, 3))); ASSERT_TRUE( - (TestAtomicViews::AtomicViewsTestIntegralType( + (TestAtomicViews::AtomicViewsTestIntegralType( length, 4))); ASSERT_TRUE( - (TestAtomicViews::AtomicViewsTestIntegralType( + (TestAtomicViews::AtomicViewsTestIntegralType( length, 5))); ASSERT_TRUE( - (TestAtomicViews::AtomicViewsTestIntegralType( + (TestAtomicViews::AtomicViewsTestIntegralType( length, 6))); ASSERT_TRUE( - (TestAtomicViews::AtomicViewsTestIntegralType( + (TestAtomicViews::AtomicViewsTestIntegralType( length, 7))); ASSERT_TRUE( - (TestAtomicViews::AtomicViewsTestIntegralType( + (TestAtomicViews::AtomicViewsTestIntegralType( length, 8))); } } TEST(TEST_CATEGORY, atomic_views_nonintegral) { - const long length = 1000000; + const int64_t length = 1000000; { // Non-Integral Types. ASSERT_TRUE(( diff --git a/lib/kokkos/core/unit_test/TestCTestDevice.cpp b/lib/kokkos/core/unit_test/TestCTestDevice.cpp new file mode 100644 index 0000000000..b2ee79b856 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestCTestDevice.cpp @@ -0,0 +1,138 @@ +#include + +namespace Kokkos { +namespace Impl { + +int get_ctest_gpu(const char *local_rank_str); + +} // namespace Impl +} // namespace Kokkos + +#ifdef _WIN32 +int setenv(const char *name, const char *value, int overwrite) { + int errcode = 0; + if (!overwrite) { + size_t envsize = 0; + errcode = getenv_s(&envsize, NULL, 0, name); + if (errcode || envsize) return errcode; + } + return _putenv_s(name, value); +} + +int unsetenv(const char *name) { return _putenv_s(name, ""); } +#endif + +// Needed because https://github.com/google/googletest/issues/952 has not been +// resolved +#define EXPECT_THROW_WITH_MESSAGE(stmt, etype, whatstring) \ + EXPECT_THROW( \ + try { stmt; } catch (const etype &ex) { \ + EXPECT_EQ(whatstring, std::string(ex.what())); \ + throw; \ + }, \ + etype) + +class ctest_environment : public ::testing::Test { + protected: + void SetUp(); +}; + +void ctest_environment::SetUp() { + setenv("CTEST_KOKKOS_DEVICE_TYPE", "gpus", 1); + setenv("CTEST_RESOURCE_GROUP_COUNT", "10", 1); + unsetenv("CTEST_RESOURCE_GROUP_0"); + setenv("CTEST_RESOURCE_GROUP_1", "threads", 1); + setenv("CTEST_RESOURCE_GROUP_2", "threads,cores", 1); + + setenv("CTEST_RESOURCE_GROUP_3", "gpus", 1); + unsetenv("CTEST_RESOURCE_GROUP_3_GPUS"); + + setenv("CTEST_RESOURCE_GROUP_4", "gpus", 1); + setenv("CTEST_RESOURCE_GROUP_4_GPUS", "id:2", 1); + + setenv("CTEST_RESOURCE_GROUP_5", "gpus", 1); + setenv("CTEST_RESOURCE_GROUP_5_GPUS", "slots:1,id:2", 1); + + setenv("CTEST_RESOURCE_GROUP_6", "gpus", 1); + setenv("CTEST_RESOURCE_GROUP_6_GPUS", "id:2,slots:1", 1); + + setenv("CTEST_RESOURCE_GROUP_7", "threads,gpus", 1); + setenv("CTEST_RESOURCE_GROUP_7_GPUS", "id:3,slots:1", 1); + + setenv("CTEST_RESOURCE_GROUP_8", "gpus,threads", 1); + setenv("CTEST_RESOURCE_GROUP_8_GPUS", "id:1,slots:1", 1); + + setenv("CTEST_RESOURCE_GROUP_9", "cores,gpus,threads", 1); + setenv("CTEST_RESOURCE_GROUP_9_GPUS", "id:4,slots:1", 1); +} + +TEST_F(ctest_environment, no_device_type) { + unsetenv("CTEST_KOKKOS_DEVICE_TYPE"); + EXPECT_EQ(Kokkos::Impl::get_ctest_gpu("0"), 0); +} + +TEST_F(ctest_environment, no_process_count) { + unsetenv("CTEST_RESOURCE_GROUP_COUNT"); + EXPECT_EQ(Kokkos::Impl::get_ctest_gpu("0"), 0); +} + +TEST_F(ctest_environment, invalid_rank) { + EXPECT_THROW_WITH_MESSAGE( + Kokkos::Impl::get_ctest_gpu("10"), std::runtime_error, + "Error: local rank 10 is outside the bounds of resource groups provided " + "by" + " CTest. Raised by Kokkos::Impl::get_ctest_gpu().\nTraceback " + "functionality" + " not available\n"); +} + +TEST_F(ctest_environment, no_type_str) { + EXPECT_THROW_WITH_MESSAGE( + Kokkos::Impl::get_ctest_gpu("0"), std::runtime_error, + "Error: CTEST_RESOURCE_GROUP_0 is not specified. Raised by " + "Kokkos::Impl::get_ctest_gpu().\nTraceback functionality not " + "available\n"); +} + +TEST_F(ctest_environment, missing_type) { + EXPECT_THROW_WITH_MESSAGE( + Kokkos::Impl::get_ctest_gpu("1"), std::runtime_error, + "Error: device type 'gpus' not included in CTEST_RESOURCE_GROUP_1. " + "Raised " + "by Kokkos::Impl::get_ctest_gpu().\nTraceback functionality not available" + "\n"); + EXPECT_THROW_WITH_MESSAGE( + Kokkos::Impl::get_ctest_gpu("2"), std::runtime_error, + "Error: device type 'gpus' not included in CTEST_RESOURCE_GROUP_2. " + "Raised " + "by Kokkos::Impl::get_ctest_gpu().\nTraceback functionality not available" + "\n"); +} + +TEST_F(ctest_environment, no_id_str) { + EXPECT_THROW_WITH_MESSAGE( + Kokkos::Impl::get_ctest_gpu("3"), std::runtime_error, + "Error: CTEST_RESOURCE_GROUP_3_GPUS is not specified. Raised by " + "Kokkos::Impl::get_ctest_gpu().\nTraceback functionality not " + "available\n"); +} + +TEST_F(ctest_environment, invalid_id_str) { + EXPECT_THROW_WITH_MESSAGE( + Kokkos::Impl::get_ctest_gpu("4"), std::runtime_error, + "Error: invalid value of CTEST_RESOURCE_GROUP_4_GPUS: 'id:2'. Raised by " + "Kokkos::Impl::get_ctest_gpu().\nTraceback functionality not " + "available\n"); + EXPECT_THROW_WITH_MESSAGE( + Kokkos::Impl::get_ctest_gpu("5"), std::runtime_error, + "Error: invalid value of CTEST_RESOURCE_GROUP_5_GPUS: 'slots:1,id:2'. " + "Raised by Kokkos::Impl::get_ctest_gpu().\nTraceback functionality not " + "available\n"); +} + +TEST_F(ctest_environment, good) { + EXPECT_EQ(Kokkos::Impl::get_ctest_gpu("6"), 2); + EXPECT_EQ(Kokkos::Impl::get_ctest_gpu("7"), 3); + EXPECT_EQ(Kokkos::Impl::get_ctest_gpu("8"), 1); + EXPECT_EQ(Kokkos::Impl::get_ctest_gpu("9"), 4); +} diff --git a/lib/kokkos/core/unit_test/TestCXX11.hpp b/lib/kokkos/core/unit_test/TestCXX11.hpp index 876a3b5da8..405652b29e 100644 --- a/lib/kokkos/core/unit_test/TestCXX11.hpp +++ b/lib/kokkos/core/unit_test/TestCXX11.hpp @@ -361,6 +361,7 @@ bool Test(int test) { return passed; #else + (void)test; return true; #endif } diff --git a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp index e8daab9db6..c644daca0e 100644 --- a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp +++ b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp @@ -44,10 +44,7 @@ #include -#if defined(KOKKOS_ENABLE_CUDA) && \ - (!defined(KOKKOS_ENABLE_CUDA_LAMBDA) || \ - ((defined(KOKKOS_ENABLE_SERIAL) || defined(KOKKOS_ENABLE_OPENMP)) && \ - ((CUDA_VERSION < 8000) && defined(__NVCC__)))) +#if defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_CUDA_LAMBDA) #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) #error "Macro bug: KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA shouldn't be defined" #endif diff --git a/lib/kokkos/core/unit_test/TestComplex.hpp b/lib/kokkos/core/unit_test/TestComplex.hpp index e049dcd175..2bb81052fe 100644 --- a/lib/kokkos/core/unit_test/TestComplex.hpp +++ b/lib/kokkos/core/unit_test/TestComplex.hpp @@ -84,8 +84,9 @@ struct TestComplexConstruction { ASSERT_FLOAT_EQ(h_results(8).real(), double(8)); ASSERT_FLOAT_EQ(h_results(8).imag(), 0.0); -#ifndef KOKKOS_ENABLE_ROCM // Copy construction conversion between - // Kokkos::complex and std::complex doesn't compile + // Copy construction conversion between + // Kokkos::complex and std::complex doesn't compile +#ifndef KOKKOS_ENABLE_HIP // FIXME_HIP Kokkos::complex a(1.5, 2.5), b(3.25, 5.25), r_kk; std::complex sa(a), sb(3.25, 5.25), r; r = a; @@ -104,7 +105,7 @@ struct TestComplexConstruction { } KOKKOS_INLINE_FUNCTION - void operator()(const int &i) const { + void operator()(const int & /*i*/) const { Kokkos::complex a(1.5, 2.5); d_results(0) = a; Kokkos::complex b(a); @@ -164,8 +165,10 @@ struct TestComplexBasicMath { ASSERT_FLOAT_EQ(h_results(2).real(), r.real()); ASSERT_FLOAT_EQ(h_results(2).imag(), r.imag()); r = a / b; +#ifndef KOKKOS_WORKAROUND_OPENMPTARGET_CLANG ASSERT_FLOAT_EQ(h_results(3).real(), r.real()); ASSERT_FLOAT_EQ(h_results(3).imag(), r.imag()); +#endif r = d + a; ASSERT_FLOAT_EQ(h_results(4).real(), r.real()); ASSERT_FLOAT_EQ(h_results(4).imag(), r.imag()); @@ -212,8 +215,10 @@ struct TestComplexBasicMath { ASSERT_FLOAT_EQ(h_results(18).real(), r.real()); ASSERT_FLOAT_EQ(h_results(18).imag(), r.imag()); r = c / a; +#ifndef KOKKOS_WORKAROUND_OPENMPTARGET_CLANG ASSERT_FLOAT_EQ(h_results(19).real(), r.real()); ASSERT_FLOAT_EQ(h_results(19).imag(), r.imag()); +#endif r = a; /* r = a+e; */ ASSERT_FLOAT_EQ(h_results(20).real(), r.real() + e); @@ -227,7 +232,7 @@ struct TestComplexBasicMath { } KOKKOS_INLINE_FUNCTION - void operator()(const int &i) const { + void operator()(const int & /*i*/) const { Kokkos::complex a(1.5, 2.5); Kokkos::complex b(3.25, 5.75); // Basic math complex / complex @@ -320,7 +325,7 @@ struct TestComplexSpecialFunctions { } KOKKOS_INLINE_FUNCTION - void operator()(const int &i) const { + void operator()(const int & /*i*/) const { Kokkos::complex a(1.5, 2.5); Kokkos::complex b(3.25, 5.75); double c = 9.3; @@ -356,4 +361,41 @@ TEST(TEST_CATEGORY, complex_special_funtions) { TEST(TEST_CATEGORY, complex_io) { testComplexIO(); } +TEST(TEST_CATEGORY, complex_trivially_copyable) { + using RealType = double; + + // Kokkos::complex is trivially copyable when RealType is + // trivially copyable + // Simply disable the check for IBM's XL compiler since we can't reliably + // check for a version that defines relevant functions. +#if !defined(__ibmxl__) + // clang claims compatibility with gcc 4.2.1 but all versions tested know + // about std::is_trivially_copyable. +#if !defined(__clang__) +#define KOKKOS_COMPILER_GNU_VERSION \ + __GNUC__ * 100 + __GNUC_MINOR__ * 10 + __GNUC_PATCHLEVEL__ +#endif +#if KOKKOS_COMPILER_GNU_VERSION == 0 || KOKKOS_COMPILER_GNU_VERSION > 500 + ASSERT_TRUE(std::is_trivially_copyable>::value || + !std::is_trivially_copyable::value); +#elif KOKKOS_COMPILER_GNU_VERSION > 480 + ASSERT_TRUE( + (std::has_trivial_copy_constructor>::value && + std::has_trivial_copy_assign>::value && + std::is_trivially_destructible>::value) || + !(std::has_trivial_copy_constructor::value && + std::has_trivial_copy_assign::value && + std::is_trivially_destructible::value)); +#else + ASSERT_TRUE( + (std::has_trivial_copy_constructor>::value && + std::has_trivial_copy_assign>::value && + std::has_trivial_destructor>::value) || + !(std::has_trivial_copy_constructor::value && + std::has_trivial_copy_assign::value && + std::has_trivial_destructor::value)); +#endif +#endif +} + } // namespace Test diff --git a/lib/kokkos/core/unit_test/TestConcepts.hpp b/lib/kokkos/core/unit_test/TestConcepts.hpp new file mode 100644 index 0000000000..dcd4d948a6 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestConcepts.hpp @@ -0,0 +1,81 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +namespace TestConcept { + +using ExecutionSpace = TEST_EXECSPACE; +using MemorySpace = typename ExecutionSpace::memory_space; +using DeviceType = typename ExecutionSpace::device_type; + +static_assert(Kokkos::is_execution_space{}, ""); +static_assert(Kokkos::is_execution_space{}, ""); +static_assert(!Kokkos::is_execution_space{}, ""); +static_assert(!Kokkos::is_execution_space{}, ""); + +static_assert(Kokkos::is_memory_space{}, ""); +static_assert(Kokkos::is_memory_space{}, ""); +static_assert(!Kokkos::is_memory_space{}, ""); +static_assert(!Kokkos::is_memory_space{}, ""); + +static_assert(Kokkos::is_device{}, ""); +static_assert(Kokkos::is_device{}, ""); +static_assert(!Kokkos::is_device{}, ""); +static_assert(!Kokkos::is_device{}, ""); + +static_assert(!Kokkos::is_device{}, ""); +static_assert(!Kokkos::is_device{}, ""); + +static_assert(Kokkos::is_space{}, ""); +static_assert(Kokkos::is_space{}, ""); +static_assert(Kokkos::is_space{}, ""); +static_assert(Kokkos::is_space{}, ""); +static_assert(Kokkos::is_space{}, ""); +static_assert(Kokkos::is_space{}, ""); +static_assert(!Kokkos::is_space{}, ""); +static_assert(!Kokkos::is_space{}, ""); +static_assert(!Kokkos::is_space{}, ""); + +} // namespace TestConcept diff --git a/lib/kokkos/core/unit_test/TestCrs.hpp b/lib/kokkos/core/unit_test/TestCrs.hpp index 5807109601..296235aad0 100644 --- a/lib/kokkos/core/unit_test/TestCrs.hpp +++ b/lib/kokkos/core/unit_test/TestCrs.hpp @@ -53,7 +53,7 @@ namespace { template struct CountFillFunctor { KOKKOS_INLINE_FUNCTION - std::int32_t operator()(std::int32_t row, std::int32_t *fill) const { + std::int32_t operator()(std::int32_t row, float *fill) const { auto n = (row % 4) + 1; if (fill) { for (std::int32_t j = 0; j < n; ++j) { @@ -153,7 +153,7 @@ struct RunUpdateCrsTest { template void test_count_fill(std::int32_t nrows) { - Kokkos::Crs graph; + Kokkos::Crs graph; Kokkos::count_and_fill_crs(graph, nrows, CountFillFunctor()); ASSERT_EQ(graph.numRows(), nrows); auto row_map = Kokkos::create_mirror_view(graph.row_map); @@ -176,12 +176,12 @@ void test_count_fill(std::int32_t nrows) { template void test_constructor(std::int32_t nrows) { for (int nTest = 1; nTest < 5; nTest++) { - typedef Kokkos::Crs crs_int32; - crs_int32 graph; + typedef Kokkos::Crs crs_type; + crs_type graph; Kokkos::count_and_fill_crs(graph, nrows, CountFillFunctor()); ASSERT_EQ(graph.numRows(), nrows); - RunUpdateCrsTest crstest(graph); + RunUpdateCrsTest crstest(graph); crstest.run_test(nTest); auto row_map = Kokkos::create_mirror_view(graph.row_map); diff --git a/lib/kokkos/core/unit_test/TestDeepCopy.hpp b/lib/kokkos/core/unit_test/TestDeepCopy.hpp index a7e80cef36..56c259ff6a 100644 --- a/lib/kokkos/core/unit_test/TestDeepCopy.hpp +++ b/lib/kokkos/core/unit_test/TestDeepCopy.hpp @@ -2,6 +2,7 @@ namespace Test { +#ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA namespace Impl { template struct TestDeepCopy { @@ -210,5 +211,149 @@ TEST(TEST_CATEGORY, deep_copy_alignment) { Kokkos::HostSpace>::run_test(100000); } } +#endif +// KOKKOS_IMPL_HIP_CLANG_WORKAROUND +#ifndef KOKKOS_ENABLE_HIP +namespace Impl { +template +struct TestDeepCopyScalarConversion { + struct TagFill {}; + struct TagCompare {}; + + using view_type_s1_1d = Kokkos::View; + using view_type_s2_1d = Kokkos::View; + using view_type_s1_2d = Kokkos::View; + using view_type_s2_2d = Kokkos::View; + + using base_layout1 = typename std::conditional< + std::is_same::value, Kokkos::LayoutLeft, + Layout1>::type; + using base_layout2 = typename std::conditional< + std::is_same::value, Kokkos::LayoutLeft, + Layout2>::type; + + using base_type_s1_1d = Kokkos::View; + using base_type_s2_1d = Kokkos::View; + using base_type_s1_2d = Kokkos::View; + using base_type_s2_2d = Kokkos::View; + + view_type_s1_1d view_s1_1d; + view_type_s2_1d view_s2_1d; + view_type_s1_2d view_s1_2d; + view_type_s2_2d view_s2_2d; + + Kokkos::View error_count; + + void create_views(int64_t N0, int64_t N1) { + base_type_s1_1d b_s1_1d("TestDeepCopyConversion::b_s1_1d", N0); + base_type_s2_1d b_s2_1d("TestDeepCopyConversion::b_s2_1d", N0); + base_type_s1_2d b_s1_2d("TestDeepCopyConversion::b_s1_2d", N0, N1); + base_type_s2_2d b_s2_2d("TestDeepCopyConversion::b_s2_2d", N0, N1); + + view_s1_1d = view_type_s1_1d(b_s1_1d, Kokkos::ALL); + view_s2_1d = view_type_s2_1d(b_s2_1d, Kokkos::ALL); + view_s1_2d = view_type_s1_2d(b_s1_2d, Kokkos::ALL, Kokkos::ALL); + view_s2_2d = view_type_s2_2d(b_s2_2d, Kokkos::ALL, Kokkos::ALL); + + error_count = Kokkos::View( + "TestDeepCopyConversion::error_count"); + } + + KOKKOS_FUNCTION + void operator()(TagFill, const int64_t i) const { + view_s2_1d(i) = static_cast(i + 1); + for (int64_t j = 0; j < static_cast(view_s2_2d.extent(1)); j++) + view_s2_2d(i, j) = static_cast((i + 1) * 1000 + j + 1); + } + + KOKKOS_FUNCTION + void operator()(TagCompare, const int64_t i) const { + int64_t errors = 0; + if (view_s1_1d(i) != static_cast(static_cast(i + 1))) + errors++; + for (int64_t j = 0; j < static_cast(view_s1_2d.extent(1)); j++) { + if (view_s1_2d(i, j) != + static_cast(static_cast((i + 1) * 1000 + j + 1))) + errors++; + } + if (errors > 0) Kokkos::atomic_add(&error_count(), errors); + } + + void run_tests(int64_t N0, int64_t N1) { + create_views(N0, N1); + + Kokkos::parallel_for("TestDeepCopyConversion::Fill", + Kokkos::RangePolicy>(0, N0), + *this); + + Kokkos::deep_copy(view_s1_1d, view_s2_1d); + Kokkos::deep_copy(view_s1_2d, view_s2_2d); + + Kokkos::parallel_for("TestDeepCopyConversion::Compare", + Kokkos::RangePolicy>(0, N0), + *this); + + int64_t errors = 0; + Kokkos::deep_copy(errors, error_count); + ASSERT_TRUE(errors == 0); + + Kokkos::deep_copy(view_s1_1d, static_cast(0)); + Kokkos::deep_copy(view_s1_2d, static_cast(0)); + + Kokkos::parallel_for("TestDeepCopyConversion::Compare", + Kokkos::RangePolicy>(0, N0), + *this); + Kokkos::deep_copy(errors, error_count); + ASSERT_TRUE(errors > 0); + + Kokkos::deep_copy(error_count, 0); + Kokkos::deep_copy(TEST_EXECSPACE(), view_s1_1d, view_s2_1d); + Kokkos::deep_copy(TEST_EXECSPACE(), view_s1_2d, view_s2_2d); + + Kokkos::parallel_for("TestDeepCopyConversion::Compare", + Kokkos::RangePolicy>(0, N0), + *this); + + Kokkos::deep_copy(errors, error_count); + ASSERT_TRUE(errors == 0); + } +}; +} // namespace Impl + +TEST(TEST_CATEGORY, deep_copy_conversion) { + int64_t N0 = 19381; + int64_t N1 = 17; + + using right = Kokkos::LayoutRight; + using left = Kokkos::LayoutLeft; + using stride = Kokkos::LayoutStride; + + Impl::TestDeepCopyScalarConversion().run_tests( + N0, N1); + Impl::TestDeepCopyScalarConversion().run_tests( + N0, N1); + Impl::TestDeepCopyScalarConversion().run_tests( + N0, N1); + Impl::TestDeepCopyScalarConversion().run_tests( + N0, N1); + Impl::TestDeepCopyScalarConversion().run_tests( + N0, N1); + + Impl::TestDeepCopyScalarConversion().run_tests( + N0, N1); + Impl::TestDeepCopyScalarConversion().run_tests( + N0, N1); + Impl::TestDeepCopyScalarConversion().run_tests( + N0, N1); + Impl::TestDeepCopyScalarConversion().run_tests( + N0, N1); + Impl::TestDeepCopyScalarConversion().run_tests( + N0, N1); +} +#endif } // namespace Test diff --git a/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp b/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp index 9bca373a40..c776481c70 100644 --- a/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp +++ b/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp @@ -934,7 +934,6 @@ void impl_test_local_deepcopy_rangepolicy_rank_7(const int N) { //------------------------------------------------------------------------------------------------------------- #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) TEST(TEST_CATEGORY, local_deepcopy_teampolicy_layoutleft) { typedef TEST_EXECSPACE ExecSpace; typedef Kokkos::View ViewType; @@ -1043,5 +1042,73 @@ TEST(TEST_CATEGORY, local_deepcopy_rangepolicy_layoutright) { } } #endif -#endif + +namespace Impl { +template +using ShMemView = + Kokkos::View; + +struct DeepCopyScratchFunctor { + DeepCopyScratchFunctor( + Kokkos::View check_view_1, + Kokkos::View check_view_2) + : check_view_1_(check_view_1), + check_view_2_(check_view_2), + N_(check_view_1.extent(0)) {} + + KOKKOS_INLINE_FUNCTION void operator()( + Kokkos::TeamPolicy>::member_type team) + const { + using ShmemType = TEST_EXECSPACE::scratch_memory_space; + auto shview = + Impl::ShMemView(team.team_scratch(1), N_, 1); + + Kokkos::parallel_for( + Kokkos::TeamThreadRange(team, N_), KOKKOS_LAMBDA(const size_t& index) { + auto thread_shview = Kokkos::subview(shview, index, Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(thread_shview, index); + }); + Kokkos::Experimental::local_deep_copy( + team, check_view_1_, Kokkos::subview(shview, Kokkos::ALL(), 0)); + + Kokkos::Experimental::local_deep_copy(team, shview, 6.); + Kokkos::Experimental::local_deep_copy( + team, check_view_2_, Kokkos::subview(shview, Kokkos::ALL(), 0)); + } + + Kokkos::View check_view_1_; + Kokkos::View check_view_2_; + int const N_; +}; +} // namespace Impl + +TEST(TEST_CATEGORY, deep_copy_scratch) { + using TestDeviceTeamPolicy = Kokkos::TeamPolicy; + + const int N = 8; + const int bytes_per_team = + Impl::ShMemView::shmem_size(N, 1); + + TestDeviceTeamPolicy policy(1, Kokkos::AUTO); + auto team_exec = policy.set_scratch_size(1, Kokkos::PerTeam(bytes_per_team)); + + Kokkos::View check_view_1("check_1", + N); + Kokkos::View check_view_2("check_2", + N); + + Kokkos::parallel_for( + team_exec, Impl::DeepCopyScratchFunctor{check_view_1, check_view_2}); + auto host_copy_1 = + Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), check_view_1); + auto host_copy_2 = + Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), check_view_2); + + for (unsigned int i = 0; i < N; ++i) { + ASSERT_EQ(host_copy_1(i), i); + ASSERT_EQ(host_copy_2(i), 6.0); + } +} } // namespace Test diff --git a/lib/kokkos/core/unit_test/TestMDRange.hpp b/lib/kokkos/core/unit_test/TestMDRange.hpp index 1e1bd869ca..c4288f21a1 100644 --- a/lib/kokkos/core/unit_test/TestMDRange.hpp +++ b/lib/kokkos/core/unit_test/TestMDRange.hpp @@ -256,7 +256,6 @@ struct TestMDRange_2D { static void test_reduce2(const int N0, const int N1) { #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -269,13 +268,12 @@ struct TestMDRange_2D { double sum = 0.0; parallel_reduce( range, - KOKKOS_LAMBDA(const int i, const int j, double &lsum) { + KOKKOS_LAMBDA(const int /*i*/, const int /*j*/, double &lsum) { lsum += 1.0; }, sum); ASSERT_EQ(sum, N0 * N1); } -#endif #endif { @@ -361,7 +359,6 @@ struct TestMDRange_2D { } // Test Min reducer with lambda #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -387,7 +384,6 @@ struct TestMDRange_2D { ASSERT_EQ(min, 4.0); } -#endif #endif // Tagged operator test { @@ -532,7 +528,6 @@ struct TestMDRange_2D { static void test_for2(const int N0, const int N1) { #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -571,7 +566,6 @@ struct TestMDRange_2D { ASSERT_EQ(counter, 0); } -#endif #endif { @@ -909,7 +903,6 @@ struct TestMDRange_3D { static void test_reduce3(const int N0, const int N1, const int N2) { #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -922,13 +915,11 @@ struct TestMDRange_3D { double sum = 0.0; parallel_reduce( range, - KOKKOS_LAMBDA(const int i, const int j, const int k, double &lsum) { - lsum += 1.0; - }, + KOKKOS_LAMBDA(const int /*i*/, const int /*j*/, const int /*k*/, + double &lsum) { lsum += 1.0; }, sum); ASSERT_EQ(sum, N0 * N1 * N2); } -#endif #endif { @@ -1013,7 +1004,6 @@ struct TestMDRange_3D { } // Test Min reducer with lambda #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -1046,7 +1036,6 @@ struct TestMDRange_3D { ASSERT_EQ(min, min_identity); } } -#endif #endif // Tagged operator test @@ -1193,7 +1182,6 @@ struct TestMDRange_3D { static void test_for3(const int N0, const int N1, const int N2) { #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -1236,7 +1224,6 @@ struct TestMDRange_3D { ASSERT_EQ(counter, 0); } -#endif #endif { @@ -1549,7 +1536,6 @@ struct TestMDRange_4D { static void test_reduce4(const int N0, const int N1, const int N2, const int N3) { #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -1562,12 +1548,11 @@ struct TestMDRange_4D { double sum = 0.0; parallel_reduce( range, - KOKKOS_LAMBDA(const int i, const int j, const int k, const int l, - double &lsum) { lsum += 1.0; }, + KOKKOS_LAMBDA(const int /*i*/, const int /*j*/, const int /*k*/, + const int /*l*/, double &lsum) { lsum += 1.0; }, sum); ASSERT_EQ(sum, N0 * N1 * N2 * N3); } -#endif #endif { @@ -1656,7 +1641,6 @@ struct TestMDRange_4D { // Test Min reducer with lambda #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -1684,7 +1668,6 @@ struct TestMDRange_4D { ASSERT_EQ(min, 16.0); } -#endif #endif // Tagged operator test @@ -1834,7 +1817,6 @@ struct TestMDRange_4D { static void test_for4(const int N0, const int N1, const int N2, const int N3) { #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -1878,7 +1860,6 @@ struct TestMDRange_4D { ASSERT_EQ(counter, 0); } -#endif #endif { @@ -2206,7 +2187,6 @@ struct TestMDRange_5D { static void test_reduce5(const int N0, const int N1, const int N2, const int N3, const int N4) { #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -2220,12 +2200,12 @@ struct TestMDRange_5D { double sum = 0.0; parallel_reduce( range, - KOKKOS_LAMBDA(const int i, const int j, const int k, const int l, - const int m, double &lsum) { lsum += 1.0; }, + KOKKOS_LAMBDA(const int /*i*/, const int /*j*/, const int /*k*/, + const int /*l*/, const int /*m*/, + double &lsum) { lsum += 1.0; }, sum); ASSERT_EQ(sum, N0 * N1 * N2 * N3 * N4); } -#endif #endif { @@ -2320,7 +2300,6 @@ struct TestMDRange_5D { // Test Min reducer with lambda #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -2352,7 +2331,6 @@ struct TestMDRange_5D { ASSERT_EQ(min, 32.0); } -#endif #endif // Tagged operator test @@ -2404,7 +2382,6 @@ struct TestMDRange_5D { static void test_for5(const int N0, const int N1, const int N2, const int N3, const int N4) { #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -2452,7 +2429,6 @@ struct TestMDRange_5D { ASSERT_EQ(counter, 0); } -#endif #endif { @@ -2798,7 +2774,6 @@ struct TestMDRange_6D { static void test_reduce6(const int N0, const int N1, const int N2, const int N3, const int N4, const int N5) { #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -2812,13 +2787,12 @@ struct TestMDRange_6D { double sum = 0.0; parallel_reduce( range, - KOKKOS_LAMBDA(const int i, const int j, const int k, const int l, - const int m, const int n, + KOKKOS_LAMBDA(const int /*i*/, const int /*j*/, const int /*k*/, + const int /*l*/, const int /*m*/, const int /*n*/, double &lsum) { lsum += 1.0; }, sum); ASSERT_EQ(sum, N0 * N1 * N2 * N3 * N4 * N5); } -#endif #endif { @@ -2914,7 +2888,6 @@ struct TestMDRange_6D { // Test Min reducer with lambda #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -2948,7 +2921,6 @@ struct TestMDRange_6D { ASSERT_EQ(min, 64.0); } -#endif #endif // Tagged operator test @@ -3001,7 +2973,6 @@ struct TestMDRange_6D { static void test_for6(const int N0, const int N1, const int N2, const int N3, const int N4, const int N5) { #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) { typedef typename Kokkos::MDRangePolicy, Kokkos::IndexType > @@ -3051,7 +3022,6 @@ struct TestMDRange_6D { ASSERT_EQ(counter, 0); } -#endif #endif { diff --git a/lib/kokkos/core/unit_test/TestMemoryPool.hpp b/lib/kokkos/core/unit_test/TestMemoryPool.hpp index bc78a2908e..cc18a90305 100644 --- a/lib/kokkos/core/unit_test/TestMemoryPool.hpp +++ b/lib/kokkos/core/unit_test/TestMemoryPool.hpp @@ -162,10 +162,10 @@ void test_host_memory_pool_stats() { // Aborts because exceeds max block size: // void * p2048 = pool.allocate(2048); - ASSERT_NE(p0064, (void*)0); - ASSERT_NE(p0128, (void*)0); - ASSERT_NE(p0256, (void*)0); - ASSERT_NE(p1024, (void*)0); + ASSERT_NE(p0064, nullptr); + ASSERT_NE(p0128, nullptr); + ASSERT_NE(p0256, nullptr); + ASSERT_NE(p1024, nullptr); pool.deallocate(p0064, 64); pool.deallocate(p0128, 128); @@ -475,17 +475,15 @@ void test_memory_pool_corners(const bool print_statistics, template struct TestMemoryPoolHuge { - TestMemoryPoolHuge() {} - enum : size_t { num_superblock = 0 }; using value_type = long; KOKKOS_INLINE_FUNCTION - void operator()(int i, long& err) const noexcept {} + void operator()(int /*i*/, long& /*err*/) const noexcept {} KOKKOS_INLINE_FUNCTION - void operator()(int i) const noexcept {} + void operator()(int /*i*/) const noexcept {} }; template diff --git a/lib/kokkos/core/unit_test/TestRange.hpp b/lib/kokkos/core/unit_test/TestRange.hpp index 1fd6a508f7..9bd13ad239 100644 --- a/lib/kokkos/core/unit_test/TestRange.hpp +++ b/lib/kokkos/core/unit_test/TestRange.hpp @@ -54,9 +54,10 @@ template struct TestRange { typedef int value_type; ///< typedef required for the parallel_reduce - typedef Kokkos::View view_type; + typedef Kokkos::View view_type; view_type m_flags; + view_type result_view; struct VerifyInitTag {}; struct ResetTag {}; @@ -65,9 +66,19 @@ struct TestRange { struct VerifyOffsetTag {}; int N; +#ifndef KOKKOS_WORKAROUND_OPENMPTARGET_GCC static const int offset = 13; +#else + int offset; +#endif TestRange(const size_t N_) - : m_flags(Kokkos::ViewAllocateWithoutInitializing("flags"), N_), N(N_) {} + : m_flags(Kokkos::ViewAllocateWithoutInitializing("flags"), N_), + result_view(Kokkos::ViewAllocateWithoutInitializing("results"), N_), + N(N_) { +#ifdef KOKKOS_WORKAROUND_OPENMPTARGET_GCC + offset = 13; +#endif + } void test_for() { typename view_type::HostMirror host_flags = @@ -185,7 +196,7 @@ struct TestRange { //---------------------------------------- void test_reduce() { - int total = 0; + value_type total = 0; Kokkos::parallel_for(Kokkos::RangePolicy(0, N), *this); @@ -220,15 +231,31 @@ struct TestRange { Kokkos::parallel_for(Kokkos::RangePolicy(0, N), *this); + auto check_scan_results = [&]() { + auto const host_mirror = + Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), result_view); + for (int i = 0; i < N; ++i) { + if (((i + 1) * i) / 2 != host_mirror(i)) { + std::cout << "Error at " << i << std::endl; + EXPECT_EQ(size_t(((i + 1) * i) / 2), size_t(host_mirror(i))); + } + } + }; + Kokkos::parallel_scan( "TestKernelScan", Kokkos::RangePolicy(0, N), *this); - int total = 0; + check_scan_results(); + + value_type total = 0; Kokkos::parallel_scan( "TestKernelScanWithTotal", Kokkos::RangePolicy(0, N), *this, total); + + check_scan_results(); + ASSERT_EQ(size_t((N - 1) * (N) / 2), size_t(total)); // sum( 0 .. N-1 ) } @@ -239,16 +266,16 @@ struct TestRange { if (final) { if (update != (i * (i + 1)) / 2) { - printf("TestRange::test_scan error %d : %d != %d\n", i, - (i * (i + 1)) / 2, m_flags(i)); + printf("TestRange::test_scan error (%d,%d) : %d != %d\n", i, m_flags(i), + (i * (i + 1)) / 2, update); } + result_view(i) = update; } } void test_dynamic_policy() { - auto const N_no_implicit_capture = N; #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) + auto const N_no_implicit_capture = N; typedef Kokkos::RangePolicy > policy_t; @@ -273,7 +300,7 @@ struct TestRange { int error = 0; Kokkos::parallel_reduce( Kokkos::RangePolicy(0, N), - KOKKOS_LAMBDA(const int &i, int &lsum) { + KOKKOS_LAMBDA(const int &i, value_type &lsum) { lsum += (a(i) != (i < N_no_implicit_capture / 2 ? 1 : 10000)); }, error); @@ -300,10 +327,10 @@ struct TestRange { count("Count", ExecSpace::concurrency()); Kokkos::View a("A", N); - int sum = 0; + value_type sum = 0; Kokkos::parallel_reduce( policy_t(0, N), - KOKKOS_LAMBDA(const int &i, int &lsum) { + KOKKOS_LAMBDA(const int &i, value_type &lsum) { for (int k = 0; k < (i < N_no_implicit_capture / 2 ? 1 : 10000); k++) { a(i)++; @@ -321,7 +348,7 @@ struct TestRange { int error = 0; Kokkos::parallel_reduce( Kokkos::RangePolicy(0, N), - KOKKOS_LAMBDA(const int &i, int &lsum) { + KOKKOS_LAMBDA(const int &i, value_type &lsum) { lsum += (a(i) != (i < N_no_implicit_capture / 2 ? 1 : 10000)); }, error); @@ -342,7 +369,6 @@ struct TestRange { //} } } -#endif #endif } }; @@ -417,7 +443,7 @@ TEST(TEST_CATEGORY, range_scan) { TestRange > f(0); f.test_scan(); } -#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_ROCM) +#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_HIP) { TestRange > f(0); f.test_dynamic_policy(); @@ -432,7 +458,7 @@ TEST(TEST_CATEGORY, range_scan) { TestRange > f(3); f.test_scan(); } -#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_ROCM) +#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_HIP) { TestRange > f(3); f.test_dynamic_policy(); @@ -447,7 +473,7 @@ TEST(TEST_CATEGORY, range_scan) { TestRange > f(1001); f.test_scan(); } -#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_ROCM) +#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_HIP) { TestRange > f(1001); f.test_dynamic_policy(); diff --git a/lib/kokkos/core/unit_test/TestRangeRequire.hpp b/lib/kokkos/core/unit_test/TestRangeRequire.hpp new file mode 100644 index 0000000000..a75af0b95b --- /dev/null +++ b/lib/kokkos/core/unit_test/TestRangeRequire.hpp @@ -0,0 +1,518 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +#include + +// This file is largely duplicating TestRange.hpp but it applies +// Kokkos::Experimental require at every place where a parallel +// operation is executed. + +namespace Test { + +namespace { + +template +struct TestRangeRequire { + typedef int value_type; ///< typedef required for the parallel_reduce + + typedef Kokkos::View view_type; + + view_type m_flags; + + struct VerifyInitTag {}; + struct ResetTag {}; + struct VerifyResetTag {}; + struct OffsetTag {}; + struct VerifyOffsetTag {}; + + int N; + static const int offset = 13; + TestRangeRequire(const size_t N_) + : m_flags(Kokkos::ViewAllocateWithoutInitializing("flags"), N_), N(N_) {} + + void test_for() { + typename view_type::HostMirror host_flags = + Kokkos::create_mirror_view(m_flags); + + Kokkos::parallel_for( + Kokkos::Experimental::require( + Kokkos::RangePolicy(0, N), Property()), + *this); + +#if defined(KOKKOS_ENABLE_PROFILING) + { + typedef TestRangeRequire ThisType; + std::string label("parallel_for"); + Kokkos::Impl::ParallelConstructName pcn(label); + ASSERT_EQ(pcn.get(), label); + std::string empty_label(""); + Kokkos::Impl::ParallelConstructName empty_pcn( + empty_label); + ASSERT_EQ(empty_pcn.get(), typeid(ThisType).name()); + } +#endif + + Kokkos::parallel_for( + Kokkos::Experimental::require( + Kokkos::RangePolicy(0, N), + Property()), + *this); + +#if defined(KOKKOS_ENABLE_PROFILING) + { + typedef TestRangeRequire ThisType; + std::string label("parallel_for"); + Kokkos::Impl::ParallelConstructName pcn(label); + ASSERT_EQ(pcn.get(), label); + std::string empty_label(""); + Kokkos::Impl::ParallelConstructName empty_pcn( + empty_label); + ASSERT_EQ(empty_pcn.get(), std::string(typeid(ThisType).name()) + "/" + + typeid(VerifyInitTag).name()); + } +#endif + + Kokkos::deep_copy(host_flags, m_flags); + + int error_count = 0; + for (int i = 0; i < N; ++i) { + if (int(i) != host_flags(i)) ++error_count; + } + ASSERT_EQ(error_count, int(0)); + + Kokkos::parallel_for( + Kokkos::Experimental::require( + Kokkos::RangePolicy(0, N), + Property()), + *this); + Kokkos::parallel_for( + std::string("TestKernelFor"), + Kokkos::Experimental::require( + Kokkos::RangePolicy(0, N), + Property()), + *this); + + Kokkos::deep_copy(host_flags, m_flags); + + error_count = 0; + for (int i = 0; i < N; ++i) { + if (int(2 * i) != host_flags(i)) ++error_count; + } + ASSERT_EQ(error_count, int(0)); + + Kokkos::parallel_for( + Kokkos::Experimental::require( + Kokkos::RangePolicy(offset, + N + offset), + Property()), + *this); + Kokkos::parallel_for( + std::string("TestKernelFor"), + Kokkos::Experimental::require( + Kokkos::RangePolicy, + VerifyOffsetTag>(0, N), + Property()), + *this); + + Kokkos::deep_copy(host_flags, m_flags); + + error_count = 0; + for (int i = 0; i < N; ++i) { + if (i + offset != host_flags(i)) ++error_count; + } + ASSERT_EQ(error_count, int(0)); + } + + KOKKOS_INLINE_FUNCTION + void operator()(const int i) const { m_flags(i) = i; } + + KOKKOS_INLINE_FUNCTION + void operator()(const VerifyInitTag &, const int i) const { + if (i != m_flags(i)) { + printf("TestRangeRequire::test_for error at %d != %d\n", i, m_flags(i)); + } + } + + KOKKOS_INLINE_FUNCTION + void operator()(const ResetTag &, const int i) const { + m_flags(i) = 2 * m_flags(i); + } + + KOKKOS_INLINE_FUNCTION + void operator()(const VerifyResetTag &, const int i) const { + if (2 * i != m_flags(i)) { + printf("TestRangeRequire::test_for error at %d != %d\n", i, m_flags(i)); + } + } + + KOKKOS_INLINE_FUNCTION + void operator()(const OffsetTag &, const int i) const { + m_flags(i - offset) = i; + } + + KOKKOS_INLINE_FUNCTION + void operator()(const VerifyOffsetTag &, const int i) const { + if (i + offset != m_flags(i)) { + printf("TestRangeRequire::test_for error at %d != %d\n", i + offset, + m_flags(i)); + } + } + + //---------------------------------------- + + void test_reduce() { + int total = 0; + + Kokkos::parallel_for( + Kokkos::Experimental::require( + Kokkos::RangePolicy(0, N), Property()), + *this); + + Kokkos::parallel_reduce( + "TestKernelReduce", + Kokkos::Experimental::require( + Kokkos::RangePolicy(0, N), Property()), + *this, total); + // sum( 0 .. N-1 ) + ASSERT_EQ(size_t((N - 1) * (N) / 2), size_t(total)); + + Kokkos::parallel_reduce( + Kokkos::Experimental::require( + Kokkos::RangePolicy(offset, + N + offset), + Property()), + *this, total); + // sum( 1 .. N ) + ASSERT_EQ(size_t((N) * (N + 1) / 2), size_t(total)); + } + + KOKKOS_INLINE_FUNCTION + void operator()(const int i, value_type &update) const { + update += m_flags(i); + } + + KOKKOS_INLINE_FUNCTION + void operator()(const OffsetTag &, const int i, value_type &update) const { + update += 1 + m_flags(i - offset); + } + + //---------------------------------------- + + void test_scan() { + Kokkos::parallel_for(Kokkos::RangePolicy(0, N), + *this); + + Kokkos::parallel_scan( + "TestKernelScan", + Kokkos::RangePolicy(0, N), *this); + + int total = 0; + Kokkos::parallel_scan( + "TestKernelScanWithTotal", + Kokkos::RangePolicy(0, N), *this, + total); + ASSERT_EQ(size_t((N - 1) * (N) / 2), size_t(total)); // sum( 0 .. N-1 ) + } + + KOKKOS_INLINE_FUNCTION + void operator()(const OffsetTag &, const int i, value_type &update, + bool final) const { + update += m_flags(i); + + if (final) { + if (update != (i * (i + 1)) / 2) { + printf("TestRangeRequire::test_scan error %d : %d != %d\n", i, + (i * (i + 1)) / 2, m_flags(i)); + } + } + } + + void test_dynamic_policy() { +#if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) + auto const N_no_implicit_capture = N; + typedef Kokkos::RangePolicy > + policy_t; + + { + Kokkos::View > + count("Count", ExecSpace::concurrency()); + Kokkos::View a("A", N); + + Kokkos::parallel_for( + policy_t(0, N), KOKKOS_LAMBDA(const int &i) { + for (int k = 0; k < (i < N_no_implicit_capture / 2 ? 1 : 10000); + k++) { + a(i)++; + } +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + count(ExecSpace::hardware_thread_id())++; +#else + count( ExecSpace::impl_hardware_thread_id() )++; +#endif + }); + + int error = 0; + Kokkos::parallel_reduce( + Kokkos::RangePolicy(0, N), + KOKKOS_LAMBDA(const int &i, int &lsum) { + lsum += (a(i) != (i < N_no_implicit_capture / 2 ? 1 : 10000)); + }, + error); + ASSERT_EQ(error, 0); + + if ((ExecSpace::concurrency() > (int)1) && + (N > static_cast(4 * ExecSpace::concurrency()))) { + size_t min = N; + size_t max = 0; + for (int t = 0; t < ExecSpace::concurrency(); t++) { + if (count(t) < min) min = count(t); + if (count(t) > max) max = count(t); + } + ASSERT_TRUE(min < max); + + // if ( ExecSpace::concurrency() > 2 ) { + // ASSERT_TRUE( 2 * min < max ); + //} + } + } + + { + Kokkos::View > + count("Count", ExecSpace::concurrency()); + Kokkos::View a("A", N); + + int sum = 0; + Kokkos::parallel_reduce( + policy_t(0, N), + KOKKOS_LAMBDA(const int &i, int &lsum) { + for (int k = 0; k < (i < N_no_implicit_capture / 2 ? 1 : 10000); + k++) { + a(i)++; + } +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + count(ExecSpace::hardware_thread_id())++; +#else + count(ExecSpace::impl_hardware_thread_id())++; +#endif + lsum++; + }, + sum); + ASSERT_EQ(sum, N); + + int error = 0; + Kokkos::parallel_reduce( + Kokkos::RangePolicy(0, N), + KOKKOS_LAMBDA(const int &i, int &lsum) { + lsum += (a(i) != (i < N_no_implicit_capture / 2 ? 1 : 10000)); + }, + error); + ASSERT_EQ(error, 0); + + if ((ExecSpace::concurrency() > (int)1) && + (N > static_cast(4 * ExecSpace::concurrency()))) { + size_t min = N; + size_t max = 0; + for (int t = 0; t < ExecSpace::concurrency(); t++) { + if (count(t) < min) min = count(t); + if (count(t) > max) max = count(t); + } + ASSERT_TRUE(min < max); + + // if ( ExecSpace::concurrency() > 2 ) { + // ASSERT_TRUE( 2 * min < max ); + //} + } + } +#endif + } +}; + +} // namespace + +TEST(TEST_CATEGORY, range_for_require) { + using Property = Kokkos::Experimental::WorkItemProperty::HintLightWeight_t; + { + TestRangeRequire, Property> + f(0); + f.test_for(); + } + { + TestRangeRequire, + Property> + f(0); + f.test_for(); + } + + { + TestRangeRequire, Property> + f(2); + f.test_for(); + } + { + TestRangeRequire, + Property> + f(3); + f.test_for(); + } + + { + TestRangeRequire, Property> + f(1000); + f.test_for(); + } + { + TestRangeRequire, + Property> + f(1001); + f.test_for(); + } +} + +TEST(TEST_CATEGORY, range_reduce_require) { + using Property = Kokkos::Experimental::WorkItemProperty::HintLightWeight_t; + { + TestRangeRequire, Property> + f(0); + f.test_reduce(); + } + { + TestRangeRequire, + Property> + f(0); + f.test_reduce(); + } + + { + TestRangeRequire, Property> + f(2); + f.test_reduce(); + } + { + TestRangeRequire, + Property> + f(3); + f.test_reduce(); + } + + { + TestRangeRequire, Property> + f(1000); + f.test_reduce(); + } + { + TestRangeRequire, + Property> + f(1001); + f.test_reduce(); + } +} + +#ifndef KOKKOS_ENABLE_OPENMPTARGET +TEST(TEST_CATEGORY, range_scan_require) { + using Property = Kokkos::Experimental::WorkItemProperty::HintLightWeight_t; + { + TestRangeRequire, Property> + f(0); + f.test_scan(); + } + { + TestRangeRequire, + Property> + f(0); + f.test_scan(); + } +#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_HIP) + { + TestRangeRequire, + Property> + f(0); + f.test_dynamic_policy(); + } +#endif + + { + TestRangeRequire, Property> + f(2); + f.test_scan(); + } + { + TestRangeRequire, + Property> + f(3); + f.test_scan(); + } +#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_HIP) + { + TestRangeRequire, + Property> + f(3); + f.test_dynamic_policy(); + } +#endif + + { + TestRangeRequire, Property> + f(1000); + f.test_scan(); + } + { + TestRangeRequire, + Property> + f(1001); + f.test_scan(); + } +#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_HIP) + { + TestRangeRequire, + Property> + f(1001); + f.test_dynamic_policy(); + } +#endif +} +#endif +} // namespace Test diff --git a/lib/kokkos/core/unit_test/TestReduce.hpp b/lib/kokkos/core/unit_test/TestReduce.hpp index 6c518429a0..d63d5e8d4a 100644 --- a/lib/kokkos/core/unit_test/TestReduce.hpp +++ b/lib/kokkos/core/unit_test/TestReduce.hpp @@ -95,12 +95,12 @@ class ReduceFunctor { }; template -class ReduceFunctorFinal : public ReduceFunctor { +class ReduceFunctorFinal : public ReduceFunctor { public: - typedef typename ReduceFunctor::value_type value_type; + typedef typename ReduceFunctor::value_type value_type; KOKKOS_INLINE_FUNCTION - ReduceFunctorFinal(const size_t n) : ReduceFunctor(n) {} + ReduceFunctorFinal(const size_t n) : ReduceFunctor(n) {} KOKKOS_INLINE_FUNCTION void final(value_type& dst) const { @@ -198,11 +198,11 @@ class RuntimeReduceMinMax { template class RuntimeReduceFunctorFinal - : public RuntimeReduceFunctor { + : public RuntimeReduceFunctor { public: - typedef RuntimeReduceFunctor base_type; + typedef RuntimeReduceFunctor base_type; typedef typename base_type::value_type value_type; - typedef long scalar_type; + typedef int64_t scalar_type; RuntimeReduceFunctorFinal(const size_t theNwork, const size_t count) : base_type(theNwork, count) {} @@ -237,9 +237,8 @@ class TestReduce { value_type result[Repeat]; - const unsigned long nw = nwork; - const unsigned long nsum = - nw % 2 ? nw * ((nw + 1) / 2) : (nw / 2) * (nw + 1); + const uint64_t nw = nwork; + const uint64_t nsum = nw % 2 ? nw * ((nw + 1) / 2) : (nw / 2) * (nw + 1); for (unsigned i = 0; i < Repeat; ++i) { Kokkos::parallel_reduce(nwork, functor_type(nwork), result[i]); @@ -247,7 +246,7 @@ class TestReduce { for (unsigned i = 0; i < Repeat; ++i) { for (unsigned j = 0; j < Count; ++j) { - const unsigned long correct = 0 == j % 3 ? nw : nsum; + const uint64_t correct = 0 == j % 3 ? nw : nsum; ASSERT_EQ((ScalarType)correct, result[i].value[j]); } } @@ -262,9 +261,8 @@ class TestReduce { value_type result[Repeat]; - const unsigned long nw = nwork; - const unsigned long nsum = - nw % 2 ? nw * ((nw + 1) / 2) : (nw / 2) * (nw + 1); + const uint64_t nw = nwork; + const uint64_t nsum = nw % 2 ? nw * ((nw + 1) / 2) : (nw / 2) * (nw + 1); for (unsigned i = 0; i < Repeat; ++i) { if (i % 2 == 0) { @@ -277,7 +275,7 @@ class TestReduce { for (unsigned i = 0; i < Repeat; ++i) { for (unsigned j = 0; j < Count; ++j) { - const unsigned long correct = 0 == j % 3 ? nw : nsum; + const uint64_t correct = 0 == j % 3 ? nw : nsum; ASSERT_EQ((ScalarType)correct, -result[i].value[j]); } } @@ -305,9 +303,8 @@ class TestReduceDynamic { ScalarType result[Repeat][Count]; - const unsigned long nw = nwork; - const unsigned long nsum = - nw % 2 ? nw * ((nw + 1) / 2) : (nw / 2) * (nw + 1); + const uint64_t nw = nwork; + const uint64_t nsum = nw % 2 ? nw * ((nw + 1) / 2) : (nw / 2) * (nw + 1); for (unsigned i = 0; i < Repeat; ++i) { if (i % 2 == 0) { @@ -320,7 +317,7 @@ class TestReduceDynamic { for (unsigned i = 0; i < Repeat; ++i) { for (unsigned j = 0; j < Count; ++j) { - const unsigned long correct = 0 == j % 3 ? nw : nsum; + const uint64_t correct = 0 == j % 3 ? nw : nsum; ASSERT_EQ((ScalarType)correct, result[i][j]); } } @@ -351,7 +348,7 @@ class TestReduceDynamic { const ScalarType correct = (j % 2) ? amax : amin; ASSERT_EQ((ScalarType)correct, result[i][j]); } else { - const unsigned long correct = j % 2 ? 1 : nwork; + const uint64_t correct = j % 2 ? 1 : nwork; ASSERT_EQ((ScalarType)correct, result[i][j]); } } @@ -366,9 +363,8 @@ class TestReduceDynamic { typename functor_type::scalar_type result[Repeat][Count]; - const unsigned long nw = nwork; - const unsigned long nsum = - nw % 2 ? nw * ((nw + 1) / 2) : (nw / 2) * (nw + 1); + const uint64_t nw = nwork; + const uint64_t nsum = nw % 2 ? nw * ((nw + 1) / 2) : (nw / 2) * (nw + 1); for (unsigned i = 0; i < Repeat; ++i) { if (i % 2 == 0) { @@ -381,7 +377,7 @@ class TestReduceDynamic { for (unsigned i = 0; i < Repeat; ++i) { for (unsigned j = 0; j < Count; ++j) { - const unsigned long correct = 0 == j % 3 ? nw : nsum; + const uint64_t correct = 0 == j % 3 ? nw : nsum; ASSERT_EQ((ScalarType)correct, -result[i][j]); } } @@ -405,9 +401,8 @@ class TestReduceDynamicView { const unsigned CountLimit = 23; - const unsigned long nw = nwork; - const unsigned long nsum = - nw % 2 ? nw * ((nw + 1) / 2) : (nw / 2) * (nw + 1); + const uint64_t nw = nwork; + const uint64_t nsum = nw % 2 ? nw * ((nw + 1) / 2) : (nw / 2) * (nw + 1); for (unsigned count = 0; count < CountLimit; ++count) { result_type result("result", count); @@ -425,7 +420,7 @@ class TestReduceDynamicView { } for (unsigned j = 0; j < count; ++j) { - const unsigned long correct = 0 == j % 3 ? nw : nsum; + const uint64_t correct = 0 == j % 3 ? nw : nsum; ASSERT_EQ(host_result(j), (ScalarType)correct); host_result(j) = 0; } @@ -435,9 +430,9 @@ class TestReduceDynamicView { } // namespace -TEST(TEST_CATEGORY, long_reduce) { - TestReduce(0); - TestReduce(1000000); +TEST(TEST_CATEGORY, int64_t_reduce) { + TestReduce(0); + TestReduce(1000000); } TEST(TEST_CATEGORY, double_reduce) { @@ -445,9 +440,9 @@ TEST(TEST_CATEGORY, double_reduce) { TestReduce(1000000); } -TEST(TEST_CATEGORY, long_reduce_dynamic) { - TestReduceDynamic(0); - TestReduceDynamic(1000000); +TEST(TEST_CATEGORY, int64_t_reduce_dynamic) { + TestReduceDynamic(0); + TestReduceDynamic(1000000); } TEST(TEST_CATEGORY, double_reduce_dynamic) { @@ -455,9 +450,9 @@ TEST(TEST_CATEGORY, double_reduce_dynamic) { TestReduceDynamic(1000000); } -TEST(TEST_CATEGORY, long_reduce_dynamic_view) { - TestReduceDynamicView(0); - TestReduceDynamicView(1000000); +TEST(TEST_CATEGORY, int64_t_reduce_dynamic_view) { + TestReduceDynamicView(0); + TestReduceDynamicView(1000000); } } // namespace Test diff --git a/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp b/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp index a03dbd1141..fe85f360cb 100644 --- a/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp +++ b/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp @@ -467,10 +467,10 @@ struct TestReduceCombinatoricalInstantiation { } template - static void AddLambdaRange(Kokkos::InvalidType, Args... args) {} + static void AddLambdaRange(Kokkos::InvalidType, Args... /*args*/) {} template - static void AddLambdaTeam(Kokkos::InvalidType, Args... args) {} + static void AddLambdaTeam(Kokkos::InvalidType, Args... /*args*/) {} template static void AddFunctor(Args... args) { diff --git a/lib/kokkos/core/unit_test/TestResize.hpp b/lib/kokkos/core/unit_test/TestResize.hpp index 14d1295538..32a85f03e9 100644 --- a/lib/kokkos/core/unit_test/TestResize.hpp +++ b/lib/kokkos/core/unit_test/TestResize.hpp @@ -71,7 +71,7 @@ void impl_testResize() { typedef Kokkos::View view_type; view_type view_1d("view_1d", sizes[0]); const int* oldPointer = view_1d.data(); - EXPECT_TRUE(oldPointer != NULL); + EXPECT_TRUE(oldPointer != nullptr); resize_dispatch(Tag{}, view_1d, sizes[0]); const int* newPointer = view_1d.data(); EXPECT_TRUE(oldPointer == newPointer); @@ -80,7 +80,7 @@ void impl_testResize() { typedef Kokkos::View view_type; view_type view_2d("view_2d", sizes[0], sizes[1]); const int* oldPointer = view_2d.data(); - EXPECT_TRUE(oldPointer != NULL); + EXPECT_TRUE(oldPointer != nullptr); resize_dispatch(Tag{}, view_2d, sizes[0], sizes[1]); const int* newPointer = view_2d.data(); EXPECT_TRUE(oldPointer == newPointer); @@ -89,7 +89,7 @@ void impl_testResize() { typedef Kokkos::View view_type; view_type view_3d("view_3d", sizes[0], sizes[1], sizes[2]); const int* oldPointer = view_3d.data(); - EXPECT_TRUE(oldPointer != NULL); + EXPECT_TRUE(oldPointer != nullptr); resize_dispatch(Tag{}, view_3d, sizes[0], sizes[1], sizes[2]); const int* newPointer = view_3d.data(); EXPECT_TRUE(oldPointer == newPointer); @@ -98,7 +98,7 @@ void impl_testResize() { typedef Kokkos::View view_type; view_type view_4d("view_4d", sizes[0], sizes[1], sizes[2], sizes[3]); const int* oldPointer = view_4d.data(); - EXPECT_TRUE(oldPointer != NULL); + EXPECT_TRUE(oldPointer != nullptr); resize_dispatch(Tag{}, view_4d, sizes[0], sizes[1], sizes[2], sizes[3]); const int* newPointer = view_4d.data(); EXPECT_TRUE(oldPointer == newPointer); @@ -108,7 +108,7 @@ void impl_testResize() { view_type view_5d("view_5d", sizes[0], sizes[1], sizes[2], sizes[3], sizes[4]); const int* oldPointer = view_5d.data(); - EXPECT_TRUE(oldPointer != NULL); + EXPECT_TRUE(oldPointer != nullptr); resize_dispatch(Tag{}, view_5d, sizes[0], sizes[1], sizes[2], sizes[3], sizes[4]); const int* newPointer = view_5d.data(); @@ -119,7 +119,7 @@ void impl_testResize() { view_type view_6d("view_6d", sizes[0], sizes[1], sizes[2], sizes[3], sizes[4], sizes[5]); const int* oldPointer = view_6d.data(); - EXPECT_TRUE(oldPointer != NULL); + EXPECT_TRUE(oldPointer != nullptr); resize_dispatch(Tag{}, view_6d, sizes[0], sizes[1], sizes[2], sizes[3], sizes[4], sizes[5]); const int* newPointer = view_6d.data(); @@ -130,7 +130,7 @@ void impl_testResize() { view_type view_7d("view_7d", sizes[0], sizes[1], sizes[2], sizes[3], sizes[4], sizes[5], sizes[6]); const int* oldPointer = view_7d.data(); - EXPECT_TRUE(oldPointer != NULL); + EXPECT_TRUE(oldPointer != nullptr); resize_dispatch(Tag{}, view_7d, sizes[0], sizes[1], sizes[2], sizes[3], sizes[4], sizes[5], sizes[6]); const int* newPointer = view_7d.data(); @@ -141,7 +141,7 @@ void impl_testResize() { view_type view_8d("view_8d", sizes[0], sizes[1], sizes[2], sizes[3], sizes[4], sizes[5], sizes[6], sizes[7]); const int* oldPointer = view_8d.data(); - EXPECT_TRUE(oldPointer != NULL); + EXPECT_TRUE(oldPointer != nullptr); resize_dispatch(Tag{}, view_8d, sizes[0], sizes[1], sizes[2], sizes[3], sizes[4], sizes[5], sizes[6], sizes[7]); const int* newPointer = view_8d.data(); diff --git a/lib/kokkos/core/unit_test/TestScan.hpp b/lib/kokkos/core/unit_test/TestScan.hpp index 483f186880..f7ebbb62a3 100644 --- a/lib/kokkos/core/unit_test/TestScan.hpp +++ b/lib/kokkos/core/unit_test/TestScan.hpp @@ -50,7 +50,7 @@ namespace Test { template struct TestScan { typedef Device execution_space; - typedef long int value_type; + typedef int64_t value_type; Kokkos::View > errors; @@ -98,10 +98,12 @@ struct TestScan { Kokkos::parallel_scan(N, *this); - long long int total = 0; + int64_t total = 0; Kokkos::parallel_scan(N, *this, total); - run_check(size_t((N + 1) * N / 2), size_t(total)); + // We can't return a value in a constructor so use a lambda as wrapper to + // ignore it. + [&] { ASSERT_EQ(size_t((N + 1) * N / 2), size_t(total)); }(); check_error(); } @@ -129,10 +131,6 @@ struct TestScan { (void)TestScan(i); } } - - void run_check(const size_t& expected, const size_t& actual) { - ASSERT_EQ(expected, actual); - } }; TEST(TEST_CATEGORY, scan) { diff --git a/lib/kokkos/core/unit_test/TestSharedAlloc.hpp b/lib/kokkos/core/unit_test/TestSharedAlloc.hpp index d284b7d61e..1b67e29d70 100644 --- a/lib/kokkos/core/unit_test/TestSharedAlloc.hpp +++ b/lib/kokkos/core/unit_test/TestSharedAlloc.hpp @@ -116,7 +116,7 @@ void test_shared_alloc() { #endif Kokkos::parallel_for(range, [=](size_t i) { - while (0 != + while (nullptr != (r[i] = static_cast(RecordBase::decrement(r[i])))) { #ifdef KOKKOS_DEBUG if (r[i]->use_count() == 1) RecordBase::is_sane(r[i]); @@ -157,7 +157,7 @@ void test_shared_alloc() { #endif Kokkos::parallel_for(range, [=](size_t i) { - while (0 != + while (nullptr != (r[i] = static_cast(RecordBase::decrement(r[i])))) { #ifdef KOKKOS_DEBUG if (r[i]->use_count() == 1) RecordBase::is_sane(r[i]); diff --git a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp index 9f593a00fd..ebfdcf1df3 100644 --- a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp +++ b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp @@ -843,11 +843,14 @@ struct TestMultipleDependence { #undef TEST_SCHEDULER #undef TEST_SCHEDULER_SUFFIX +// KOKKOS WORKAROUND WIN32: Theses tests hang with msvc +#ifndef _WIN32 #define TEST_SCHEDULER_SUFFIX _chase_lev #define TEST_SCHEDULER Kokkos::ChaseLevTaskScheduler #include "TestTaskScheduler_single.hpp" #undef TEST_SCHEDULER #undef TEST_SCHEDULER_SUFFIX +#endif #if 0 #define TEST_SCHEDULER_SUFFIX _fixed_mempool diff --git a/lib/kokkos/core/unit_test/TestTeam.hpp b/lib/kokkos/core/unit_test/TestTeam.hpp index e19c1c160d..d1ee003969 100644 --- a/lib/kokkos/core/unit_test/TestTeam.hpp +++ b/lib/kokkos/core/unit_test/TestTeam.hpp @@ -100,7 +100,7 @@ struct TestTeamPolicy { struct NoOpTag {}; KOKKOS_INLINE_FUNCTION - void operator()(const NoOpTag &, const team_member &member) const {} + void operator()(const NoOpTag &, const team_member & /*member*/) const {} static void test_small_league_size() { int bs = 8; // batch size (number of elements per batch) @@ -139,7 +139,7 @@ struct TestTeamPolicy { struct ReduceTag {}; - typedef long value_type; + typedef int64_t value_type; KOKKOS_INLINE_FUNCTION void operator()(const team_member &member, value_type &update) const { @@ -164,9 +164,9 @@ struct TestTeamPolicy { policy_type_reduce(league_size, 1) .team_size_max(functor, Kokkos::ParallelReduceTag()); - const long N = team_size * league_size; + const int64_t N = team_size * league_size; - long total = 0; + int64_t total = 0; Kokkos::parallel_reduce(policy_type(league_size, team_size), functor, total); @@ -263,9 +263,8 @@ class TestReduceTeam { value_type result[Repeat]; - const unsigned long nw = nwork; - const unsigned long nsum = - nw % 2 ? nw * ((nw + 1) / 2) : (nw / 2) * (nw + 1); + const uint64_t nw = nwork; + const uint64_t nsum = nw % 2 ? nw * ((nw + 1) / 2) : (nw / 2) * (nw + 1); policy_type team_exec(nw, 1); @@ -284,7 +283,7 @@ class TestReduceTeam { for (unsigned i = 0; i < Repeat; ++i) { for (unsigned j = 0; j < Count; ++j) { - const unsigned long correct = 0 == j % 3 ? nw : nsum; + const uint64_t correct = 0 == j % 3 ? nw : nsum; ASSERT_EQ((ScalarType)correct, result[i].value[j]); } } @@ -302,7 +301,7 @@ class ScanTeamFunctor { public: typedef DeviceType execution_space; typedef Kokkos::TeamPolicy policy_type; - typedef long int value_type; + typedef int64_t value_type; Kokkos::View accum; Kokkos::View total; @@ -319,7 +318,7 @@ class ScanTeamFunctor { } struct JoinMax { - typedef long int value_type; + typedef int64_t value_type; KOKKOS_INLINE_FUNCTION void join(value_type volatile &dst, @@ -332,31 +331,31 @@ class ScanTeamFunctor { void operator()(const typename policy_type::member_type ind, value_type &error) const { if (0 == ind.league_rank() && 0 == ind.team_rank()) { - const long int thread_count = ind.league_size() * ind.team_size(); - total() = (thread_count * (thread_count + 1)) / 2; + const int64_t thread_count = ind.league_size() * ind.team_size(); + total() = (thread_count * (thread_count + 1)) / 2; } // Team max: - int long m = (long int)(ind.league_rank() + ind.team_rank()); - ind.team_reduce(Kokkos::Max(m)); + int64_t m = (int64_t)(ind.league_rank() + ind.team_rank()); + ind.team_reduce(Kokkos::Max(m)); if (m != ind.league_rank() + (ind.team_size() - 1)) { printf( "ScanTeamFunctor[%d.%d of %d.%d] reduce_max_answer(%ld) != " "reduce_max(%ld)\n", ind.league_rank(), ind.team_rank(), ind.league_size(), - ind.team_size(), - (long int)(ind.league_rank() + (ind.team_size() - 1)), m); + ind.team_size(), (int64_t)(ind.league_rank() + (ind.team_size() - 1)), + m); } // Scan: - const long int answer = (ind.league_rank() + 1) * ind.team_rank() + - (ind.team_rank() * (ind.team_rank() + 1)) / 2; + const int64_t answer = (ind.league_rank() + 1) * ind.team_rank() + + (ind.team_rank() * (ind.team_rank() + 1)) / 2; - const long int result = + const int64_t result = ind.team_scan(ind.league_rank() + 1 + ind.team_rank() + 1); - const long int result2 = + const int64_t result2 = ind.team_scan(ind.league_rank() + 1 + ind.team_rank() + 1); if (answer != result || answer != result2) { @@ -369,7 +368,7 @@ class ScanTeamFunctor { error = 1; } - const long int thread_rank = + const int64_t thread_rank = ind.team_rank() + ind.team_size() * ind.league_rank(); ind.team_scan(1 + thread_rank, accum.data()); } @@ -379,14 +378,14 @@ template class TestScanTeam { public: typedef DeviceType execution_space; - typedef long int value_type; + typedef int64_t value_type; typedef Kokkos::TeamPolicy policy_type; typedef Test::ScanTeamFunctor functor_type; TestScanTeam(const size_t nteam) { run_test(nteam); } void run_test(const size_t nteam) { - typedef Kokkos::View + typedef Kokkos::View result_type; const unsigned REPEAT = 100000; @@ -405,9 +404,9 @@ class TestScanTeam { nteam, team_exec.team_size_max(functor, Kokkos::ParallelReduceTag())); for (unsigned i = 0; i < Repeat; ++i) { - long int accum = 0; - long int total = 0; - long int error = 0; + int64_t accum = 0; + int64_t total = 0; + int64_t error = 0; Kokkos::deep_copy(functor.accum, total); Kokkos::parallel_reduce(team_exec, functor, result_type(&error)); @@ -445,7 +444,7 @@ struct SharedTeamFunctor { shared_int_array_type; // Tell how much shared memory will be required by this functor. - inline unsigned team_shmem_size(int team_size) const { + inline unsigned team_shmem_size(int /*team_size*/) const { return shared_int_array_type::shmem_size(SHARED_COUNT) + shared_int_array_type::shmem_size(SHARED_COUNT); } @@ -462,7 +461,7 @@ struct SharedTeamFunctor { "member( %d/%d , %d/%d ) Failed to allocate shared memory of size " "%lu\n", ind.league_rank(), ind.league_size(), ind.team_rank(), - ind.team_size(), static_cast(SHARED_COUNT)); + ind.team_size(), static_cast(SHARED_COUNT)); ++update; // Failure to allocate is an error. } else { @@ -523,7 +522,6 @@ struct TestSharedTeam { namespace Test { #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) template struct TestLambdaSharedTeam { TestLambdaSharedTeam() { run(); } @@ -568,7 +566,7 @@ struct TestLambdaSharedTeam { if ((shared_A.data() == nullptr && SHARED_COUNT > 0) || (shared_B.data() == nullptr && SHARED_COUNT > 0)) { printf("Failed to allocate shared memory of size %lu\n", - static_cast(SHARED_COUNT)); + static_cast(SHARED_COUNT)); ++update; // Failure to allocate is an error. } else { @@ -601,7 +599,6 @@ struct TestLambdaSharedTeam { } }; #endif -#endif } // namespace Test @@ -636,7 +633,7 @@ struct ScratchTeamFunctor { (scratch_A.data() == nullptr && SHARED_TEAM_COUNT > 0) || (scratch_B.data() == nullptr && SHARED_THREAD_COUNT > 0)) { printf("Failed to allocate shared memory of size %lu\n", - static_cast(SHARED_TEAM_COUNT)); + static_cast(SHARED_TEAM_COUNT)); ++update; // Failure to allocate is an error. } else { @@ -739,22 +736,22 @@ KOKKOS_INLINE_FUNCTION int test_team_mulit_level_scratch_loop_body( a_thread2(team.thread_scratch(0), 16); Kokkos::View > - b_team1(team.team_scratch(1), 128000); + b_team1(team.team_scratch(1), 12800); Kokkos::View > - b_thread1(team.thread_scratch(1), 16000); + b_thread1(team.thread_scratch(1), 1600); Kokkos::View > - b_team2(team.team_scratch(1), 128000); + b_team2(team.team_scratch(1), 12800); Kokkos::View > - b_thread2(team.thread_scratch(1), 16000); + b_thread2(team.thread_scratch(1), 1600); Kokkos::View > a_team3(team.team_scratch(0), 128); Kokkos::View > a_thread3(team.thread_scratch(0), 16); Kokkos::View > - b_team3(team.team_scratch(1), 128000); + b_team3(team.team_scratch(1), 12800); Kokkos::View > - b_thread3(team.thread_scratch(1), 16000); + b_thread3(team.thread_scratch(1), 1600); // The explicit types for 0 and 128 are here to test TeamThreadRange accepting // different types for begin and end. @@ -775,7 +772,7 @@ KOKKOS_INLINE_FUNCTION int test_team_mulit_level_scratch_loop_body( team.league_rank() * 100000; }); - Kokkos::parallel_for(Kokkos::TeamThreadRange(team, 0, 128000), + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, 0, 12800), [&](const int &i) { b_team1(i) = 1000000 + i + team.league_rank() * 100000; b_team2(i) = 2000000 + i + team.league_rank() * 100000; @@ -783,7 +780,7 @@ KOKKOS_INLINE_FUNCTION int test_team_mulit_level_scratch_loop_body( }); team.team_barrier(); - Kokkos::parallel_for(Kokkos::ThreadVectorRange(team, 16000), + Kokkos::parallel_for(Kokkos::ThreadVectorRange(team, 1600), [&](const int &i) { b_thread1(i) = 1000000 + 100000 * team.team_rank() + 16 - i + team.league_rank() * 100000; @@ -817,7 +814,7 @@ KOKKOS_INLINE_FUNCTION int test_team_mulit_level_scratch_loop_body( }); Kokkos::parallel_for( - Kokkos::TeamThreadRange(team, 0, 128000), [&](const int &i) { + Kokkos::TeamThreadRange(team, 0, 12800), [&](const int &i) { if (b_team1(i) != 1000000 + i + team.league_rank() * 100000) error++; if (b_team2(i) != 2000000 + i + team.league_rank() * 100000) error++; if (b_team3(i) != 3000000 + i + team.league_rank() * 100000) error++; @@ -825,7 +822,7 @@ KOKKOS_INLINE_FUNCTION int test_team_mulit_level_scratch_loop_body( team.team_barrier(); Kokkos::parallel_for( - Kokkos::ThreadVectorRange(team, 16000), [&](const int &i) { + Kokkos::ThreadVectorRange(team, 1600), [&](const int &i) { if (b_thread1(i) != 1000000 + 100000 * team.team_rank() + 16 - i + team.league_rank() * 100000) error++; @@ -879,11 +876,11 @@ struct ClassNoShmemSizeFunction { const int per_team1 = 3 * Kokkos::View< double *, ExecSpace, - Kokkos::MemoryTraits >::shmem_size(128000); + Kokkos::MemoryTraits >::shmem_size(12800); const int per_thread1 = 3 * Kokkos::View< double *, ExecSpace, - Kokkos::MemoryTraits >::shmem_size(16000); + Kokkos::MemoryTraits >::shmem_size(1600); int team_size = 8; if (team_size > ExecSpace::concurrency()) @@ -952,11 +949,11 @@ struct ClassWithShmemSizeFunction { const int per_team1 = 3 * Kokkos::View< double *, ExecSpace, - Kokkos::MemoryTraits >::shmem_size(128000); + Kokkos::MemoryTraits >::shmem_size(12800); const int per_thread1 = 3 * Kokkos::View< double *, ExecSpace, - Kokkos::MemoryTraits >::shmem_size(16000); + Kokkos::MemoryTraits >::shmem_size(1600); int team_size = 8; if (team_size > ExecSpace::concurrency()) @@ -1008,7 +1005,6 @@ struct ClassWithShmemSizeFunction { template void test_team_mulit_level_scratch_test_lambda() { #ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) Kokkos::View > errors; Kokkos::View d_errors("Errors"); errors = d_errors; @@ -1023,13 +1019,13 @@ void test_team_mulit_level_scratch_test_lambda() { Kokkos::MemoryTraits >::shmem_size(16); const int per_team1 = - 3 * Kokkos::View< - double *, ExecSpace, - Kokkos::MemoryTraits >::shmem_size(128000); + 3 * + Kokkos::View >::shmem_size(12800); const int per_thread1 = 3 * Kokkos::View >::shmem_size(16000); + Kokkos::MemoryTraits >::shmem_size(1600); int team_size = 8; if (team_size > ExecSpace::concurrency()) @@ -1070,7 +1066,6 @@ void test_team_mulit_level_scratch_test_lambda() { error); ASSERT_EQ(error, 0); #endif -#endif } } // namespace Test @@ -1102,7 +1097,7 @@ struct TestShmemSize { TestShmemSize() { run(); } void run() { - typedef Kokkos::View view_type; + typedef Kokkos::View view_type; size_t d1 = 5; size_t d2 = 6; @@ -1110,7 +1105,7 @@ struct TestShmemSize { size_t size = view_type::shmem_size(d1, d2, d3); - ASSERT_EQ(size, (d1 * d2 * d3 + 1) * sizeof(long)); + ASSERT_EQ(size, (d1 * d2 * d3 + 1) * sizeof(int64_t)); test_layout_stride(); } @@ -1137,16 +1132,129 @@ namespace Test { namespace { -template -struct TestTeamBroadcast { - typedef typename Kokkos::TeamPolicy::member_type - team_member; +template +struct TestTeamBroadcast; + +template +struct TestTeamBroadcast< + ExecSpace, ScheduleType, T, + typename std::enable_if<(sizeof(T) == sizeof(char)), void>::type> { + using team_member = + typename Kokkos::TeamPolicy::member_type; + using memory_space = typename ExecSpace::memory_space; + using value_type = T; + + const value_type offset; - TestTeamBroadcast(const size_t league_size) {} + TestTeamBroadcast(const size_t /*league_size*/, const value_type os_) + : offset(os_) {} struct BroadcastTag {}; - typedef long value_type; + KOKKOS_INLINE_FUNCTION + void operator()(const team_member &teamMember, value_type &update) const { + int lid = teamMember.league_rank(); + int tid = teamMember.team_rank(); + int ts = teamMember.team_size(); + + value_type parUpdate = 0; + value_type value = (value_type)(tid % 0xFF) + offset; + + // broadcast boolean and value to team from source thread + teamMember.team_broadcast(value, lid % ts); + + Kokkos::parallel_reduce( + Kokkos::TeamThreadRange(teamMember, ts), + [&](const int /*j*/, value_type &teamUpdate) { teamUpdate |= value; }, + Kokkos::BOr(parUpdate)); + + if (teamMember.team_rank() == 0) update |= parUpdate; + } + + KOKKOS_INLINE_FUNCTION + void operator()(const BroadcastTag &, const team_member &teamMember, + value_type &update) const { + int lid = teamMember.league_rank(); + int tid = teamMember.team_rank(); + int ts = teamMember.team_size(); + + value_type parUpdate = 0; + value_type value = (value_type)(tid % 0xFF) + offset; + + teamMember.team_broadcast([&](value_type &var) { var -= offset; }, value, + lid % ts); + + Kokkos::parallel_reduce( + Kokkos::TeamThreadRange(teamMember, ts), + [&](const int /*j*/, value_type &teamUpdate) { teamUpdate |= value; }, + Kokkos::BOr(parUpdate)); + + if (teamMember.team_rank() == 0) update |= parUpdate; + } + + static void test_teambroadcast(const size_t league_size, + const value_type off) { + TestTeamBroadcast functor(league_size, off); + + typedef Kokkos::TeamPolicy policy_type; + typedef Kokkos::TeamPolicy + policy_type_f; + + const int team_size = + policy_type_f(league_size, 1) + .team_size_max( + functor, + Kokkos:: + ParallelReduceTag()); // printf("team_size=%d\n",team_size); + + // team_broadcast with value + value_type total = 0; + + Kokkos::parallel_reduce(policy_type(league_size, team_size), functor, + Kokkos::BOr(total)); + + value_type expected_result = 0; + for (unsigned int i = 0; i < league_size; i++) { + value_type val = (value_type((i % team_size % 0xFF)) + off); + expected_result |= val; + } + ASSERT_EQ(expected_result, total); + // printf("team_broadcast with value --" + //"expected_result=%x," + //"total=%x\n",expected_result, total); + + // team_broadcast with function object + total = 0; + + Kokkos::parallel_reduce(policy_type_f(league_size, team_size), functor, + Kokkos::BOr(total)); + + expected_result = 0; + for (unsigned int i = 0; i < league_size; i++) { + value_type val = ((value_type)((i % team_size % 0xFF))); + expected_result |= val; + } + ASSERT_EQ(expected_result, total); + // printf("team_broadcast with function object --" + // "expected_result=%x," + // "total=%x\n",expected_result, total); + } +}; + +template +struct TestTeamBroadcast< + ExecSpace, ScheduleType, T, + typename std::enable_if<(sizeof(T) > sizeof(char)), void>::type> { + using team_member = + typename Kokkos::TeamPolicy::member_type; + using value_type = T; + + const value_type offset; + + TestTeamBroadcast(const size_t /*league_size*/, const value_type os_) + : offset(os_) {} + + struct BroadcastTag {}; KOKKOS_INLINE_FUNCTION void operator()(const team_member &teamMember, value_type &update) const { @@ -1155,16 +1263,26 @@ struct TestTeamBroadcast { int ts = teamMember.team_size(); value_type parUpdate = 0; - value_type value = tid * 3 + 1; + value_type value = (value_type)(tid * 3) + offset; + + // setValue is used to determine if the update should be + // performed at the bottom. The thread id must match the + // thread id used to broadcast the value. It is the + // thread id that matches the league rank mod team size + // this way each league rank will use a different thread id + // which is likely not 0 + bool setValue = ((lid % ts) == tid); + // broadcast boolean and value to team from source thread teamMember.team_broadcast(value, lid % ts); + teamMember.team_broadcast(setValue, lid % ts); Kokkos::parallel_reduce( Kokkos::TeamThreadRange(teamMember, ts), - [&](const int j, value_type &teamUpdate) { teamUpdate += value; }, + [&](const int /*j*/, value_type &teamUpdate) { teamUpdate += value; }, parUpdate); - if (teamMember.team_rank() == 0) update += parUpdate; + if (teamMember.team_rank() == 0 && setValue) update += parUpdate; } KOKKOS_INLINE_FUNCTION @@ -1175,21 +1293,53 @@ struct TestTeamBroadcast { int ts = teamMember.team_size(); value_type parUpdate = 0; - value_type value = tid * 3 + 1; + value_type value = (value_type)(tid * 3) + offset; + + // setValue is used to determine if the update should be + // performed at the bottom. The thread id must match the + // thread id used to broadcast the value. It is the + // thread id that matches the league rank mod team size + // this way each league rank will use a different thread id + // which is likely not 0. Note the logic is switched from + // above because the functor switches it back. + bool setValue = ((lid % ts) != tid); teamMember.team_broadcast([&](value_type &var) { var *= 2; }, value, lid % ts); + teamMember.team_broadcast([&](bool &bVar) { bVar = !bVar; }, setValue, + lid % ts); Kokkos::parallel_reduce( Kokkos::TeamThreadRange(teamMember, ts), - [&](const int j, value_type &teamUpdate) { teamUpdate += value; }, + [&](const int /*j*/, value_type &teamUpdate) { teamUpdate += value; }, parUpdate); - if (teamMember.team_rank() == 0) update += parUpdate; + if (teamMember.team_rank() == 0 && setValue) update += parUpdate; + } + + template + static inline + typename std::enable_if::value, void>::type + compare_test(ScalarType A, ScalarType B) { + if (std::is_same::value) { + ASSERT_DOUBLE_EQ((double)A, (double)B); + } else if (std::is_same::value) { + ASSERT_FLOAT_EQ((double)A, (double)B); + } else { + ASSERT_EQ(A, B); + } + } + + template + static inline + typename std::enable_if::value, void>::type + compare_test(ScalarType A, ScalarType B) { + ASSERT_EQ(A, B); } - static void test_teambroadcast(const size_t league_size) { - TestTeamBroadcast functor(league_size); + static void test_teambroadcast(const size_t league_size, + const value_type off) { + TestTeamBroadcast functor(league_size, off); typedef Kokkos::TeamPolicy policy_type; typedef Kokkos::TeamPolicy @@ -1203,20 +1353,21 @@ struct TestTeamBroadcast { ParallelReduceTag()); // printf("team_size=%d\n",team_size); // team_broadcast with value - long total = 0; + value_type total = 0; Kokkos::parallel_reduce(policy_type(league_size, team_size), functor, total); value_type expected_result = 0; for (unsigned int i = 0; i < league_size; i++) { - value_type val = ((i % team_size) * 3 + 1) * team_size; + value_type val = + (value_type((i % team_size) * 3) + off) * (value_type)team_size; expected_result += val; } - ASSERT_EQ(size_t(expected_result), - size_t(total)); // printf("team_broadcast with value -- - // expected_result=%d, - // total=%d\n",expected_result, total); + compare_test(expected_result, + total); // printf("team_broadcast with value -- + // expected_result=%d, + // total=%d\n",expected_result, total); // team_broadcast with function object total = 0; @@ -1226,13 +1377,14 @@ struct TestTeamBroadcast { expected_result = 0; for (unsigned int i = 0; i < league_size; i++) { - value_type val = ((i % team_size) * 3 + 1) * 2 * team_size; + value_type val = ((value_type)((i % team_size) * 3) + off) * + (value_type)(2 * team_size); expected_result += val; } - ASSERT_EQ(size_t(expected_result), - size_t(total)); // printf("team_broadcast with function object -- - // expected_result=%d, - // total=%d\n",expected_result, total); + compare_test(expected_result, + total); // printf("team_broadcast with function object -- + // expected_result=%d, + // total=%d\n",expected_result, total); } }; diff --git a/lib/kokkos/core/unit_test/TestTeamTeamSize.hpp b/lib/kokkos/core/unit_test/TestTeamTeamSize.hpp index 4a9b7c41a4..0703f90cf8 100644 --- a/lib/kokkos/core/unit_test/TestTeamTeamSize.hpp +++ b/lib/kokkos/core/unit_test/TestTeamTeamSize.hpp @@ -78,13 +78,13 @@ template struct FunctorFor { double static_array[S]; KOKKOS_INLINE_FUNCTION - void operator()(const typename PolicyType::member_type& team) const {} + void operator()(const typename PolicyType::member_type& /*team*/) const {} }; template struct FunctorReduce { double static_array[S]; KOKKOS_INLINE_FUNCTION - void operator()(const typename PolicyType::member_type& team, + void operator()(const typename PolicyType::member_type& /*team*/, MyArray& lval) const { for (int j = 0; j < N; j++) lval.values[j] += 1 + lval.values[0]; } @@ -191,7 +191,7 @@ struct PrintFunctor2 { }; TEST(TEST_CATEGORY, team_policy_max_scalar_without_plus_equal_k) { - using ExecSpace = Kokkos::DefaultExecutionSpace; + using ExecSpace = TEST_EXECSPACE; using ReducerType = Kokkos::MinMax; using ReducerValueType = typename ReducerType::value_type; using DynamicScheduleType = Kokkos::Schedule; diff --git a/lib/kokkos/core/unit_test/TestTeamVector.hpp b/lib/kokkos/core/unit_test/TestTeamVector.hpp index 4cf0ceaf47..c313988efc 100644 --- a/lib/kokkos/core/unit_test/TestTeamVector.hpp +++ b/lib/kokkos/core/unit_test/TestTeamVector.hpp @@ -622,7 +622,7 @@ struct functor_vec_single { Scalar value2 = 0; Kokkos::parallel_reduce( Kokkos::ThreadVectorRange(team, nStart, nEnd), - [&](int i, Scalar &val) { val += value; }, value2); + [&](int /*i*/, Scalar &val) { val += value; }, value2); if (value2 != (value * (nEnd - nStart))) { printf("FAILED vector_single broadcast %i %i %f %f\n", team.league_rank(), @@ -895,8 +895,7 @@ namespace Test { // Computes y^T*A*x // ( modified from kokkos-tutorials/GTC2016/Exercises/ThreeLevelPar ) -#if (!defined(KOKKOS_ENABLE_CUDA)) || \ - (defined(KOKKOS_ENABLE_CUDA_LAMBDA) && (8000 <= CUDA_VERSION)) +#if (!defined(KOKKOS_ENABLE_CUDA)) || defined(KOKKOS_ENABLE_CUDA_LAMBDA) template class TestTripleNestedReduce { public: diff --git a/lib/kokkos/core/unit_test/TestTeamVectorRange.hpp b/lib/kokkos/core/unit_test/TestTeamVectorRange.hpp index 71351c1981..cc83785185 100644 --- a/lib/kokkos/core/unit_test/TestTeamVectorRange.hpp +++ b/lib/kokkos/core/unit_test/TestTeamVectorRange.hpp @@ -233,7 +233,7 @@ struct functor_teamvector_for { typedef typename ExecutionSpace::scratch_memory_space shmem_space; typedef Kokkos::View shared_int; - unsigned team_shmem_size(int team_size) const { + unsigned team_shmem_size(int /*team_size*/) const { return shared_int::shmem_size(131); } diff --git a/lib/kokkos/core/unit_test/TestTemplateMetaFunctions.hpp b/lib/kokkos/core/unit_test/TestTemplateMetaFunctions.hpp index 1e25d46dfe..b9c16f506c 100644 --- a/lib/kokkos/core/unit_test/TestTemplateMetaFunctions.hpp +++ b/lib/kokkos/core/unit_test/TestTemplateMetaFunctions.hpp @@ -58,7 +58,7 @@ struct SumPlain { SumPlain(type view_) : view(view_) {} KOKKOS_INLINE_FUNCTION - void operator()(int i, Scalar& val) { val += Scalar(); } + void operator()(int /*i*/, Scalar& val) { val += Scalar(); } }; template @@ -80,7 +80,7 @@ struct SumInitJoinFinalValueType { } KOKKOS_INLINE_FUNCTION - void operator()(int i, value_type& val) const { val += value_type(); } + void operator()(int /*i*/, value_type& val) const { val += value_type(); } }; template @@ -102,7 +102,7 @@ struct SumInitJoinFinalValueType2 { } KOKKOS_INLINE_FUNCTION - void operator()(int i, value_type& val) const { val += value_type(); } + void operator()(int /*i*/, value_type& val) const { val += value_type(); } }; template @@ -157,7 +157,7 @@ struct SumWrongInitJoinFinalValueType { } KOKKOS_INLINE_FUNCTION - void operator()(int i, value_type& val) const { val += value_type(); } + void operator()(int /*i*/, value_type& val) const { val += value_type(); } }; template diff --git a/lib/kokkos/core/unit_test/TestViewAPI.hpp b/lib/kokkos/core/unit_test/TestViewAPI.hpp index 36d158d643..b9847773b6 100644 --- a/lib/kokkos/core/unit_test/TestViewAPI.hpp +++ b/lib/kokkos/core/unit_test/TestViewAPI.hpp @@ -841,6 +841,22 @@ struct TestViewMirror { ASSERT_EQ(a_org(5), a_h3(5)); } + template + static typename View::const_type view_const_cast(View const &v) { + return v; + } + + static void test_mirror_copy_const_data_type() { + using ExecutionSpace = typename DeviceType::execution_space; + int const N = 100; + Kokkos::View v("v", N); + Kokkos::deep_copy(v, 255); + auto v_m1 = Kokkos::create_mirror_view_and_copy( + Kokkos::DefaultHostExecutionSpace(), view_const_cast(v)); + auto v_m2 = Kokkos::create_mirror_view_and_copy(ExecutionSpace(), + view_const_cast(v)); + } + template struct CopyUnInit { typedef typename Kokkos::Impl::MirrorViewType< @@ -896,6 +912,7 @@ struct TestViewMirror { test_mirror_view >(); test_mirror_copy >(); test_mirror_copy >(); + test_mirror_copy_const_data_type(); test_mirror_no_initialize >(); test_mirror_no_initialize >(); } @@ -920,8 +937,6 @@ class TestViewAPI { dView4_unmanaged; typedef typename dView0::host_mirror_space host; - TestViewAPI() {} - static void run_test_view_operator_a() { { TestViewOperator f; @@ -1034,12 +1049,12 @@ class TestViewAPI { dView4 dx, dy, dz; hView4 hx, hy, hz; - ASSERT_TRUE(dx.data() == 0); - ASSERT_TRUE(dy.data() == 0); - ASSERT_TRUE(dz.data() == 0); - ASSERT_TRUE(hx.data() == 0); - ASSERT_TRUE(hy.data() == 0); - ASSERT_TRUE(hz.data() == 0); + ASSERT_TRUE(dx.data() == nullptr); + ASSERT_TRUE(dy.data() == nullptr); + ASSERT_TRUE(dz.data() == nullptr); + ASSERT_TRUE(hx.data() == nullptr); + ASSERT_TRUE(hy.data() == nullptr); + ASSERT_TRUE(hz.data() == nullptr); ASSERT_EQ(dx.extent(0), 0u); ASSERT_EQ(dy.extent(0), 0u); ASSERT_EQ(dz.extent(0), 0u); @@ -1096,11 +1111,11 @@ class TestViewAPI { ASSERT_EQ(dx.use_count(), size_t(2)); - ASSERT_FALSE(dx.data() == 0); - ASSERT_FALSE(const_dx.data() == 0); - ASSERT_FALSE(unmanaged_dx.data() == 0); - ASSERT_FALSE(unmanaged_from_ptr_dx.data() == 0); - ASSERT_FALSE(dy.data() == 0); + ASSERT_FALSE(dx.data() == nullptr); + ASSERT_FALSE(const_dx.data() == nullptr); + ASSERT_FALSE(unmanaged_dx.data() == nullptr); + ASSERT_FALSE(unmanaged_from_ptr_dx.data() == nullptr); + ASSERT_FALSE(dy.data() == nullptr); ASSERT_NE(dx, dy); ASSERT_EQ(dx.extent(0), unsigned(N0)); @@ -1139,6 +1154,7 @@ class TestViewAPI { Kokkos::deep_copy(typename hView4::execution_space(), dx, hx); Kokkos::deep_copy(typename hView4::execution_space(), dy, dx); Kokkos::deep_copy(typename hView4::execution_space(), hy, dy); + typename dView4::execution_space().fence(); for (size_t ip = 0; ip < N0; ++ip) for (size_t i1 = 0; i1 < N1; ++i1) @@ -1149,6 +1165,7 @@ class TestViewAPI { Kokkos::deep_copy(typename hView4::execution_space(), dx, T(0)); Kokkos::deep_copy(typename hView4::execution_space(), hx, dx); + typename dView4::execution_space().fence(); for (size_t ip = 0; ip < N0; ++ip) for (size_t i1 = 0; i1 < N1; ++i1) @@ -1172,6 +1189,7 @@ class TestViewAPI { Kokkos::deep_copy(typename dView4::execution_space(), dx, hx); Kokkos::deep_copy(typename dView4::execution_space(), dy, dx); Kokkos::deep_copy(typename dView4::execution_space(), hy, dy); + typename dView4::execution_space().fence(); for (size_t ip = 0; ip < N0; ++ip) for (size_t i1 = 0; i1 < N1; ++i1) @@ -1182,6 +1200,7 @@ class TestViewAPI { Kokkos::deep_copy(typename dView4::execution_space(), dx, T(0)); Kokkos::deep_copy(typename dView4::execution_space(), hx, dx); + typename dView4::execution_space().fence(); for (size_t ip = 0; ip < N0; ++ip) for (size_t i1 = 0; i1 < N1; ++i1) @@ -1233,19 +1252,19 @@ class TestViewAPI { ASSERT_NE(dx, dz); dx = dView4(); - ASSERT_TRUE(dx.data() == 0); - ASSERT_FALSE(dy.data() == 0); - ASSERT_FALSE(dz.data() == 0); + ASSERT_TRUE(dx.data() == nullptr); + ASSERT_FALSE(dy.data() == nullptr); + ASSERT_FALSE(dz.data() == nullptr); dy = dView4(); - ASSERT_TRUE(dx.data() == 0); - ASSERT_TRUE(dy.data() == 0); - ASSERT_FALSE(dz.data() == 0); + ASSERT_TRUE(dx.data() == nullptr); + ASSERT_TRUE(dy.data() == nullptr); + ASSERT_FALSE(dz.data() == nullptr); dz = dView4(); - ASSERT_TRUE(dx.data() == 0); - ASSERT_TRUE(dy.data() == 0); - ASSERT_TRUE(dz.data() == 0); + ASSERT_TRUE(dx.data() == nullptr); + ASSERT_TRUE(dy.data() == nullptr); + ASSERT_TRUE(dz.data() == nullptr); } static void run_test_deep_copy_empty() { @@ -1450,6 +1469,11 @@ class TestViewAPI { } static void run_test_error() { +#ifdef KOKKOS_ENABLE_OPENMPTARGET + if (std::is_same::value) + return; +#endif auto alloc_size = std::numeric_limits::max() - 42; try { auto should_always_fail = dView1("hello_world_failure", alloc_size); diff --git a/lib/kokkos/core/unit_test/TestViewAPI_e.hpp b/lib/kokkos/core/unit_test/TestViewAPI_e.hpp index e433535236..40ae083630 100644 --- a/lib/kokkos/core/unit_test/TestViewAPI_e.hpp +++ b/lib/kokkos/core/unit_test/TestViewAPI_e.hpp @@ -204,13 +204,13 @@ TEST(TEST_CATEGORY, anonymous_space) { test_anonymous_space(); } template struct TestViewOverloadResolution { // Overload based on value_type and rank - static int foo(Kokkos::View a) { return 1; } - static int foo(Kokkos::View a) { return 2; } - static int foo(Kokkos::View a) { return 3; } + static int foo(Kokkos::View /*a*/) { return 1; } + static int foo(Kokkos::View /*a*/) { return 2; } + static int foo(Kokkos::View /*a*/) { return 3; } // Overload based on compile time dimensions - static int bar(Kokkos::View a) { return 4; } - static int bar(Kokkos::View a) { return 5; } + static int bar(Kokkos::View /*a*/) { return 4; } + static int bar(Kokkos::View /*a*/) { return 5; } static void test_function_overload() { Kokkos::View::test_function_overload(); } } // namespace Test + +#include diff --git a/lib/kokkos/core/unit_test/TestViewCopy.hpp b/lib/kokkos/core/unit_test/TestViewCopy.hpp index 27018e7f7b..6db2d3a4f6 100644 --- a/lib/kokkos/core/unit_test/TestViewCopy.hpp +++ b/lib/kokkos/core/unit_test/TestViewCopy.hpp @@ -52,124 +52,446 @@ namespace Test { namespace { -template -struct TestViewCopy { - using InExecSpace = ExecSpace; - - static void test_view_copy(const int dim0, const int dim1, const int dim2) { -#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_ROCM) - // ExecSpace = CudaUVM, CudaHostPinned - // This test will fail at runtime with an illegal memory access if something - // goes wrong Test 1: deep_copy from host_mirror_space to ExecSpace and - // ExecSpace back to host_mirror_space - { - typedef Kokkos::View Rank4ViewType; - Rank4ViewType view_4; - view_4 = Rank4ViewType("view_4", dim0, dim1, dim2, dim2); - - typedef typename Kokkos::Impl::is_space< - InExecSpace>::host_mirror_space::execution_space host_space_type; - Kokkos::View srcView( - "srcView", dim2, dim2); - - // Strided dst view - auto dstView = - Kokkos::subview(view_4, 0, 0, Kokkos::ALL(), Kokkos::ALL()); - - // host_mirror_space to ExecSpace - Kokkos::deep_copy(dstView, srcView); - Kokkos::fence(); - - // ExecSpace to host_mirror_space - Kokkos::deep_copy(srcView, dstView); - Kokkos::fence(); +template +struct CheckResult { + using value_type = typename ViewType::non_const_value_type; + ViewType v; + value_type value; + CheckResult(ViewType v_, value_type value_) : v(v_), value(value_){}; + KOKKOS_FUNCTION + void operator()(const int i, int& lsum) const { + for (int j = 0; j < static_cast(v.extent(1)); j++) { + if (v.access(i, j) != value) lsum++; } + } +}; - // Test 2: deep_copy from Cuda to ExecSpace and ExecSpace back to Cuda - { - typedef Kokkos::View Rank4ViewType; - Rank4ViewType view_4; - view_4 = Rank4ViewType("view_4", dim0, dim1, dim2, dim2); - -#if defined(KOKKOS_ENABLE_CUDA) - typedef typename std::conditional< - Kokkos::Impl::MemorySpaceAccess< - Kokkos::CudaSpace, - typename InExecSpace::memory_space>::accessible, - Kokkos::CudaSpace, InExecSpace>::type space_type; -#endif -#if defined(KOKKOS_ENABLE_ROCM) - typedef typename std::conditional< - Kokkos::Impl::MemorySpaceAccess< - Kokkos::ROCmSpace, - typename InExecSpace::memory_space>::accessible, - Kokkos::ROCmSpace, InExecSpace>::type space_type; -#endif - Kokkos::View srcView( - "srcView", dim2, dim2); - - // Strided dst view - auto dstView = - Kokkos::subview(view_4, 0, 0, Kokkos::ALL(), Kokkos::ALL()); - - // Cuda to ExecSpace - Kokkos::deep_copy(dstView, srcView); - Kokkos::fence(); - - // ExecSpace to Cuda - Kokkos::deep_copy(srcView, dstView); - Kokkos::fence(); - } +template +bool run_check(ViewType v, typename ViewType::value_type value) { + using exec_space = typename ViewType::memory_space::execution_space; + int errors = 0; + Kokkos::fence(); + Kokkos::parallel_reduce(Kokkos::RangePolicy(0, v.extent(0)), + CheckResult(v, value), errors); + return errors == 0; +} - // Test 3: deep_copy from host_space to ExecSpace and ExecSpace back to - // host_space - { - typedef Kokkos::View Rank4ViewType; - Rank4ViewType view_4; - view_4 = Rank4ViewType("view_4", dim0, dim1, dim2, dim2); +} // namespace - typedef Kokkos::HostSpace host_space_type; - Kokkos::View srcView( - "srcView", dim2, dim2); +TEST(TEST_CATEGORY, view_copy_tests) { + int N = 10000; + int M = 10; - // Strided dst view - auto dstView = - Kokkos::subview(view_4, 0, 0, Kokkos::ALL(), Kokkos::ALL()); + Kokkos::View defaulted; + Kokkos::View a("A", N, M); + Kokkos::View b("B", N, M); + auto h_a = Kokkos::create_mirror(a); + auto h_b = Kokkos::create_mirror(b); + auto m_a = Kokkos::create_mirror_view(a); + auto s_a = Kokkos::subview(a, Kokkos::ALL, 1); + auto s_b = Kokkos::subview(b, Kokkos::ALL, 1); + auto hs_a = Kokkos::subview(h_a, Kokkos::ALL, 1); + auto hs_b = Kokkos::subview(h_b, Kokkos::ALL, 1); + auto dev = typename TEST_EXECSPACE::execution_space(); + auto host = Kokkos::DefaultHostExecutionSpace(); + + constexpr bool DevExecCanAccessHost = + Kokkos::Impl::SpaceAccessibility::accessible; + + constexpr bool HostExecCanAccessDev = Kokkos::Impl::SpaceAccessibility< + typename Kokkos::HostSpace::execution_space, + typename TEST_EXECSPACE::memory_space>::accessible; + + // Contiguous copies + { Kokkos::deep_copy(defaulted, defaulted); } + { + Kokkos::deep_copy(a, 1); + ASSERT_TRUE(run_check(a, 1)); + } + { + Kokkos::deep_copy(a, a); + ASSERT_TRUE(run_check(a, 1)); + } + { + Kokkos::deep_copy(m_a, a); + ASSERT_TRUE(run_check(m_a, 1)); + } + { + Kokkos::deep_copy(m_a, 2); + ASSERT_TRUE(run_check(m_a, 2)); + } + { + Kokkos::deep_copy(a, m_a); + ASSERT_TRUE(run_check(a, 2)); + } + { + Kokkos::deep_copy(b, 3); + ASSERT_TRUE(run_check(b, 3)); + } + { + Kokkos::deep_copy(h_a, 4); + ASSERT_TRUE(run_check(h_a, 4)); + } + { + Kokkos::deep_copy(a, b); + ASSERT_TRUE(run_check(a, 3)); + } + { + Kokkos::deep_copy(h_b, h_a); + ASSERT_TRUE(run_check(h_b, 4)); + } + { + Kokkos::deep_copy(h_a, a); + ASSERT_TRUE(run_check(h_a, 3)); + } + { + Kokkos::deep_copy(b, h_b); + ASSERT_TRUE(run_check(b, 4)); + } + // Non contiguous copies + { + Kokkos::deep_copy(s_a, 5); + ASSERT_TRUE(run_check(s_a, 5)); + } + { + Kokkos::deep_copy(hs_a, 6); + ASSERT_TRUE(run_check(hs_a, 6)); + } + { + Kokkos::deep_copy(s_b, s_a); + ASSERT_TRUE(run_check(s_b, 5)); + } + { + Kokkos::deep_copy(hs_b, hs_a); + ASSERT_TRUE(run_check(hs_b, 6)); + } + if (DevExecCanAccessHost || HostExecCanAccessDev) { + { + Kokkos::deep_copy(hs_b, s_b); + ASSERT_TRUE(run_check(hs_b, 5)); + } + { + Kokkos::deep_copy(s_a, hs_a); + ASSERT_TRUE(run_check(s_a, 6)); + } + } - // host_space to ExecSpace - Kokkos::deep_copy(dstView, srcView); - Kokkos::fence(); + // Contiguous copies + { Kokkos::deep_copy(dev, defaulted, defaulted); } + { + Kokkos::deep_copy(dev, a, 1); + ASSERT_TRUE(run_check(a, 1)); + } + { + Kokkos::deep_copy(dev, a, a); + ASSERT_TRUE(run_check(a, 1)); + } + { + Kokkos::deep_copy(dev, m_a, a); + ASSERT_TRUE(run_check(m_a, 1)); + } + { + Kokkos::deep_copy(dev, m_a, 2); + ASSERT_TRUE(run_check(m_a, 2)); + } + { + Kokkos::deep_copy(dev, a, m_a); + ASSERT_TRUE(run_check(a, 2)); + } + { + Kokkos::deep_copy(dev, b, 3); + ASSERT_TRUE(run_check(b, 3)); + } + { + Kokkos::deep_copy(dev, h_a, 4); + ASSERT_TRUE(run_check(h_a, 4)); + } + { + Kokkos::deep_copy(dev, a, b); + ASSERT_TRUE(run_check(a, 3)); + } + { + Kokkos::deep_copy(dev, h_b, h_a); + ASSERT_TRUE(run_check(h_b, 4)); + } + { + Kokkos::deep_copy(dev, h_a, a); + ASSERT_TRUE(run_check(h_a, 3)); + } + { + Kokkos::deep_copy(dev, b, h_b); + ASSERT_TRUE(run_check(b, 4)); + } + // Non contiguous copies + { + Kokkos::deep_copy(dev, s_a, 5); + ASSERT_TRUE(run_check(s_a, 5)); + } + { + Kokkos::deep_copy(dev, hs_a, 6); + ASSERT_TRUE(run_check(hs_a, 6)); + } + { + Kokkos::deep_copy(dev, s_b, s_a); + ASSERT_TRUE(run_check(s_b, 5)); + } + { + Kokkos::deep_copy(dev, hs_b, hs_a); + ASSERT_TRUE(run_check(hs_b, 6)); + } + if (DevExecCanAccessHost || HostExecCanAccessDev) { + { + Kokkos::deep_copy(dev, hs_b, s_b); + ASSERT_TRUE(run_check(hs_b, 5)); + } + { + Kokkos::deep_copy(dev, s_a, hs_a); + ASSERT_TRUE(run_check(s_a, 6)); + } + } - // ExecSpace to host_space - Kokkos::deep_copy(srcView, dstView); - Kokkos::fence(); + // Contiguous copies + { Kokkos::deep_copy(host, defaulted, defaulted); } + { + Kokkos::deep_copy(host, a, 1); + ASSERT_TRUE(run_check(a, 1)); + } + { + Kokkos::deep_copy(host, a, a); + ASSERT_TRUE(run_check(a, 1)); + } + { + Kokkos::deep_copy(host, m_a, a); + ASSERT_TRUE(run_check(m_a, 1)); + } + { + Kokkos::deep_copy(host, m_a, 2); + ASSERT_TRUE(run_check(m_a, 2)); + } + { + Kokkos::deep_copy(host, a, m_a); + ASSERT_TRUE(run_check(a, 2)); + } + { + Kokkos::deep_copy(host, b, 3); + ASSERT_TRUE(run_check(b, 3)); + } + { + Kokkos::deep_copy(host, h_a, 4); + ASSERT_TRUE(run_check(h_a, 4)); + } + { + Kokkos::deep_copy(host, a, b); + ASSERT_TRUE(run_check(a, 3)); + } + { + Kokkos::deep_copy(host, h_b, h_a); + ASSERT_TRUE(run_check(h_b, 4)); + } + { + Kokkos::deep_copy(host, h_a, a); + ASSERT_TRUE(run_check(h_a, 3)); + } + { + Kokkos::deep_copy(host, b, h_b); + ASSERT_TRUE(run_check(b, 4)); + } + // Non contiguous copies + { + Kokkos::deep_copy(host, s_a, 5); + ASSERT_TRUE(run_check(s_a, 5)); + } + { + Kokkos::deep_copy(host, hs_a, 6); + ASSERT_TRUE(run_check(hs_a, 6)); + } + { + Kokkos::deep_copy(host, s_b, s_a); + ASSERT_TRUE(run_check(s_b, 5)); + } + { + Kokkos::deep_copy(host, hs_b, hs_a); + ASSERT_TRUE(run_check(hs_b, 6)); + } + if (DevExecCanAccessHost || HostExecCanAccessDev) { + { + Kokkos::deep_copy(host, hs_b, s_b); + ASSERT_TRUE(run_check(hs_b, 5)); } -#endif - } // end test_view_copy + { + Kokkos::deep_copy(host, s_a, hs_a); + ASSERT_TRUE(run_check(s_a, 6)); + } + } +} -}; // end struct +TEST(TEST_CATEGORY, view_copy_tests_rank_0) { + Kokkos::View defaulted; + Kokkos::View a("A"); + Kokkos::View b("B"); + auto h_a = Kokkos::create_mirror(a); + auto h_b = Kokkos::create_mirror(b); + auto m_a = Kokkos::create_mirror_view(a); + auto dev = typename TEST_EXECSPACE::execution_space(); + auto host = Kokkos::DefaultHostExecutionSpace(); -} // namespace + // No execution space + { Kokkos::deep_copy(defaulted, defaulted); } + { + Kokkos::deep_copy(a, 1); + ASSERT_TRUE(run_check(a, 1)); + } + { + Kokkos::deep_copy(a, a); + ASSERT_TRUE(run_check(a, 1)); + } + { + Kokkos::deep_copy(m_a, a); + ASSERT_TRUE(run_check(m_a, 1)); + } + { + Kokkos::deep_copy(m_a, 2); + ASSERT_TRUE(run_check(m_a, 2)); + } + { + Kokkos::deep_copy(a, m_a); + ASSERT_TRUE(run_check(a, 2)); + } + { + Kokkos::deep_copy(b, 3); + ASSERT_TRUE(run_check(b, 3)); + } + { + Kokkos::deep_copy(h_a, 4); + ASSERT_TRUE(run_check(h_a, 4)); + } + { + Kokkos::deep_copy(a, b); + ASSERT_TRUE(run_check(a, 3)); + } + { + Kokkos::deep_copy(h_b, h_a); + ASSERT_TRUE(run_check(h_b, 4)); + } + { + Kokkos::deep_copy(h_a, a); + ASSERT_TRUE(run_check(h_a, 3)); + } + { + Kokkos::deep_copy(b, h_b); + ASSERT_TRUE(run_check(b, 4)); + } -TEST(TEST_CATEGORY, view_copy_tests) { - // Only include this file to be compiled with CudaUVM and CudaHostPinned - TestViewCopy::test_view_copy(4, 2, 3); - TestViewCopy::test_view_copy(4, 2, 0); + // Device + { Kokkos::deep_copy(dev, defaulted, defaulted); } + { + Kokkos::deep_copy(dev, a, 1); + ASSERT_TRUE(run_check(a, 1)); + } + { + Kokkos::deep_copy(dev, a, a); + ASSERT_TRUE(run_check(a, 1)); + } + { + Kokkos::deep_copy(dev, m_a, a); + ASSERT_TRUE(run_check(m_a, 1)); + } + { + Kokkos::deep_copy(dev, m_a, 2); + ASSERT_TRUE(run_check(m_a, 2)); + } + { + Kokkos::deep_copy(dev, a, m_a); + ASSERT_TRUE(run_check(a, 2)); + } + { + Kokkos::deep_copy(dev, b, 3); + ASSERT_TRUE(run_check(b, 3)); + } + { + Kokkos::deep_copy(dev, h_a, 4); + ASSERT_TRUE(run_check(h_a, 4)); + } + { + Kokkos::deep_copy(dev, a, b); + ASSERT_TRUE(run_check(a, 3)); + } + { + Kokkos::deep_copy(dev, h_b, h_a); + ASSERT_TRUE(run_check(h_b, 4)); + } + { + Kokkos::deep_copy(dev, h_a, a); + ASSERT_TRUE(run_check(h_a, 3)); + } + { + Kokkos::deep_copy(dev, b, h_b); + ASSERT_TRUE(run_check(b, 4)); + } + + // Host + { Kokkos::deep_copy(host, defaulted, defaulted); } + { + Kokkos::deep_copy(host, a, 1); + ASSERT_TRUE(run_check(a, 1)); + } + { + Kokkos::deep_copy(host, a, a); + ASSERT_TRUE(run_check(a, 1)); + } + { + Kokkos::deep_copy(host, m_a, a); + ASSERT_TRUE(run_check(m_a, 1)); + } + { + Kokkos::deep_copy(host, m_a, 2); + ASSERT_TRUE(run_check(m_a, 2)); + } + { + Kokkos::deep_copy(host, a, m_a); + ASSERT_TRUE(run_check(a, 2)); + } + { + Kokkos::deep_copy(host, b, 3); + ASSERT_TRUE(run_check(b, 3)); + } + { + Kokkos::deep_copy(host, h_a, 4); + ASSERT_TRUE(run_check(h_a, 4)); + } + { + Kokkos::deep_copy(host, a, b); + ASSERT_TRUE(run_check(a, 3)); + } + { + Kokkos::deep_copy(host, h_b, h_a); + ASSERT_TRUE(run_check(h_b, 4)); + } + { + Kokkos::deep_copy(host, h_a, a); + ASSERT_TRUE(run_check(h_a, 3)); + } + { + Kokkos::deep_copy(host, b, h_b); + ASSERT_TRUE(run_check(b, 4)); + } } TEST(TEST_CATEGORY, view_copy_degenerated) { - // Only include this file to be compiled with CudaUVM and CudaHostPinned - Kokkos::View> v_um_def_1; - Kokkos::View> v_um_1( - reinterpret_cast(-1), 0); - Kokkos::View v_m_def_1; - Kokkos::View v_m_1("v_m_1", 0); - - Kokkos::View> v_um_def_2; - Kokkos::View> v_um_2( - reinterpret_cast(-1), 0); - Kokkos::View v_m_def_2; - Kokkos::View v_m_2("v_m_2", 0); + Kokkos::View> + v_um_def_1; + Kokkos::View> + v_um_1(reinterpret_cast(-1), 0); + Kokkos::View v_m_def_1; + Kokkos::View v_m_1("v_m_1", 0); + + Kokkos::View> + v_um_def_2; + Kokkos::View> + v_um_2(reinterpret_cast(-1), 0); + Kokkos::View v_m_def_2; + Kokkos::View v_m_2("v_m_2", 0); Kokkos::deep_copy(v_um_def_1, v_um_def_2); Kokkos::deep_copy(v_um_def_1, v_um_2); diff --git a/lib/kokkos/core/unit_test/TestViewIsAssignable.hpp b/lib/kokkos/core/unit_test/TestViewIsAssignable.hpp new file mode 100644 index 0000000000..fcf9f75f37 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestViewIsAssignable.hpp @@ -0,0 +1,145 @@ +#include + +namespace Test { +namespace Impl { +template +struct TestAssignability { + using mapping_type = + Kokkos::Impl::ViewMapping; + + template + static void try_assign( + ViewTypeDst& dst, ViewTypeSrc& src, + typename std::enable_if::type* = nullptr) { + dst = src; + } + + template + static void try_assign( + ViewTypeDst&, ViewTypeSrc&, + typename std::enable_if::type* = nullptr) { + Kokkos::Impl::throw_runtime_exception( + "TestAssignability::try_assign: Unexpected call path"); + } + + template + static void test(bool always, bool sometimes, Dimensions... dims) { + ViewTypeDst dst; + ViewTypeSrc src("SRC", dims...); + + bool is_always_assignable = + Kokkos::is_always_assignable::value; + bool is_assignable = Kokkos::is_assignable(dst, src); + + // Print out if there is an error with typeid so you can just filter the + // output with c++filt -t to see which assignment causes the error. + if (is_always_assignable != always || is_assignable != sometimes) + printf( + "is_always_assignable: %i (%i), is_assignable: %i (%i) [ %s ] to [ " + "%s ]\n", + is_always_assignable ? 1 : 0, always ? 1 : 0, is_assignable ? 1 : 0, + sometimes ? 1 : 0, typeid(ViewTypeSrc).name(), + typeid(ViewTypeDst).name()); + if (sometimes) { + ASSERT_NO_THROW(try_assign(dst, src)); + } + ASSERT_EQ(always, is_always_assignable); + ASSERT_EQ(sometimes, is_assignable); + } +}; + +} // namespace Impl + +TEST(TEST_CATEGORY, view_is_assignable) { + using namespace Kokkos; + using h_exec = typename DefaultHostExecutionSpace::memory_space; + using d_exec = typename TEST_EXECSPACE::memory_space; + using left = LayoutLeft; + using right = LayoutRight; + using stride = LayoutStride; + // Static/Dynamic Extents + Impl::TestAssignability, + View>::test(true, true, 10); + Impl::TestAssignability, + View>::test(false, true, 10); + Impl::TestAssignability, + View>::test(false, false, 10); + Impl::TestAssignability, + View>::test(true, true); + Impl::TestAssignability, + View>::test(true, true); + Impl::TestAssignability, + View>::test(false, false); + Impl::TestAssignability, + View>::test(true, true, 10, 10); + Impl::TestAssignability, + View>::test(false, true, 10, 10); + Impl::TestAssignability, + View>::test(false, false, 10, + 10); + Impl::TestAssignability, + View>::test(true, true, 10); + Impl::TestAssignability, + View>::test(true, true, 10); + Impl::TestAssignability, + View>::test(false, false, + 10); + + // Mismatch value_type + Impl::TestAssignability, + View>::test(false, false, 10); + + // Layout assignment + Impl::TestAssignability, + View>::test(true, true, 10); + + // This could be made possible (due to the degenerate nature of the views) but + // we do not allow this yet + // TestAssignability,View>::test(false,true,10,1); + Impl::TestAssignability, + View>::test(false, false, 10, + 2); + Impl::TestAssignability, + View>::test(true, true, 10, 2); + Impl::TestAssignability, + View>::test(true, true, 10, 2); + + // Space Assignment + bool expected = Kokkos::Impl::MemorySpaceAccess::assignable; + Impl::TestAssignability, + View>::test(expected, expected, + 10); + expected = Kokkos::Impl::MemorySpaceAccess::assignable; + Impl::TestAssignability, + View>::test(expected, expected, + 10); + + // reference type and const-qualified types + using SomeViewType = View; +#if defined(KOKKOS_ENABLE_CXX17) + static_assert(is_always_assignable_v); + static_assert(is_always_assignable_v); + static_assert(is_always_assignable_v); + static_assert(is_always_assignable_v); + static_assert(is_always_assignable_v); + static_assert(is_always_assignable_v); + static_assert(is_always_assignable_v); + static_assert(is_always_assignable_v); +#else + static_assert(is_always_assignable::value, ""); + static_assert(is_always_assignable::value, ""); + static_assert(is_always_assignable::value, + ""); + static_assert(is_always_assignable::value, + ""); + static_assert(is_always_assignable::value, ""); + static_assert(is_always_assignable::value, ""); + static_assert(is_always_assignable::value, + ""); + static_assert(is_always_assignable::value, + ""); +#endif +} +} // namespace Test diff --git a/lib/kokkos/core/unit_test/TestViewLayoutStrideAssignment.hpp b/lib/kokkos/core/unit_test/TestViewLayoutStrideAssignment.hpp index 5e373dbbc9..583d135f35 100644 --- a/lib/kokkos/core/unit_test/TestViewLayoutStrideAssignment.hpp +++ b/lib/kokkos/core/unit_test/TestViewLayoutStrideAssignment.hpp @@ -56,7 +56,7 @@ namespace Test { TEST(TEST_CATEGORY, view_layoutstride_left_to_layoutleft_assignment) { typedef TEST_EXECSPACE exec_space; - auto t = time(0); + auto t = time(nullptr); srand(t); // Use current time as seed for random generator printf("view_layoutstride_left_to_layoutleft_assignment: srand(%lu)\n", size_t(t)); @@ -338,7 +338,7 @@ TEST(TEST_CATEGORY, view_layoutstride_left_to_layoutleft_assignment) { TEST(TEST_CATEGORY, view_layoutstride_right_to_layoutright_assignment) { typedef TEST_EXECSPACE exec_space; - auto t = time(0); + auto t = time(nullptr); srand(t); // Use current time as seed for random generator printf("view_layoutstride_right_to_layoutright_assignment: srand(%lu)\n", size_t(t)); @@ -620,7 +620,7 @@ TEST(TEST_CATEGORY, view_layoutstride_right_to_layoutright_assignment) { TEST(TEST_CATEGORY_DEATH, view_layoutstride_right_to_layoutleft_assignment) { typedef TEST_EXECSPACE exec_space; - auto t = time(0); + auto t = time(nullptr); srand(t); // Use current time as seed for random generator printf("view_layoutstride_right_to_layoutleft_assignment: srand(%lu)\n", size_t(t)); @@ -771,7 +771,7 @@ TEST(TEST_CATEGORY_DEATH, view_layoutstride_right_to_layoutleft_assignment) { TEST(TEST_CATEGORY_DEATH, view_layoutstride_left_to_layoutright_assignment) { typedef TEST_EXECSPACE exec_space; - auto t = time(0); + auto t = time(nullptr); srand(t); // Use current time as seed for random generator printf("view_layoutstride_left_to_layoutright_assignment: srand(%lu)\n", size_t(t)); diff --git a/lib/kokkos/core/unit_test/TestViewLayoutTiled.hpp b/lib/kokkos/core/unit_test/TestViewLayoutTiled.hpp index 2526a3e7e3..75eef2d69e 100644 --- a/lib/kokkos/core/unit_test/TestViewLayoutTiled.hpp +++ b/lib/kokkos/core/unit_test/TestViewLayoutTiled.hpp @@ -112,9 +112,10 @@ struct TestViewLayoutTiled { Kokkos::Iterate::Right, Kokkos::Iterate::Right, T0, T1, T2, T3> LayoutRR_4D_2x4x4x2; +#if !defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) + static void test_view_layout_tiled_2d(const int, const int) { +#else static void test_view_layout_tiled_2d(const int N0, const int N1) { -#if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) const int FT = T0 * T1; const int NT0 = int(std::ceil(N0 / T0)); @@ -382,15 +383,14 @@ struct TestViewLayoutTiled { ASSERT_EQ(counter_subview, long(0)); ASSERT_EQ(counter_inc, long(0)); } // end scope -#endif #endif } // end test_view_layout_tiled_2d +#if !defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) + static void test_view_layout_tiled_3d(const int, const int, const int) { +#else static void test_view_layout_tiled_3d(const int N0, const int N1, const int N2) { -#if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) - const int FT = T0 * T1 * T2; const int NT0 = int(std::ceil(N0 / T0)); @@ -680,14 +680,15 @@ struct TestViewLayoutTiled { ASSERT_EQ(counter_subview, long(0)); ASSERT_EQ(counter_inc, long(0)); } // end scope -#endif #endif } // end test_view_layout_tiled_3d +#if !defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) + static void test_view_layout_tiled_4d(const int, const int, const int, + const int){ +#else static void test_view_layout_tiled_4d(const int N0, const int N1, const int N2, const int N3) { -#if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) const int FT = T0 * T1 * T2 * T3; const int NT0 = int(std::ceil(N0 / T0)); @@ -1027,7 +1028,6 @@ struct TestViewLayoutTiled { ASSERT_EQ(counter_subview, long(0)); ASSERT_EQ(counter_inc, long(0)); } // end scope -#endif #endif } // end test_view_layout_tiled_4d diff --git a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp index 5e27cc5e51..7bd6353c2b 100644 --- a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp +++ b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp @@ -77,7 +77,9 @@ void test_view_mapping() { typedef Kokkos::Impl::ViewDimension<0, 0, 0, 0, 0, 0, 0, 0> dim_s0_s0_s0_s0_s0_s0_s0_s0; - // Fully static dimensions should not be larger than an int. +// Fully static dimensions should not be larger than an int. +#ifndef _WIN32 // For some reason on Windows the first test here fails with + // size being 7 bytes on windows??? ASSERT_LE(sizeof(dim_0), sizeof(int)); ASSERT_LE(sizeof(dim_s2), sizeof(int)); ASSERT_LE(sizeof(dim_s2_s3), sizeof(int)); @@ -98,7 +100,7 @@ void test_view_mapping() { ASSERT_EQ(sizeof(dim_s0_s0_s0_s0_s0_s0), 6 * sizeof(unsigned)); ASSERT_LE(sizeof(dim_s0_s0_s0_s0_s0_s0_s0), 8 * sizeof(unsigned)); ASSERT_EQ(sizeof(dim_s0_s0_s0_s0_s0_s0_s0_s0), 8 * sizeof(unsigned)); - +#endif static_assert(int(dim_0::rank) == int(0), ""); static_assert(int(dim_0::rank_dynamic) == int(0), ""); static_assert(int(dim_0::ArgN0) == 1, ""); @@ -900,7 +902,7 @@ void test_view_mapping() { ASSERT_TRUE(offset.span_is_contiguous()); Kokkos::Impl::ViewMapping v( - Kokkos::Impl::ViewCtorProp((int*)0), stride); + Kokkos::Impl::ViewCtorProp(nullptr), stride); } { @@ -1076,17 +1078,20 @@ void test_view_mapping() { typedef typename Kokkos::Impl::HostMirror::Space::execution_space host_exec_space; - Kokkos::parallel_for( - Kokkos::RangePolicy(0, 10), KOKKOS_LAMBDA(int) { - // 'a' is captured by copy, and the capture mechanism converts 'a' to + int errors = 0; + Kokkos::parallel_reduce( + Kokkos::RangePolicy(0, 10), + KOKKOS_LAMBDA(int, int& e) { // an unmanaged copy. When the parallel dispatch accepts a move for // the lambda, this count should become 1. - ASSERT_EQ(a.use_count(), 2); + if (a.use_count() != 2) ++e; V x = a; - ASSERT_EQ(a.use_count(), 2); - ASSERT_EQ(x.use_count(), 2); - }); + if (a.use_count() != 2) ++e; + if (x.use_count() != 2) ++e; + }, + errors); + ASSERT_EQ(errors, 0); #endif // #if !defined( KOKKOS_ENABLE_CUDA_LAMBDA ) } } @@ -1106,7 +1111,7 @@ struct TestViewMapOperator { #endif KOKKOS_INLINE_FUNCTION - void test_left(size_t i0, long& error_count) const { + void test_left(size_t i0, int64_t& error_count) const { #ifdef KOKKOS_ENABLE_DEPPRECATED_CODE typename ViewType::value_type* const base_ptr = &v(0, 0, 0, 0, 0, 0, 0, 0); #else @@ -1121,7 +1126,7 @@ struct TestViewMapOperator { const size_t n6 = v.extent(6); const size_t n7 = v.extent(7); - long offset = 0; + int64_t offset = 0; for (size_t i7 = 0; i7 < n7; ++i7) for (size_t i6 = 0; i6 < n6; ++i6) @@ -1131,9 +1136,10 @@ struct TestViewMapOperator { for (size_t i2 = 0; i2 < n2; ++i2) for (size_t i1 = 0; i1 < n1; ++i1) { #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const long d = &v(i0, i1, i2, i3, i4, i5, i6, i7) - base_ptr; + const int64_t d = + &v(i0, i1, i2, i3, i4, i5, i6, i7) - base_ptr; #else - const long d = + const int64_t d = &v.access(i0, i1, i2, i3, i4, i5, i6, i7) - base_ptr; #endif if (d < offset) ++error_count; @@ -1144,7 +1150,7 @@ struct TestViewMapOperator { } KOKKOS_INLINE_FUNCTION - void test_right(size_t i0, long& error_count) const { + void test_right(size_t i0, int64_t& error_count) const { #ifdef KOKKOS_ENABLE_DEPRECATED_CODE typename ViewType::value_type* const base_ptr = &v(0, 0, 0, 0, 0, 0, 0, 0); #else @@ -1159,7 +1165,7 @@ struct TestViewMapOperator { const size_t n6 = v.extent(6); const size_t n7 = v.extent(7); - long offset = 0; + int64_t offset = 0; for (size_t i1 = 0; i1 < n1; ++i1) for (size_t i2 = 0; i2 < n2; ++i2) @@ -1169,9 +1175,10 @@ struct TestViewMapOperator { for (size_t i6 = 0; i6 < n6; ++i6) for (size_t i7 = 0; i7 < n7; ++i7) { #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const long d = &v(i0, i1, i2, i3, i4, i5, i6, i7) - base_ptr; + const int64_t d = + &v(i0, i1, i2, i3, i4, i5, i6, i7) - base_ptr; #else - const long d = + const int64_t d = &v.access(i0, i1, i2, i3, i4, i5, i6, i7) - base_ptr; #endif if (d < offset) ++error_count; @@ -1182,7 +1189,7 @@ struct TestViewMapOperator { } KOKKOS_INLINE_FUNCTION - void operator()(size_t i, long& error_count) const { + void operator()(size_t i, int64_t& error_count) const { if (std::is_same::value) { test_left(i, error_count); @@ -1245,7 +1252,7 @@ struct TestViewMapOperator { v.extent(4) * v.extent(5) * v.extent(6) * v.extent(7), v.span()); - long error_count; + int64_t error_count; Kokkos::RangePolicy range(0, v.extent(0)); Kokkos::parallel_reduce(range, *this, error_count); diff --git a/lib/kokkos/core/unit_test/TestView_64bit.hpp b/lib/kokkos/core/unit_test/TestView_64bit.hpp index 0b7b9d425a..7dc47ccb0f 100644 --- a/lib/kokkos/core/unit_test/TestView_64bit.hpp +++ b/lib/kokkos/core/unit_test/TestView_64bit.hpp @@ -55,7 +55,7 @@ void test_64bit() { Kokkos::parallel_reduce( Kokkos::RangePolicy>(0, N), - KOKKOS_LAMBDA(const int64_t& i, int64_t& lsum) { lsum += 1; }, sum); + KOKKOS_LAMBDA(const int64_t& /*i*/, int64_t& lsum) { lsum += 1; }, sum); ASSERT_EQ(N, sum); } { diff --git a/lib/kokkos/core/unit_test/UnitTestConfig.make b/lib/kokkos/core/unit_test/UnitTestConfig.make index 97f4af5a8b..5c93bf69fb 100644 --- a/lib/kokkos/core/unit_test/UnitTestConfig.make +++ b/lib/kokkos/core/unit_test/UnitTestConfig.make @@ -8,7 +8,7 @@ KOKKOS_ARCH_OPTIONS="None AMDAVX ARMv80 ARMv81 ARMv8-ThunderX \ Maxwell Maxwell50 Maxwell52 Maxwell53 Pascal60 Pascal61" #KOKKOS_ARCH_OPTIONS="AMDAVX" -KOKKOS_DEVICE_OPTIONS="Cuda ROCm OpenMP Pthread Serial Qthreads" +KOKKOS_DEVICE_OPTIONS="Cuda ROCm OpenMP Pthread Serial" #KOKKOS_DEVICE_OPTIONS="Cuda" # Configure paths to enable environment query in Makefile.kokkos to work diff --git a/lib/kokkos/core/unit_test/config/cmaketest/CMakeLists.txt b/lib/kokkos/core/unit_test/config/cmaketest/CMakeLists.txt index 72fef0a3e8..5d59017394 100644 --- a/lib/kokkos/core/unit_test/config/cmaketest/CMakeLists.txt +++ b/lib/kokkos/core/unit_test/config/cmaketest/CMakeLists.txt @@ -56,20 +56,20 @@ foreach(KOKKOS_HOST_ARCH ${KOKKOS_HOST_ARCH_LIST}) set(NEWCONFH ${PREFIX}${KOKKOS_CONFIG_HEADER}) file(RENAME ${KOKKOS_CMAKEFILE} ${NEWCMAKE}) file(RENAME ${KOKKOS_CONFIG_HEADER} ${NEWCONFH}) - - add_test(NAME ${NEWCMAKE}-test + + add_test(NAME ${NEWCMAKE}-test COMMAND ${KOKKOS_TESTDIR}/testmake.sh ${NEWCMAKE} ${KOKKOS_HOST_ARCH} ${KOKKOS_DEV} WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} ) - set_tests_properties(${NEWCMAKE}-test + set_tests_properties(${NEWCMAKE}-test PROPERTIES PASS_REGULAR_EXPRESSION Passed TIMEOUT 15 ) - add_test(NAME ${NEWCONFH}-test - COMMAND ${KOKKOS_TESTDIR}/diffconfig.sh ${NEWCONFH} + add_test(NAME ${NEWCONFH}-test + COMMAND ${KOKKOS_TESTDIR}/diffconfig.sh ${NEWCONFH} WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} ) - set_tests_properties(${NEWCONFH}-test + set_tests_properties(${NEWCONFH}-test PROPERTIES PASS_REGULAR_EXPRESSION Passed TIMEOUT 15 ) diff --git a/lib/kokkos/core/unit_test/config/results/AMDAVX_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/AMDAVX_Qthreads_KokkosCore_config.h deleted file mode 100644 index fb5d214630..0000000000 --- a/lib/kokkos/core/unit_test/config/results/AMDAVX_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,17 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:11 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ -#define KOKKOS_ARCH_AVX 1 diff --git a/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Qthreads_KokkosCore_config.h deleted file mode 100644 index 3865bc4a9a..0000000000 --- a/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,18 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:20 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ -#define KOKKOS_ARCH_ARMV80 1 -#define KOKKOS_ARCH_ARMV8_THUNDERX 1 diff --git a/lib/kokkos/core/unit_test/config/results/ARMv80_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv80_Qthreads_KokkosCore_config.h deleted file mode 100644 index 7259a9e964..0000000000 --- a/lib/kokkos/core/unit_test/config/results/ARMv80_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,17 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:14 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ -#define KOKKOS_ARCH_ARMV80 1 diff --git a/lib/kokkos/core/unit_test/config/results/ARMv81_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv81_Qthreads_KokkosCore_config.h deleted file mode 100644 index e9fc71ad9b..0000000000 --- a/lib/kokkos/core/unit_test/config/results/ARMv81_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,17 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:17 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ -#define KOKKOS_ARCH_ARMV81 1 diff --git a/lib/kokkos/core/unit_test/config/results/BDW_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/BDW_Qthreads_KokkosCore_config.h deleted file mode 100644 index e879e7e1fe..0000000000 --- a/lib/kokkos/core/unit_test/config/results/BDW_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,23 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:39 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -#ifndef __CUDA_ARCH__ -#define KOKKOS_ENABLE_TM -#endif -#ifndef __CUDA_ARCH__ -#define KOKKOS_USE_ISA_X86_64 -#endif -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ -#define KOKKOS_ARCH_AVX2 1 diff --git a/lib/kokkos/core/unit_test/config/results/BGQ_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/BGQ_Qthreads_KokkosCore_config.h deleted file mode 100644 index 60c7ddcdb5..0000000000 --- a/lib/kokkos/core/unit_test/config/results/BGQ_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,16 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Tue Sep 26 15:19:44 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ diff --git a/lib/kokkos/core/unit_test/config/results/HSW_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/HSW_Qthreads_KokkosCore_config.h deleted file mode 100644 index 253dc35bdf..0000000000 --- a/lib/kokkos/core/unit_test/config/results/HSW_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,20 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:36 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -#ifndef __CUDA_ARCH__ -#define KOKKOS_USE_ISA_X86_64 -#endif -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ -#define KOKKOS_ARCH_AVX2 1 diff --git a/lib/kokkos/core/unit_test/config/results/KNC_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/KNC_Qthreads_KokkosCore_config.h deleted file mode 100644 index 5f95a83c27..0000000000 --- a/lib/kokkos/core/unit_test/config/results/KNC_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,20 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:45 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -#ifndef __CUDA_ARCH__ -#define KOKKOS_USE_ISA_KNC -#endif -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ -#define KOKKOS_ARCH_KNC 1 diff --git a/lib/kokkos/core/unit_test/config/results/KNL_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/KNL_Qthreads_KokkosCore_config.h deleted file mode 100644 index 6d179d82f8..0000000000 --- a/lib/kokkos/core/unit_test/config/results/KNL_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,20 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:48 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -#ifndef __CUDA_ARCH__ -#define KOKKOS_USE_ISA_X86_64 -#endif -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ -#define KOKKOS_ARCH_AVX512MIC 1 diff --git a/lib/kokkos/core/unit_test/config/results/Kepler30_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler30_Qthreads_KokkosCore_config.h deleted file mode 100644 index 410ba5ea15..0000000000 --- a/lib/kokkos/core/unit_test/config/results/Kepler30_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,16 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:50 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ diff --git a/lib/kokkos/core/unit_test/config/results/Kepler32_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler32_Qthreads_KokkosCore_config.h deleted file mode 100644 index f42d0cc5f2..0000000000 --- a/lib/kokkos/core/unit_test/config/results/Kepler32_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,16 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:53 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ diff --git a/lib/kokkos/core/unit_test/config/results/Kepler35_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler35_Qthreads_KokkosCore_config.h deleted file mode 100644 index 429f5e9e28..0000000000 --- a/lib/kokkos/core/unit_test/config/results/Kepler35_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,16 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:55 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ diff --git a/lib/kokkos/core/unit_test/config/results/Kepler37_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler37_Qthreads_KokkosCore_config.h deleted file mode 100644 index 2b8a7f8183..0000000000 --- a/lib/kokkos/core/unit_test/config/results/Kepler37_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,16 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:59 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ diff --git a/lib/kokkos/core/unit_test/config/results/Kepler_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler_Qthreads_KokkosCore_config.h deleted file mode 100644 index 021d18c002..0000000000 --- a/lib/kokkos/core/unit_test/config/results/Kepler_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,16 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Tue Sep 26 15:19:51 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell50_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell50_Qthreads_KokkosCore_config.h deleted file mode 100644 index be1353365c..0000000000 --- a/lib/kokkos/core/unit_test/config/results/Maxwell50_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,16 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:23:02 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell52_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell52_Qthreads_KokkosCore_config.h deleted file mode 100644 index 58a043c6a3..0000000000 --- a/lib/kokkos/core/unit_test/config/results/Maxwell52_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,16 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:23:05 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell53_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell53_Qthreads_KokkosCore_config.h deleted file mode 100644 index 96fdbef3dc..0000000000 --- a/lib/kokkos/core/unit_test/config/results/Maxwell53_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,16 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:23:08 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell_Qthreads_KokkosCore_config.h deleted file mode 100644 index a7f1fd3803..0000000000 --- a/lib/kokkos/core/unit_test/config/results/Maxwell_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,16 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Tue Sep 26 15:20:01 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ diff --git a/lib/kokkos/core/unit_test/config/results/None_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/None_Qthreads_KokkosCore_config.h deleted file mode 100644 index 6bd8addd97..0000000000 --- a/lib/kokkos/core/unit_test/config/results/None_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,16 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Tue Sep 26 15:19:23 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ diff --git a/lib/kokkos/core/unit_test/config/results/Pascal60_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Pascal60_Qthreads_KokkosCore_config.h deleted file mode 100644 index c5a2d1d707..0000000000 --- a/lib/kokkos/core/unit_test/config/results/Pascal60_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,16 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:23:10 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ diff --git a/lib/kokkos/core/unit_test/config/results/Pascal61_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Pascal61_Qthreads_KokkosCore_config.h deleted file mode 100644 index 958aac11da..0000000000 --- a/lib/kokkos/core/unit_test/config/results/Pascal61_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,16 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:23:13 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ diff --git a/lib/kokkos/core/unit_test/config/results/Power7_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power7_Qthreads_KokkosCore_config.h deleted file mode 100644 index dffa8a3f58..0000000000 --- a/lib/kokkos/core/unit_test/config/results/Power7_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,20 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:22 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -#ifndef __CUDA_ARCH__ -#define KOKKOS_USE_ISA_POWERPCBE -#endif -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ -#define KOKKOS_ARCH_POWER7 1 diff --git a/lib/kokkos/core/unit_test/config/results/Power8_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power8_Qthreads_KokkosCore_config.h deleted file mode 100644 index 9da90f4f7e..0000000000 --- a/lib/kokkos/core/unit_test/config/results/Power8_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,20 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:25 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -#ifndef __CUDA_ARCH__ -#define KOKKOS_USE_ISA_POWERPCLE -#endif -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ -#define KOKKOS_ARCH_POWER8 1 diff --git a/lib/kokkos/core/unit_test/config/results/Power9_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power9_Qthreads_KokkosCore_config.h deleted file mode 100644 index 5c5be2ed3c..0000000000 --- a/lib/kokkos/core/unit_test/config/results/Power9_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,20 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:28 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -#ifndef __CUDA_ARCH__ -#define KOKKOS_USE_ISA_POWERPCLE -#endif -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ -#define KOKKOS_ARCH_POWER9 1 diff --git a/lib/kokkos/core/unit_test/config/results/SKX_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/SKX_Qthreads_KokkosCore_config.h deleted file mode 100644 index 2e4b1d61ef..0000000000 --- a/lib/kokkos/core/unit_test/config/results/SKX_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,23 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:42 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -#ifndef __CUDA_ARCH__ -#define KOKKOS_ENABLE_TM -#endif -#ifndef __CUDA_ARCH__ -#define KOKKOS_USE_ISA_X86_64 -#endif -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ -#define KOKKOS_ARCH_AVX512XEON 1 diff --git a/lib/kokkos/core/unit_test/config/results/SNB_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/SNB_Qthreads_KokkosCore_config.h deleted file mode 100644 index 2f0216f9c4..0000000000 --- a/lib/kokkos/core/unit_test/config/results/SNB_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,20 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:34 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -#ifndef __CUDA_ARCH__ -#define KOKKOS_USE_ISA_X86_64 -#endif -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ -#define KOKKOS_ARCH_AVX 1 diff --git a/lib/kokkos/core/unit_test/config/results/WSM_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/WSM_Qthreads_KokkosCore_config.h deleted file mode 100644 index d4a78790e3..0000000000 --- a/lib/kokkos/core/unit_test/config/results/WSM_Qthreads_KokkosCore_config.h +++ /dev/null @@ -1,20 +0,0 @@ -/* --------------------------------------------- -Makefile constructed configuration: -Fri Sep 22 17:22:31 MDT 2017 -----------------------------------------------*/ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif -/* Execution Spaces */ -#define KOKKOS_HAVE_QTHREADS 1 -#ifndef __CUDA_ARCH__ -#define KOKKOS_USE_ISA_X86_64 -#endif -/* General Settings */ -#define KOKKOS_HAVE_CXX11 1 -#define KOKKOS_ENABLE_PROFILING -/* Optimization Settings */ -/* Cuda Settings */ -#define KOKKOS_ARCH_SSE42 1 diff --git a/lib/kokkos/containers/unit_tests/cuda/TestCuda_BitSet.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Concepts.cpp similarity index 98% rename from lib/kokkos/containers/unit_tests/cuda/TestCuda_BitSet.cpp rename to lib/kokkos/core/unit_test/cuda/TestCuda_Concepts.cpp index 5306ab3883..31b36cbd8a 100644 --- a/lib/kokkos/containers/unit_tests/cuda/TestCuda_BitSet.cpp +++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Concepts.cpp @@ -1,4 +1,3 @@ - /* //@HEADER // ************************************************************************ @@ -44,4 +43,4 @@ */ #include -#include +#include diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_DeepCopyAlignment.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_DeepCopyAlignment.cpp index 16793abe08..e8ce7381b4 100644 --- a/lib/kokkos/core/unit_test/cuda/TestCuda_DeepCopyAlignment.cpp +++ b/lib/kokkos/core/unit_test/cuda/TestCuda_DeepCopyAlignment.cpp @@ -43,6 +43,4 @@ */ #include -#if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) #include -#endif diff --git a/lib/kokkos/containers/unit_tests/cuda/TestCuda_OffsetView.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_RangePolicyRequire.cpp similarity index 98% rename from lib/kokkos/containers/unit_tests/cuda/TestCuda_OffsetView.cpp rename to lib/kokkos/core/unit_test/cuda/TestCuda_RangePolicyRequire.cpp index b2e851d099..1317705399 100644 --- a/lib/kokkos/containers/unit_tests/cuda/TestCuda_OffsetView.cpp +++ b/lib/kokkos/core/unit_test/cuda/TestCuda_RangePolicyRequire.cpp @@ -44,4 +44,4 @@ */ #include -#include +#include diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp index 800d589e94..d68ffb0865 100644 --- a/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp +++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp @@ -280,73 +280,6 @@ TEST(cuda, uvm) { } } -/* Removing UVM Allocs Test due to added time to complete overall unit test - * The issue verified with this unit test appears to no longer be an - * problem. Refer to github issue 1880 for more details - * -TEST( cuda, uvm_num_allocs ) -{ - // The max number of UVM allocations allowed is 65536. - #define MAX_NUM_ALLOCS 65536 - - if ( Kokkos::CudaUVMSpace::available() ) { - struct TestMaxUVMAllocs { - - using view_type = Kokkos::View< double*, Kokkos::CudaUVMSpace >; - using view_of_view_type = Kokkos::View< view_type[ MAX_NUM_ALLOCS ] - , Kokkos::CudaUVMSpace >; - - TestMaxUVMAllocs() : view_allocs_test( "view_allocs_test" ) - { - for ( auto i = 0; i < MAX_NUM_ALLOCS; ++i ) { - - // Kokkos will throw a runtime exception if an attempt is made to - // allocate more than the maximum number of uvm allocations. - - // In this test, the max num of allocs occurs when i = MAX_NUM_ALLOCS -- 1 - // since the 'outer' view counts as one UVM allocation, leaving - // 65535 possible UVM allocations, that is 'i in [0, 65535)'. - - // The test will catch the exception thrown in this case and continue. - - if ( i == ( MAX_NUM_ALLOCS - 1 ) ) { - EXPECT_ANY_THROW( { view_allocs_test( i ) = view_type( "inner_view", -1 ); } ); - } - else { - if ( i < MAX_NUM_ALLOCS - 1000 ) { - EXPECT_NO_THROW( { view_allocs_test( i ) = view_type( -"inner_view", 1 ); } ); } else { // This might or might not throw depending on -compilation options. try { view_allocs_test( i ) = view_type( "inner_view", 1 ); - } - catch ( ... ) {} - } - } - - } // End allocation for loop. - - for ( auto i = 0; i < MAX_NUM_ALLOCS - 1; ++i ) { - - view_allocs_test( i ) = view_type(); - - } // End deallocation for loop. - - view_allocs_test = view_of_view_type(); // Deallocate the view of views. - } - - // Member. - view_of_view_type view_allocs_test; - }; - - // Trigger the test via the TestMaxUVMAllocs constructor. - TestMaxUVMAllocs(); - } - - #undef MAX_NUM_ALLOCS -} -*/ - template struct TestViewCudaAccessible { enum { N = 1000 }; diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Team.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Team.cpp index 93aae95bac..fe57437989 100644 --- a/lib/kokkos/core/unit_test/cuda/TestCuda_Team.cpp +++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Team.cpp @@ -79,26 +79,100 @@ TEST(TEST_CATEGORY, team_reduce) { Kokkos::Schedule >::test_reduce(1000); } -TEST(TEST_CATEGORY, team_broadcast) { - TestTeamBroadcast >::test_teambroadcast(0); - TestTeamBroadcast >::test_teambroadcast(0); - - TestTeamBroadcast >::test_teambroadcast(2); - TestTeamBroadcast >::test_teambroadcast(2); - - TestTeamBroadcast >::test_teambroadcast(16); - TestTeamBroadcast >::test_teambroadcast(16); - - TestTeamBroadcast >:: - test_teambroadcast(1000); - TestTeamBroadcast >:: - test_teambroadcast(1000); +TEST(TEST_CATEGORY, team_broadcast_long) { + TestTeamBroadcast, + long>::test_teambroadcast(0, 1); + TestTeamBroadcast, + long>::test_teambroadcast(0, 1); + + TestTeamBroadcast, + long>::test_teambroadcast(2, 1); + TestTeamBroadcast, + long>::test_teambroadcast(2, 1); + + TestTeamBroadcast, + long>::test_teambroadcast(16, 1); + TestTeamBroadcast, + long>::test_teambroadcast(16, 1); + + // TestTeamBroadcast, long + // >:: + // test_teambroadcast(1000, 1); + // TestTeamBroadcast, long + // >:: + // test_teambroadcast(1000, 1); +} + +TEST(TEST_CATEGORY, team_broadcast_char) { + TestTeamBroadcast, + unsigned char>::test_teambroadcast(0, 1); + TestTeamBroadcast, + unsigned char>::test_teambroadcast(0, 1); + + TestTeamBroadcast, + unsigned char>::test_teambroadcast(2, 1); + TestTeamBroadcast, + unsigned char>::test_teambroadcast(2, 1); + + TestTeamBroadcast, + unsigned char>::test_teambroadcast(16, 1); + TestTeamBroadcast, + unsigned char>::test_teambroadcast(16, 1); + + // TestTeamBroadcast, long + // >:: + // test_teambroadcast(1000, 1); + // TestTeamBroadcast, long + // >:: + // test_teambroadcast(1000, 1); +} + +TEST(TEST_CATEGORY, team_broadcast_float) { + TestTeamBroadcast, + float>::test_teambroadcast(0, 1.3); + TestTeamBroadcast, + float>::test_teambroadcast(0, 1.3); + + TestTeamBroadcast, + float>::test_teambroadcast(2, 1.3); + TestTeamBroadcast, + float>::test_teambroadcast(2, 1.3); + + TestTeamBroadcast, + float>::test_teambroadcast(16, 1.3); + TestTeamBroadcast, + float>::test_teambroadcast(16, 1.3); + + // TestTeamBroadcast, float + // >:: + // test_teambroadcast(1000, 1.3); + // TestTeamBroadcast, float + // >:: + // test_teambroadcast(1000, 1.3); +} + +TEST(TEST_CATEGORY, team_broadcast_double) { + TestTeamBroadcast, + double>::test_teambroadcast(0, 1.3); + TestTeamBroadcast, + double>::test_teambroadcast(0, 1.3); + + TestTeamBroadcast, + double>::test_teambroadcast(2, 1.3); + TestTeamBroadcast, + double>::test_teambroadcast(2, 1.3); + + TestTeamBroadcast, + double>::test_teambroadcast(16, 1.3); + TestTeamBroadcast, + double>::test_teambroadcast(16, 1.3); + + // TestTeamBroadcast, double + // >:: + // test_teambroadcast(1000, 1.3); + // TestTeamBroadcast, + // double >:: + // test_teambroadcast(1000, 1.3); } } // namespace Test diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratch.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratch.cpp index 858bf599b5..63291dbbb4 100644 --- a/lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratch.cpp +++ b/lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratch.cpp @@ -58,7 +58,6 @@ TEST(TEST_CATEGORY, team_scratch_request) { } #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) TEST(TEST_CATEGORY, team_lambda_shared_request) { TestLambdaSharedTeam >(); @@ -68,7 +67,6 @@ TEST(TEST_CATEGORY, team_lambda_shared_request) { TEST(TEST_CATEGORY, scratch_align) { TestScratchAlignment(); } #endif -#endif TEST(TEST_CATEGORY, shmem_size) { TestShmemSize(); } diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_e.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_e.cpp index a15bdbd8d3..754b90acac 100644 --- a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_e.cpp +++ b/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_e.cpp @@ -44,3 +44,4 @@ #include #include +#include diff --git a/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_d.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_d.cpp index 3502e1762f..ff87b7802c 100644 --- a/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_d.cpp +++ b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_d.cpp @@ -61,7 +61,7 @@ TEST(defaultdevicetype, malloc) { Kokkos::kokkos_free(data); int* data2 = (int*)Kokkos::kokkos_malloc(0); - ASSERT_TRUE(data2 == NULL); + ASSERT_TRUE(data2 == nullptr); Kokkos::kokkos_free(data2); } diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Category.hpp b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_Category.hpp similarity index 91% rename from lib/kokkos/core/unit_test/qthreads/TestQthreads_Category.hpp rename to lib/kokkos/core/unit_test/hip/TestHIPHostPinned_Category.hpp index fc0a088700..12c69926c7 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Category.hpp +++ b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_Category.hpp @@ -42,13 +42,12 @@ //@HEADER */ -#ifndef KOKKOS_TEST_QTHREADS_HPP -#define KOKKOS_TEST_QTHREADS_HPP +#ifndef KOKKOS_TEST_HIPHOSTPINNED_HPP +#define KOKKOS_TEST_HIPHOSTPINNED_HPP #include -#define TEST_CATEGORY qthreads -#define TEST_CATEGORY_DEATH qthreads_DeathTest -#define TEST_EXECSPACE Kokkos::Qthreads +#define TEST_CATEGORY hip_hostpinned +#define TEST_EXECSPACE Kokkos::Experimental::HIPHostPinnedSpace #endif diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c10.cpp b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_SharedAlloc.cpp similarity index 91% rename from lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c10.cpp rename to lib/kokkos/core/unit_test/hip/TestHIPHostPinned_SharedAlloc.cpp index e42c464020..7b2db4f8bc 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c10.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_SharedAlloc.cpp @@ -42,14 +42,13 @@ //@HEADER */ -#include +#include +#include namespace Test { -TEST_F(qthreads, view_subview_3d_from_5d_right) { -#if 0 - TestViewSubview::test_3d_subview_5d_right< Kokkos::Qthreads >(); -#endif +TEST(TEST_CATEGORY, impl_shared_alloc) { + test_shared_alloc(); } } // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_a.cpp b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_a.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_a.cpp rename to lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_a.cpp index 4339c1b5a0..53f0371b23 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_a.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_a.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_b.cpp b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_b.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_b.cpp rename to lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_b.cpp index bcbef94ab7..2e3685d610 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_b.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_b.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_c.cpp b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_c.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_c.cpp rename to lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_c.cpp index 21c9fd890c..079a244d43 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_c.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_c.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_d.cpp b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_d.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_d.cpp rename to lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_d.cpp index ef4bddc572..bc3843b2c1 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_d.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_d.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_e.cpp b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_e.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_e.cpp rename to lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_e.cpp index bba5916a5a..1c80e05fe0 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_ViewAPI_e.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewAPI_e.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/containers/unit_tests/cuda/TestCuda_DynamicView.cpp b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewCopy.cpp similarity index 96% rename from lib/kokkos/containers/unit_tests/cuda/TestCuda_DynamicView.cpp rename to lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewCopy.cpp index 9eccb05a25..59674ad22f 100644 --- a/lib/kokkos/containers/unit_tests/cuda/TestCuda_DynamicView.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewCopy.cpp @@ -1,4 +1,3 @@ - /* //@HEADER // ************************************************************************ @@ -43,5 +42,5 @@ //@HEADER */ -#include -#include +#include +#include diff --git a/lib/kokkos/containers/unit_tests/cuda/TestCuda_DynRankViewAPI_rank12345.cpp b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewMapping_a.cpp similarity index 96% rename from lib/kokkos/containers/unit_tests/cuda/TestCuda_DynRankViewAPI_rank12345.cpp rename to lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewMapping_a.cpp index 66d2d17e8b..f9b5608d1b 100644 --- a/lib/kokkos/containers/unit_tests/cuda/TestCuda_DynRankViewAPI_rank12345.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewMapping_a.cpp @@ -1,4 +1,3 @@ - /* //@HEADER // ************************************************************************ @@ -43,5 +42,5 @@ //@HEADER */ -#include -#include +#include +#include diff --git a/lib/kokkos/containers/unit_tests/cuda/TestCuda_DynRankViewAPI_generic.cpp b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewMapping_b.cpp similarity index 96% rename from lib/kokkos/containers/unit_tests/cuda/TestCuda_DynRankViewAPI_generic.cpp rename to lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewMapping_b.cpp index 609c8b41a5..bff68fc072 100644 --- a/lib/kokkos/containers/unit_tests/cuda/TestCuda_DynRankViewAPI_generic.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewMapping_b.cpp @@ -1,4 +1,3 @@ - /* //@HEADER // ************************************************************************ @@ -43,5 +42,5 @@ //@HEADER */ -#include -#include +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewMapping_subview.cpp new file mode 100644 index 0000000000..cfa9da5495 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIPHostPinned_ViewMapping_subview.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_complexdouble.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_complexdouble.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_complexdouble.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_complexdouble.cpp index 9c6589539a..644a825bfc 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_complexdouble.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_complexdouble.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_complexfloat.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_complexfloat.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_complexfloat.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_complexfloat.cpp index 1163da7285..f8aaed88cb 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_complexfloat.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_complexfloat.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_double.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_double.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_double.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_double.cpp index aee8ccde7f..9adeaa76ba 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_double.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_double.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_float.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_float.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_float.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_float.cpp index 0bfa8d43d6..ba7c6d9bc3 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_float.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_float.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_int.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_int.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_int.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_int.cpp index 8900daf81e..840f2dbd06 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_int.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_int.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_longint.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_longint.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_longint.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_longint.cpp index 9dcff92312..be30507663 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_longint.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_longint.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_longlongint.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_longlongint.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_longlongint.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_longlongint.cpp index 0f5a0b7df7..85f54dee14 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_longlongint.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_longlongint.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_unsignedint.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_unsignedint.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_unsignedint.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_unsignedint.cpp index eee44e84a3..d738b608c2 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_unsignedint.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_unsignedint.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_unsignedlongint.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_unsignedlongint.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_unsignedlongint.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_unsignedlongint.cpp index 9379a6efa8..ab25f5d142 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_AtomicOperations_unsignedlongint.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicOperations_unsignedlongint.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/containers/unit_tests/cuda/TestCuda_DualView.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicViews.cpp similarity index 96% rename from lib/kokkos/containers/unit_tests/cuda/TestCuda_DualView.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_AtomicViews.cpp index 5641966db4..0dae0cb9eb 100644 --- a/lib/kokkos/containers/unit_tests/cuda/TestCuda_DualView.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_AtomicViews.cpp @@ -43,5 +43,5 @@ //@HEADER */ -#include -#include +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Atomics.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Atomics.cpp new file mode 100644 index 0000000000..dda1388237 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Atomics.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Category.hpp b/lib/kokkos/core/unit_test/hip/TestHIP_Category.hpp new file mode 100644 index 0000000000..8cae165c33 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Category.hpp @@ -0,0 +1,53 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_TEST_HIP_HPP +#define KOKKOS_TEST_HIP_HPP + +#include + +#define TEST_CATEGORY hip +#define TEST_EXECSPACE Kokkos::Experimental::HIP + +#endif diff --git a/lib/kokkos/containers/unit_tests/cuda/TestCuda_Vector.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Complex.cpp similarity index 96% rename from lib/kokkos/containers/unit_tests/cuda/TestCuda_Vector.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_Complex.cpp index 408d0c76fc..f628fb834f 100644 --- a/lib/kokkos/containers/unit_tests/cuda/TestCuda_Vector.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Complex.cpp @@ -43,5 +43,5 @@ //@HEADER */ -#include -#include +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Concepts.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Concepts.cpp new file mode 100644 index 0000000000..bfdfda15db --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Concepts.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Crs.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Crs.cpp new file mode 100644 index 0000000000..b01b787743 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Crs.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_DeepCopyAlignment.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_DeepCopyAlignment.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQthreads_DeepCopyAlignment.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_DeepCopyAlignment.cpp index edfaa08d29..43f9d4b5c3 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_DeepCopyAlignment.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_DeepCopyAlignment.cpp @@ -42,5 +42,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/containers/unit_tests/cuda/TestCuda_ErrorReporter.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_FunctorAnalysis.cpp similarity index 96% rename from lib/kokkos/containers/unit_tests/cuda/TestCuda_ErrorReporter.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_FunctorAnalysis.cpp index 806a3c6ecc..f3ae5f47ca 100644 --- a/lib/kokkos/containers/unit_tests/cuda/TestCuda_ErrorReporter.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_FunctorAnalysis.cpp @@ -43,5 +43,5 @@ //@HEADER */ -#include -#include +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Init.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Init.cpp new file mode 100644 index 0000000000..16a73293b3 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Init.cpp @@ -0,0 +1,49 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_InterOp_Init.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_InterOp_Init.cpp new file mode 100644 index 0000000000..0dc279fc78 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_InterOp_Init.cpp @@ -0,0 +1,85 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +__global__ void offset(int* p) { + int idx = hipBlockIdx_x * hipBlockDim_x + hipThreadIdx_x; + if (idx < 100) { + p[idx] += idx; + } +} + +// Test whether allocations survive Kokkos initialize/finalize if done via Raw +// HIP. +TEST(hip, raw_hip_interop) { + int* p; + hipMalloc(&p, sizeof(int) * 100); + Kokkos::InitArguments arguments{-1, -1, -1, false}; + Kokkos::initialize(arguments); + + Kokkos::View> v(p, 100); + Kokkos::deep_copy(v, 5); + + Kokkos::finalize(); + + hipLaunchKernelGGL(offset, dim3(100), dim3(100), 0, 0, p); + HIP_SAFE_CALL(hipDeviceSynchronize()); + + int* h_p = new int[100]; + hipMemcpy(h_p, p, sizeof(int) * 100, hipMemcpyDefault); + HIP_SAFE_CALL(hipDeviceSynchronize()); + int64_t sum = 0; + int64_t sum_expect = 0; + for (int i = 0; i < 100; i++) { + sum += h_p[i]; + sum_expect += 5 + i; + } + + ASSERT_EQ(sum, sum_expect); +} +} // namespace Test diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_LocalDeepCopy.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_LocalDeepCopy.cpp new file mode 100644 index 0000000000..4fc7ca680b --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_LocalDeepCopy.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_a.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_MDRange_a.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_a.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_MDRange_a.cpp index 7067d841e3..6bf23f1b2c 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_a.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_MDRange_a.cpp @@ -43,5 +43,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_b.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_MDRange_b.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_b.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_MDRange_b.cpp index 1f4ba9c984..d820fa02c9 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_b.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_MDRange_b.cpp @@ -43,5 +43,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_c.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_MDRange_c.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_c.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_MDRange_c.cpp index 37b4671d05..5c70cf6c6c 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_c.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_MDRange_c.cpp @@ -43,5 +43,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_d.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_MDRange_d.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_d.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_MDRange_d.cpp index 2bd1fbbfd5..a18fc24d11 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_d.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_MDRange_d.cpp @@ -43,5 +43,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_e.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_MDRange_e.cpp similarity index 97% rename from lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_e.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_MDRange_e.cpp index 659dd23d7f..fe011213d3 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQqthreads_MDRange_e.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_MDRange_e.cpp @@ -43,5 +43,5 @@ //@HEADER */ -#include +#include #include diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_Vector.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_RangePolicy.cpp similarity index 96% rename from lib/kokkos/containers/unit_tests/hpx/TestHPX_Vector.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_RangePolicy.cpp index d42cef4b28..5c87418209 100644 --- a/lib/kokkos/containers/unit_tests/hpx/TestHPX_Vector.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_RangePolicy.cpp @@ -43,5 +43,5 @@ //@HEADER */ -#include -#include +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_RangePolicyRequire.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_RangePolicyRequire.cpp new file mode 100644 index 0000000000..6cf9a36f9f --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_RangePolicyRequire.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Reducers_a.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Reducers_a.cpp new file mode 100644 index 0000000000..ec9331d50c --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Reducers_a.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Reducers_b.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Reducers_b.cpp new file mode 100644 index 0000000000..c51c76ae2f --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Reducers_b.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Reducers_c.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Reducers_c.cpp new file mode 100644 index 0000000000..42c21390a2 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Reducers_c.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Reducers_d.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Reducers_d.cpp new file mode 100644 index 0000000000..6014405c37 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Reducers_d.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Reductions.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Reductions.cpp new file mode 100644 index 0000000000..8bf8cc63aa --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Reductions.cpp @@ -0,0 +1,47 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Scan.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Scan.cpp new file mode 100644 index 0000000000..8dc06c7060 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Scan.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_a.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_ScanUnit.cpp similarity index 56% rename from lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_a.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_ScanUnit.cpp index f3d3396520..ea38596883 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_a.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_ScanUnit.cpp @@ -1,3 +1,4 @@ + /* //@HEADER // ************************************************************************ @@ -42,74 +43,55 @@ //@HEADER */ -#include - -namespace Test { - -TEST_F(qthreads, view_subview_auto_1d_left) { -#if 0 - TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, Kokkos::Qthreads >(); -#endif -} - -TEST_F(qthreads, view_subview_auto_1d_right) { -#if 0 - TestViewSubview::test_auto_1d< Kokkos::LayoutRight, Kokkos::Qthreads >(); -#endif -} - -TEST_F(qthreads, view_subview_auto_1d_stride) { -#if 0 - TestViewSubview::test_auto_1d< Kokkos::LayoutStride, Kokkos::Qthreads >(); -#endif -} - -TEST_F(qthreads, view_subview_assign_strided) { -#if 0 - TestViewSubview::test_1d_strided_assignment< Kokkos::Qthreads >(); -#endif -} - -TEST_F(qthreads, view_subview_left_0) { -#if 0 - TestViewSubview::test_left_0< Kokkos::Qthreads >(); -#endif -} +#include +#include -TEST_F(qthreads, view_subview_left_1) { -#if 0 - TestViewSubview::test_left_1< Kokkos::Qthreads >(); -#endif -} +struct DummyFunctor { + using value_type = int; + void operator()(const int, value_type &, bool) const {} +}; -TEST_F(qthreads, view_subview_left_2) { -#if 0 - TestViewSubview::test_left_2< Kokkos::Qthreads >(); -#endif -} +template +__global__ void start_intra_block_scan() { + __shared__ DummyFunctor::value_type values[N]; + const int i = hipThreadIdx_y; + values[i] = i + 1; + __syncthreads(); -TEST_F(qthreads, view_subview_left_3) { -#if 0 - TestViewSubview::test_left_3< Kokkos::Qthreads >(); -#endif -} + DummyFunctor f; + Kokkos::Impl::hip_intra_block_reduce_scan(f, + values); -TEST_F(qthreads, view_subview_right_0) { -#if 0 - TestViewSubview::test_right_0< Kokkos::Qthreads >(); -#endif + __syncthreads(); + if (values[i] != ((i + 2) * (i + 1)) / 2) { + printf("Value for %d should be %d but is %d\n", i, ((i + 2) * (i + 1)) / 2, + values[i]); + Kokkos::abort("Test for intra_block_reduce_scan failed!"); + } } -TEST_F(qthreads, view_subview_right_1) { -#if 0 - TestViewSubview::test_right_1< Kokkos::Qthreads >(); -#endif +template +void test_intra_block_scan() { + dim3 grid(1, 1, 1); + dim3 block(1, N, 1); + hipLaunchKernelGGL(start_intra_block_scan, grid, block, 0, 0); } -TEST_F(qthreads, view_subview_right_3) { -#if 0 - TestViewSubview::test_right_3< Kokkos::Qthreads >(); -#endif +TEST(TEST_CATEGORY, scan_unit) { + if (std::is_same< + TEST_EXECSPACE, + typename Kokkos::Experimental::HIPSpace::execution_space>::value) { + test_intra_block_scan<1>(); + test_intra_block_scan<2>(); + test_intra_block_scan<4>(); + test_intra_block_scan<8>(); + test_intra_block_scan<16>(); + test_intra_block_scan<32>(); + test_intra_block_scan<64>(); + test_intra_block_scan<128>(); + test_intra_block_scan<256>(); + // FIXME_HIP block sizes larger than 256 give wrong results. + // test_intra_block_scan<512>(); + // test_intra_block_scan<1024>(); + } } - -} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c03.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SharedAlloc.cpp similarity index 90% rename from lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c03.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_SharedAlloc.cpp index 89b68ae42c..c66e01fe0a 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c03.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SharedAlloc.cpp @@ -42,14 +42,14 @@ //@HEADER */ -#include +#include +#include namespace Test { -TEST_F(qthreads, view_subview_1d_assign_randomaccess) { -#if 0 - TestViewSubview::test_1d_assign< Kokkos::Qthreads, Kokkos::MemoryTraits >(); -#endif +TEST(TEST_CATEGORY, impl_shared_alloc) { + test_shared_alloc(); } } // namespace Test diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Spaces.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Spaces.cpp new file mode 100644 index 0000000000..f13400d096 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Spaces.cpp @@ -0,0 +1,233 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +__global__ void test_abort() { Kokkos::abort("test_abort"); } + +__global__ void test_hip_spaces_int_value(int *ptr) { + if (*ptr == 42) { + *ptr = 2 * 42; + } +} + +TEST(hip, space_access) { + static_assert(Kokkos::Impl::MemorySpaceAccess::assignable, + ""); + + static_assert(Kokkos::Impl::MemorySpaceAccess< + Kokkos::HostSpace, + Kokkos::Experimental::HIPHostPinnedSpace>::assignable, + ""); + + static_assert( + !Kokkos::Impl::MemorySpaceAccess< + Kokkos::HostSpace, Kokkos::Experimental::HIPSpace>::assignable, + ""); + + static_assert( + !Kokkos::Impl::MemorySpaceAccess< + Kokkos::HostSpace, Kokkos::Experimental::HIPSpace>::accessible, + ""); + + //-------------------------------------- + + static_assert(Kokkos::Impl::MemorySpaceAccess< + Kokkos::Experimental::HIPSpace, + Kokkos::Experimental::HIPSpace>::assignable, + ""); + + static_assert(!Kokkos::Impl::MemorySpaceAccess< + Kokkos::Experimental::HIPSpace, + Kokkos::Experimental::HIPHostPinnedSpace>::assignable, + ""); + + static_assert(Kokkos::Impl::MemorySpaceAccess< + Kokkos::Experimental::HIPSpace, + Kokkos::Experimental::HIPHostPinnedSpace>::accessible, + ""); + + static_assert(!Kokkos::Impl::MemorySpaceAccess::assignable, + ""); + + static_assert(!Kokkos::Impl::MemorySpaceAccess::accessible, + ""); + + //-------------------------------------- + + static_assert(Kokkos::Impl::MemorySpaceAccess< + Kokkos::Experimental::HIPHostPinnedSpace, + Kokkos::Experimental::HIPHostPinnedSpace>::assignable, + ""); + + static_assert( + !Kokkos::Impl::MemorySpaceAccess::assignable, + ""); + + static_assert( + Kokkos::Impl::MemorySpaceAccess::accessible, + ""); + + static_assert(!Kokkos::Impl::MemorySpaceAccess< + Kokkos::Experimental::HIPHostPinnedSpace, + Kokkos::Experimental::HIPSpace>::assignable, + ""); + + static_assert(!Kokkos::Impl::MemorySpaceAccess< + Kokkos::Experimental::HIPHostPinnedSpace, + Kokkos::Experimental::HIPSpace>::accessible, + ""); + + //-------------------------------------- + + static_assert( + !Kokkos::Impl::SpaceAccessibility::accessible, + ""); + + static_assert(Kokkos::Impl::SpaceAccessibility< + Kokkos::Experimental::HIP, + Kokkos::Experimental::HIPSpace>::accessible, + ""); + + static_assert(Kokkos::Impl::SpaceAccessibility< + Kokkos::Experimental::HIP, + Kokkos::Experimental::HIPHostPinnedSpace>::accessible, + ""); + + static_assert( + !Kokkos::Impl::SpaceAccessibility< + Kokkos::HostSpace, Kokkos::Experimental::HIPSpace>::accessible, + ""); + + static_assert(Kokkos::Impl::SpaceAccessibility< + Kokkos::HostSpace, + Kokkos::Experimental::HIPHostPinnedSpace>::accessible, + ""); + + static_assert( + std::is_same< + Kokkos::Impl::HostMirror::Space, + Kokkos::HostSpace>::value, + ""); + + static_assert( + std::is_same::Space, + Kokkos::Experimental::HIPHostPinnedSpace>::value, + ""); + + static_assert(Kokkos::Impl::SpaceAccessibility< + Kokkos::Impl::HostMirror::Space, + Kokkos::HostSpace>::accessible, + ""); + + static_assert( + Kokkos::Impl::SpaceAccessibility< + Kokkos::Impl::HostMirror::Space, + Kokkos::HostSpace>::accessible, + ""); + + static_assert(Kokkos::Impl::SpaceAccessibility< + Kokkos::Impl::HostMirror< + Kokkos::Experimental::HIPHostPinnedSpace>::Space, + Kokkos::HostSpace>::accessible, + ""); +} + +template +struct TestViewHIPAccessible { + enum { N = 1000 }; + + using V = Kokkos::View; + + V m_base; + + struct TagInit {}; + struct TagTest {}; + + KOKKOS_INLINE_FUNCTION + void operator()(const TagInit &, const int i) const { m_base[i] = i + 1; } + + KOKKOS_INLINE_FUNCTION + void operator()(const TagTest &, const int i, long &error_count) const { + if (m_base[i] != i + 1) ++error_count; + } + + TestViewHIPAccessible() : m_base("base", N) {} + + static void run() { + TestViewHIPAccessible self; + Kokkos::parallel_for( + Kokkos::RangePolicy(0, N), + self); + typename MemSpace::execution_space().fence(); + + // Next access is a different execution space, must complete prior kernel. + long error_count = -1; + Kokkos::parallel_reduce(Kokkos::RangePolicy(0, N), self, + error_count); + EXPECT_EQ(error_count, 0); + } +}; + +TEST(hip, impl_view_accessible) { + TestViewHIPAccessible::run(); + + TestViewHIPAccessible::run(); + TestViewHIPAccessible::run(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_SubView_a.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_a.cpp new file mode 100644 index 0000000000..df7b474afd --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_a.cpp @@ -0,0 +1,102 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST(TEST_CATEGORY, view_subview_auto_1d_left) { + TestViewSubview::test_auto_1d(); +} + +TEST(TEST_CATEGORY, view_subview_auto_1d_right) { + TestViewSubview::test_auto_1d(); +} + +TEST(TEST_CATEGORY, view_subview_auto_1d_stride) { + TestViewSubview::test_auto_1d(); +} + +TEST(TEST_CATEGORY, view_subview_assign_strided) { + TestViewSubview::test_1d_strided_assignment(); +} + +TEST(TEST_CATEGORY, view_subview_left_0) { + TestViewSubview::test_left_0(); +} + +TEST(TEST_CATEGORY, view_subview_left_1) { + TestViewSubview::test_left_1(); +} + +TEST(TEST_CATEGORY, view_subview_left_2) { + TestViewSubview::test_left_2(); +} + +TEST(TEST_CATEGORY, view_subview_left_3) { + TestViewSubview::test_left_3(); +} + +TEST(TEST_CATEGORY, view_subview_right_0) { + TestViewSubview::test_right_0(); +} + +TEST(TEST_CATEGORY, view_subview_right_1) { + TestViewSubview::test_right_1(); +} + +TEST(TEST_CATEGORY, view_subview_right_3) { + TestViewSubview::test_right_3(); +} + +TEST(TEST_CATEGORY, view_static_tests) { + TestViewSubview::TestSubviewStaticSizes()(); + TestViewSubview::TestSubviewStaticSizes()(); + TestViewSubview::TestExtentsStaticTests(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_b.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_b.cpp similarity index 71% rename from lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_b.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_SubView_b.cpp index 6ef5dc4cf1..5fdaefcf21 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_b.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_b.cpp @@ -42,24 +42,25 @@ //@HEADER */ -#include +#include +#include namespace Test { -TEST_F(qthreads, view_subview_layoutleft_to_layoutleft) { -#if 0 - TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Qthreads >(); - TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Qthreads, Kokkos::MemoryTraits >(); - TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Qthreads, Kokkos::MemoryTraits >(); -#endif +TEST(TEST_CATEGORY, view_subview_layoutleft_to_layoutleft) { + TestViewSubview::test_layoutleft_to_layoutleft(); + TestViewSubview::test_layoutleft_to_layoutleft< + TEST_EXECSPACE, Kokkos::MemoryTraits >(); + TestViewSubview::test_layoutleft_to_layoutleft< + TEST_EXECSPACE, Kokkos::MemoryTraits >(); } -TEST_F(qthreads, view_subview_layoutright_to_layoutright) { -#if 0 - TestViewSubview::test_layoutright_to_layoutright< Kokkos::Qthreads >(); - TestViewSubview::test_layoutright_to_layoutright< Kokkos::Qthreads, Kokkos::MemoryTraits >(); - TestViewSubview::test_layoutright_to_layoutright< Kokkos::Qthreads, Kokkos::MemoryTraits >(); -#endif +TEST(TEST_CATEGORY, view_subview_layoutright_to_layoutright) { + TestViewSubview::test_layoutright_to_layoutright(); + TestViewSubview::test_layoutright_to_layoutright< + TEST_EXECSPACE, Kokkos::MemoryTraits >(); + TestViewSubview::test_layoutright_to_layoutright< + TEST_EXECSPACE, Kokkos::MemoryTraits >(); } } // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c07.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c01.cpp similarity index 91% rename from lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c07.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_SubView_c01.cpp index 5857f67d19..79bb42bc59 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c07.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c01.cpp @@ -42,14 +42,13 @@ //@HEADER */ -#include +#include +#include namespace Test { -TEST_F(qthreads, view_subview_3d_from_5d_left) { -#if 0 - TestViewSubview::test_3d_subview_5d_left< Kokkos::Qthreads >(); -#endif +TEST(TEST_CATEGORY, view_subview_1d_assign) { + TestViewSubview::test_1d_assign(); } } // namespace Test diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c02.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c02.cpp new file mode 100644 index 0000000000..c38dee484e --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c02.cpp @@ -0,0 +1,55 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST(TEST_CATEGORY, view_subview_1d_assign_atomic) { + TestViewSubview::test_1d_assign >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c03.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c03.cpp new file mode 100644 index 0000000000..c35f786d38 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c03.cpp @@ -0,0 +1,55 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST(TEST_CATEGORY, view_subview_1d_assign_randomaccess) { + TestViewSubview::test_1d_assign< + TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c04.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c04.cpp similarity index 91% rename from lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c04.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_SubView_c04.cpp index 0ee4d6887c..3a0cafdbe1 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c04.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c04.cpp @@ -42,14 +42,13 @@ //@HEADER */ -#include +#include +#include namespace Test { -TEST_F(qthreads, view_subview_2d_from_3d) { -#if 0 - TestViewSubview::test_2d_subview_3d< Kokkos::Qthreads >(); -#endif +TEST(TEST_CATEGORY, view_subview_2d_from_3d) { + TestViewSubview::test_2d_subview_3d(); } } // namespace Test diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c05.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c05.cpp new file mode 100644 index 0000000000..7b3710f428 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c05.cpp @@ -0,0 +1,55 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST(TEST_CATEGORY, view_subview_2d_from_3d_atomic) { + TestViewSubview::test_2d_subview_3d >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c06.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c06.cpp new file mode 100644 index 0000000000..f0ac19f2c4 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c06.cpp @@ -0,0 +1,55 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST(TEST_CATEGORY, view_subview_2d_from_3d_randomaccess) { + TestViewSubview::test_2d_subview_3d< + TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c01.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c07.cpp similarity index 91% rename from lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c01.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_SubView_c07.cpp index 1f560c24f6..b9743ab0a4 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c01.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c07.cpp @@ -42,14 +42,13 @@ //@HEADER */ -#include +#include +#include namespace Test { -TEST_F(qthreads, view_subview_1d_assign) { -#if 0 - TestViewSubview::test_1d_assign< Kokkos::Qthreads >(); -#endif +TEST(TEST_CATEGORY, view_subview_3d_from_5d_left) { + TestViewSubview::test_3d_subview_5d_left(); } } // namespace Test diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c08.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c08.cpp new file mode 100644 index 0000000000..30bef76d7f --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c08.cpp @@ -0,0 +1,55 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST(TEST_CATEGORY, view_subview_3d_from_5d_left_atomic) { + TestViewSubview::test_3d_subview_5d_left< + TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c09.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c09.cpp new file mode 100644 index 0000000000..2e63849f35 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c09.cpp @@ -0,0 +1,55 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST(TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess) { + TestViewSubview::test_3d_subview_5d_left< + TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c10.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c10.cpp new file mode 100644 index 0000000000..dae65a4d3b --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c10.cpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST(TEST_CATEGORY, view_subview_3d_from_5d_right) { + TestViewSubview::test_3d_subview_5d_right(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c11.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c11.cpp new file mode 100644 index 0000000000..570658bf55 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c11.cpp @@ -0,0 +1,55 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST(TEST_CATEGORY, view_subview_3d_from_5d_right_atomic) { + TestViewSubview::test_3d_subview_5d_right< + TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c12.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c12.cpp new file mode 100644 index 0000000000..4e943c68f0 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c12.cpp @@ -0,0 +1,55 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST(TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess) { + TestViewSubview::test_3d_subview_5d_right< + TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c02.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c13.cpp similarity index 90% rename from lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c02.cpp rename to lib/kokkos/core/unit_test/hip/TestHIP_SubView_c13.cpp index e4065d22b2..52a065f2bd 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c02.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_SubView_c13.cpp @@ -42,14 +42,13 @@ //@HEADER */ -#include +#include +#include namespace Test { -TEST_F(qthreads, view_subview_1d_assign_atomic) { -#if 0 - TestViewSubview::test_1d_assign< Kokkos::Qthreads, Kokkos::MemoryTraits >(); -#endif +TEST(TEST_CATEGORY, view_test_unmanaged_subview_reset) { + TestViewSubview::test_unmanaged_subview_reset(); } } // namespace Test diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_ViewAPI_c.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_ViewAPI_c.cpp new file mode 100644 index 0000000000..4dc72a0786 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_ViewAPI_c.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_ViewAPI_d.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_ViewAPI_d.cpp new file mode 100644 index 0000000000..c96d39feeb --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_ViewAPI_d.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_ViewMapping_a.cpp new file mode 100644 index 0000000000..146f06fc6e --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_ViewMapping_a.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_ViewMapping_b.cpp new file mode 100644 index 0000000000..00f931ce9b --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_ViewMapping_b.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_ViewMapping_subview.cpp new file mode 100644 index 0000000000..f0e76e0400 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_ViewMapping_subview.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_ViewOfClass.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_ViewOfClass.cpp new file mode 100644 index 0000000000..c673ffb354 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_ViewOfClass.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_ViewResize.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_ViewResize.cpp new file mode 100644 index 0000000000..35e3125915 --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_ViewResize.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_View_64bit.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_View_64bit.cpp new file mode 100644 index 0000000000..fed256043f --- /dev/null +++ b/lib/kokkos/core/unit_test/hip/TestHIP_View_64bit.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_BitSet.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_Concepts.cpp similarity index 98% rename from lib/kokkos/containers/unit_tests/hpx/TestHPX_BitSet.cpp rename to lib/kokkos/core/unit_test/hpx/TestHPX_Concepts.cpp index 179cfcc7b4..197a99a1e4 100644 --- a/lib/kokkos/containers/unit_tests/hpx/TestHPX_BitSet.cpp +++ b/lib/kokkos/core/unit_test/hpx/TestHPX_Concepts.cpp @@ -1,4 +1,3 @@ - /* //@HEADER // ************************************************************************ @@ -44,4 +43,4 @@ */ #include -#include +#include diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DualView.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_RangePolicyRequire.cpp similarity index 98% rename from lib/kokkos/containers/unit_tests/hpx/TestHPX_DualView.cpp rename to lib/kokkos/core/unit_test/hpx/TestHPX_RangePolicyRequire.cpp index 368cdde95c..c76750e8fd 100644 --- a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DualView.cpp +++ b/lib/kokkos/core/unit_test/hpx/TestHPX_RangePolicyRequire.cpp @@ -44,4 +44,4 @@ */ #include -#include +#include diff --git a/lib/kokkos/core/unit_test/hpx/TestHPX_TeamScratch.cpp b/lib/kokkos/core/unit_test/hpx/TestHPX_TeamScratch.cpp index 14cbfb8f41..232bed509b 100644 --- a/lib/kokkos/core/unit_test/hpx/TestHPX_TeamScratch.cpp +++ b/lib/kokkos/core/unit_test/hpx/TestHPX_TeamScratch.cpp @@ -58,7 +58,6 @@ TEST(TEST_CATEGORY, team_scratch_request) { } #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) TEST(TEST_CATEGORY, team_lambda_shared_request) { TestLambdaSharedTeam >(); @@ -66,7 +65,6 @@ TEST(TEST_CATEGORY, team_lambda_shared_request) { Kokkos::Schedule >(); } #endif -#endif TEST(TEST_CATEGORY, shmem_size) { TestShmemSize(); } diff --git a/lib/kokkos/core/unit_test/incremental/Test01_execspace.hpp b/lib/kokkos/core/unit_test/incremental/Test01_execspace.hpp new file mode 100644 index 0000000000..9f118bfb49 --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test01_execspace.hpp @@ -0,0 +1,111 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +/// @Kokkos_Feature_Level_Required:1 + +#include +#include +#include +#include +#include + +namespace Test { + +// Unit test for Execution Space +// Test1 - testing for memory_space, execution_space, scratch space and +// array_layout of an execution space +// Test2 - Test if the is_execution_space evaluation is working correctly + +template +struct TestIncrExecSpaceTypedef { + void testit() { + const bool passed = + (!std::is_same::value) && + std::is_same::value && + !std::is_same::value && + !std::is_same::value; + static_assert(passed == true, + "The memory and execution spaces are defined"); + } +}; + +template +struct TestIncrExecSpace { + void testit() { + typedef typename ExecSpace::device_type device_type; + typedef typename device_type::memory_space memory_space; + typedef typename device_type::execution_space execution_space; + + const bool passed = + std::is_same>::value; + + static_assert(passed == true, + "Checking if the is_execution_space is evaluated correctly"); + + ExecSpace().print_configuration(std::cout); + ExecSpace().fence(); + + auto concurrency = ExecSpace().concurrency(); + ASSERT_TRUE(concurrency > 0); + + int in_parallel = ExecSpace::in_parallel(); + ASSERT_FALSE(in_parallel); + + const char* name = ExecSpace::name(); + std::cout << name << std::endl; + } +}; + +TEST(TEST_CATEGORY, IncrTest_01_execspace_typedef) { + TestIncrExecSpaceTypedef test; + test.testit(); +} + +TEST(TEST_CATEGORY, IncrTest_01_execspace) { + ASSERT_TRUE(Kokkos::is_execution_space::value); + ASSERT_FALSE(Kokkos::is_execution_space< + TestIncrExecSpaceTypedef>::value); +} +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test02_atomic_host.hpp b/lib/kokkos/core/unit_test/incremental/Test02_atomic_host.hpp new file mode 100644 index 0000000000..4617ede99e --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test02_atomic_host.hpp @@ -0,0 +1,97 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +/// @Kokkos_Feature_Level_Required:2 +// Unit test for atomic exchange, atomic add and atomic sub. +// Atomic exchange test : we interchange value1 with value2 and check for +// correctness. Atomic add test : we add value2 to value1 and check for +// correctness. Atomic sub test : we subtract value2 from value1 and check for +// correctmess. + +#include +#include + +using value_type = double; + +namespace Test { + +struct TestIncrAtomic { + value_type value1 = 1.5, value2 = 0.5; + + void testExchange() { + value_type ret_value = Kokkos::atomic_exchange(&value1, value2); + + ASSERT_EQ(value1, 0.5); + ASSERT_EQ(ret_value, 1.5); + } + + void testAdd() { + Kokkos::atomic_add(&value1, value2); + + ASSERT_EQ(value1, 2.0); + } + + void testSub() { + Kokkos::atomic_sub(&value1, value2); + + ASSERT_EQ(value1, 1.0); + } +}; + +TEST(TEST_CATEGORY, IncrTest_01_AtomicExchange) { + TestIncrAtomic test; + test.testExchange(); +} + +TEST(TEST_CATEGORY, IncrTest_02_AtomicAdd) { + TestIncrAtomic test; + test.testAdd(); +} + +TEST(TEST_CATEGORY, IncrTest_02_AtomicSub) { + TestIncrAtomic test; + test.testSub(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test03a_MemorySpace_malloc.hpp b/lib/kokkos/core/unit_test/incremental/Test03a_MemorySpace_malloc.hpp new file mode 100644 index 0000000000..da808be219 --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test03a_MemorySpace_malloc.hpp @@ -0,0 +1,80 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +/// @Kokkos_Feature_Level_Required:3 +// Unit Test for Kokkos malloc. +// Allocate memory to a pointer and check if the allocation has not returned a +// null pointer. + +namespace Test { + +using value_type = double; +const int num_elements = 10; + +template +struct TestIncrMemorySpace_malloc { + using memory_space = typename ExecSpace::memory_space; + + void test_malloc() { + // Allocate memory + auto *data = static_cast(Kokkos::kokkos_malloc( + "data", num_elements * sizeof(value_type))); + + // Check if the allocated memory has not returned a NULL + ASSERT_NE(data, nullptr); + + // Free the allocated memory + Kokkos::kokkos_free(data); + } +}; + +TEST(TEST_CATEGORY, IncrTest_03a_memspace_malloc) { + TestIncrMemorySpace_malloc test; + test.test_malloc(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test03b_MemorySpace_free.hpp b/lib/kokkos/core/unit_test/incremental/Test03b_MemorySpace_free.hpp new file mode 100644 index 0000000000..f7ee76ec9d --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test03b_MemorySpace_free.hpp @@ -0,0 +1,83 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +/// @Kokkos_Feature_Level_Required:3 +// Unit test for Kokkos free. +// We constantly allocate and free the memory. +// If the kokkos_free does not free the allocated memory, +// we will exceed the available space. + +#include +#include + +namespace Test { + +using value_type = double; + +// Allocate M number of value_type elements N number of times. +const int N = 100000; +const int M = 100000; + +template +struct TestIncrMemorySpace_free { + using memory_space = typename ExecSpace::memory_space; + + void test_free() { + for (int i = 0; i < N; ++i) { + auto *data = static_cast( + Kokkos::kokkos_malloc("data", M * sizeof(value_type))); + + ASSERT_NE(data, nullptr); + + Kokkos::kokkos_free(data); + } + } +}; + +TEST(TEST_CATEGORY, IncrTest_03b_memspace_free) { + TestIncrMemorySpace_free test; + test.test_free(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test04_ParallelFor_RangePolicy.hpp b/lib/kokkos/core/unit_test/incremental/Test04_ParallelFor_RangePolicy.hpp new file mode 100644 index 0000000000..5e50b51dd1 --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test04_ParallelFor_RangePolicy.hpp @@ -0,0 +1,169 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +/// @Kokkos_Feature_Level_Required:4 +// parallel-for unit test. +// In this test, different elements of an array are updated by different +// threads. + +namespace Test { + +using value_type = double; +int num_elements = 10; +const value_type value = 0.5; + +struct ParallelForFunctor { + value_type *_data; + + ParallelForFunctor(value_type *data) : _data(data) {} + + KOKKOS_INLINE_FUNCTION + void operator()(const int i) const { _data[i] = (i + 1) * value; } +}; + +template +struct TestParallel_For { + // Memory space type for Device and Host data + using d_memspace_type = typename ExecSpace::memory_space; + using h_memspace_type = Kokkos::HostSpace; + + value_type *deviceData, *hostData; + + // Check if the array values are updated correctly. + void correctness_check(value_type *data) { + for (int i = 0; i < num_elements; ++i) { + ASSERT_EQ((i + 1) * value, data[i]) + << "Values in index " << i << " are incorrect"; + } + } + + // Routine to allocate memory in a specific memory space. + template + value_type *allocate_mem(int N) { + return (static_cast( + Kokkos::kokkos_malloc("deviceData", N * sizeof(value_type)))); + } + + // Routine to free the memory from a specific memory space. + template + void free_mem(value_type *data) { + Kokkos::kokkos_free(data); + } + + void init() { + // Allocate memory on Device space. + deviceData = allocate_mem(num_elements); + ASSERT_NE(deviceData, nullptr); + + // Allocate memory on Host space. + hostData = allocate_mem(num_elements); + ASSERT_NE(hostData, nullptr); + } + + void check_correctness_and_cleanup() { + // Copy the data back to Host memory space + Kokkos::Impl::DeepCopy( + hostData, deviceData, num_elements * sizeof(value_type)); + + // Check if all data has been update correctly + correctness_check(hostData); + + // free the allocated memory + free_mem(deviceData); + free_mem(hostData); + } + + // A simple parallel for test with functors + void simple_test() { + // Allocates memory for num_elements number of value_type elements in the + // host and device memory spaces. + init(); + + // parallel-for functor called for num_elements number of iterations. + Kokkos::parallel_for("parallel_for", num_elements, + ParallelForFunctor(deviceData)); + + Kokkos::fence(); + // Checks if parallel_for gave the correct results. + // Frees the allocated memory in init(). + check_correctness_and_cleanup(); + } + + // A parallel_for test with user defined RangePolicy + void range_policy() { + // Allocates memory for num_elements number of value_type elements in the + // host and device memory spaces. + init(); + + // Creates a range policy that uses dynamic scheduling. + typedef Kokkos::RangePolicy > + range_policy_t; + + // parallel-for functor with range-policy from 0 to num_elements iterations. + Kokkos::parallel_for("RangePolicy_ParallelFor", + range_policy_t(0, num_elements), + ParallelForFunctor(deviceData)); + + // Checks if parallel_for gave the correct results. + // Free the allocated memory in init(). + check_correctness_and_cleanup(); + } +}; + +TEST(TEST_CATEGORY, IncrTest_04_simple_parallelFor) { + if (std::is_same::value) { + TestParallel_For test; + test.simple_test(); + } +} + +TEST(TEST_CATEGORY, IncrTest_04_RangePolicy_parallelFor) { + TestParallel_For test; + test.range_policy(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test05_ParallelReduce_RangePolicy.hpp b/lib/kokkos/core/unit_test/incremental/Test05_ParallelReduce_RangePolicy.hpp new file mode 100644 index 0000000000..7c147e47cc --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test05_ParallelReduce_RangePolicy.hpp @@ -0,0 +1,154 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +/// @Kokkos_Feature_Level_Required:5 +// Unit test for reduction of native data type. +// Assigns an index based value to elements of an array. +// Performs an reduction over the addition operation. + +namespace Test { + +using value_type = double; +const double value = 0.5; +const int num_elements = 10; + +struct ReduceFunctor { + value_type *_data; + + ReduceFunctor(value_type *data) : _data(data) {} + + KOKKOS_INLINE_FUNCTION + void operator()(const int i, double &UpdateSum) const { + _data[i] = (i + 1) * value; + UpdateSum += _data[i]; + } +}; + +template +struct TestReduction { + // Memory space type for Device and Host data + using d_memspace_type = typename ExecSpace::memory_space; + using h_memspace_type = Kokkos::HostSpace; + + value_type *deviceData, *hostData; + value_type sum = 0.0; + + // compare and equal + void check_correctness() { + int sum_local = 0; + for (int i = 0; i < num_elements; ++i) sum_local += (i + 1); + + ASSERT_EQ(sum, sum_local * value) + << "The reduced value does not match the expected answer"; + } + + // Routine to allocate memory in a specific memory space. + template + value_type *allocate_mem(int N) { + return (static_cast( + Kokkos::kokkos_malloc("deviceData", N * sizeof(value_type)))); + } + + // Routine to free the memory from a specific memory space. + template + void free_mem(value_type *data) { + Kokkos::kokkos_free(data); + } + + // Free the allocated memory + void free_mem() { + Kokkos::kokkos_free(deviceData); + Kokkos::kokkos_free(hostData); + } + + // Allocate Memory for both device and host memory spaces + void init() { + // Allocate memory on Device space. + deviceData = allocate_mem(num_elements); + ASSERT_NE(deviceData, nullptr); + + // Allocate memory on Host space. + hostData = allocate_mem(num_elements); + ASSERT_NE(hostData, nullptr); + + // Initialize the sum value to zero. + sum = 0.0; + } + + void check_correctness_and_cleanup() { + // Check if reduction has produced correct results + check_correctness(); + + // free the allocated memory + free_mem(deviceData); + free_mem(hostData); + } + + void sum_reduction() { + // Allocates memory for num_elements number of value_type elements in the + // host and device memory spaces. + init(); + + // Creates a range policy that uses dynamic schedule. + typedef Kokkos::RangePolicy > + range_policy; + + // parallel_reduce call with range policy over num_elements number of + // iterations + Kokkos::parallel_reduce("Reduction", range_policy(0, num_elements), + ReduceFunctor(deviceData), sum); + + check_correctness_and_cleanup(); + } +}; + +TEST(TEST_CATEGORY, IncrTest_05_reduction) { + TestReduction test; + test.sum_reduction(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test06_ParallelFor_MDRangePolicy.hpp b/lib/kokkos/core/unit_test/incremental/Test06_ParallelFor_MDRangePolicy.hpp new file mode 100644 index 0000000000..d9e5a37b55 --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test06_ParallelFor_MDRangePolicy.hpp @@ -0,0 +1,263 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +/// @Kokkos_Feature_Level_Required:6 +// Unit Test for MDRangePolicy without Views uptil 4 ranks. +// For each of the MDRangePolicy test from 2-to-4 ranks, we create an equivalent +// dimensional array implemented in 1D. In each of these arrays we update the +// elements as a product of iterator indexes and a constant. At the end, we +// check for correctness. + +namespace Test04 { + +using value_type = double; +const int N = 10; +const int M = 10; +const value_type delta = 0.5; + +struct MDFunctor { + value_type *_data; + + MDFunctor(value_type *data) : _data(data) {} + + // 2D + KOKKOS_INLINE_FUNCTION + void operator()(const int i, const int j) const { + _data[i * M + j] = i * j * delta; + } + + // 3D + KOKKOS_INLINE_FUNCTION + void operator()(const int i, const int j, const int k) const { + _data[i * M * N + j * M + k] = i * j * k * delta; + } + + // 4D + KOKKOS_INLINE_FUNCTION + void operator()(const int i, const int j, const int k, const int l) const { + _data[i * M * N * M + j * M * N + k * M + l] = i * j * k * l * delta; + } +}; + +template +struct TestMDRangePolicy { + // Memory space type for Device and Host data + using d_memspace_type = typename ExecSpace::memory_space; + using h_memspace_type = Kokkos::HostSpace; + + // Index Type for the iterator + using int_index = Kokkos::IndexType; + + // An MDRangePolicy for 2 nested loops + using MDPolicyType_2D = typename Kokkos::Experimental::MDRangePolicy< + ExecSpace, Kokkos::Experimental::Rank<2>, int_index>; + + // An MDRangePolicy for 3 nested loops + using MDPolicyType_3D = typename Kokkos::Experimental::MDRangePolicy< + ExecSpace, Kokkos::Experimental::Rank<3>, int_index>; + + // An MDRangePolicy for 4 nested loops + using MDPolicyType_4D = typename Kokkos::Experimental::MDRangePolicy< + ExecSpace, Kokkos::Experimental::Rank<4>, int_index>; + + // Device and Host Data structure pointer + value_type *deviceData, *hostData; + + // Routine to allocate memory in a specific memory space. + template + value_type *allocate_mem(int N_) { + return (static_cast( + Kokkos::kokkos_malloc("Data", N_ * sizeof(value_type)))); + } + + // Routine to free the memory from a specific memory space. + template + void free_mem(value_type *data) { + Kokkos::kokkos_free(data); + } + + // compare and equal + void compare_equal_2D() { + for (int i = 0; i < N; ++i) + for (int j = 0; j < M; ++j) ASSERT_EQ(hostData[i * M + j], i * j * delta); + } + + // compare and equal + void compare_equal_3D() { + for (int i = 0; i < N; ++i) + for (int j = 0; j < M; ++j) + for (int k = 0; k < N; ++k) + ASSERT_EQ(hostData[i * M * N + j * M + k], i * j * k * delta); + } + + // compare and equal + void compare_equal_4D() { + for (int i = 0; i < N; ++i) + for (int j = 0; j < M; ++j) + for (int k = 0; k < N; ++k) + for (int l = 0; l < M; ++l) + ASSERT_EQ(hostData[i * M * N * M + j * M * N + k * M + l], + i * j * k * l * delta); + } + + // A 2-D MDRangePolicy + void mdRange2D() { + MDPolicyType_2D mdPolicy_2D({0, 0}, {N, M}); + + // Total number of elements + int num_elements = N * M; + + // Allocate Memory for both device and host memory spaces + // Data[M*N] + deviceData = allocate_mem(num_elements); + ASSERT_NE(deviceData, nullptr); + + hostData = allocate_mem(num_elements); + ASSERT_NE(hostData, nullptr); + + // parallel_for call + MDFunctor Functor_2D(deviceData); + Kokkos::parallel_for("MDRange2D", mdPolicy_2D, Functor_2D); + + // Copy the data back to Host memory space + Kokkos::Impl::DeepCopy( + hostData, deviceData, num_elements * sizeof(value_type)); + + // Check if all data has been update correctly + compare_equal_2D(); + + // free the allocated memory + free_mem(deviceData); + free_mem(hostData); + } + + // A 3-D MDRangePolicy + void mdRange3D() { + MDPolicyType_3D mdPolicy_3D({0, 0, 0}, {N, M, N}); + + // Total number of elements + int num_elements = N * M * N; + + // Allocate Memory for both device and host memory spaces + // Data[M*N*N] + deviceData = allocate_mem(num_elements); + ASSERT_NE(deviceData, nullptr); + + hostData = allocate_mem(num_elements); + ASSERT_NE(hostData, nullptr); + + // parallel_for call + MDFunctor Functor_3D(deviceData); + Kokkos::parallel_for("MDRange3D", mdPolicy_3D, Functor_3D); + + // Copy the data back to Host memory space + Kokkos::Impl::DeepCopy( + hostData, deviceData, num_elements * sizeof(value_type)); + + // Check if all data has been update correctly + compare_equal_3D(); + + // free the allocated memory + free_mem(deviceData); + free_mem(hostData); + } + + // A 4-D MDRangePolicy + void mdRange4D() { + MDPolicyType_4D mdPolicy_4D({0, 0, 0, 0}, {N, M, N, M}); + + // Total number of elements + int num_elements = N * M * N * M; + + // Allocate Memory for both device and host memory spaces + // Data[M*N*N*M] + deviceData = allocate_mem(num_elements); + ASSERT_NE(deviceData, nullptr); + + hostData = allocate_mem(num_elements); + ASSERT_NE(hostData, nullptr); + + // parallel_for call + MDFunctor Functor_4D(deviceData); + Kokkos::parallel_for("MDRange4D", mdPolicy_4D, Functor_4D); + + // Copy the data back to Host memory space + Kokkos::Impl::DeepCopy( + hostData, deviceData, num_elements * sizeof(value_type)); + + // Check if all data has been update correctly + compare_equal_4D(); + + // free the allocated memory + free_mem(deviceData); + free_mem(hostData); + } +}; + +} // namespace Test04 + +namespace Test { + +// 2D MDRangePolicy +TEST(TEST_CATEGORY, IncrTest_06_mdrange2D) { + Test04::TestMDRangePolicy test; + test.mdRange2D(); +} + +// 3D MDRangePolicy +TEST(TEST_CATEGORY, IncrTest_06_mdrange3D) { + Test04::TestMDRangePolicy test; + test.mdRange3D(); +} + +// 4D MDRangePolicy +TEST(TEST_CATEGORY, IncrTest_06_mdrange4D) { + Test04::TestMDRangePolicy test; + test.mdRange4D(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test08_deep_copy.hpp b/lib/kokkos/core/unit_test/incremental/Test08_deep_copy.hpp new file mode 100644 index 0000000000..5166f5a9f0 --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test08_deep_copy.hpp @@ -0,0 +1,207 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +/// @Kokkos_Feature_Level_Required:8 +// Unit Test for MDRangePolicy without Views uptil 4 ranks. +// For each of the MDRangePolicy test from 2-to-4 ranks, we create an equivalent +// dimensional view. In each of these views we update the +// elements as a product of iterator indexes and a constant inside a +// parallel_for lambda. At the end, we check for correctness. + +namespace Test05 { + +using value_type = double; +const int N = 10; +const int M = 10; + +template +struct TestMDRangePolicy { + // 2D View + using View_2D = typename Kokkos::View; + using Host_View_2D = typename View_2D::HostMirror; + Host_View_2D hostDataView_2D; + + // 3D View + using View_3D = typename Kokkos::View; + using Host_View_3D = typename View_3D::HostMirror; + Host_View_3D hostDataView_3D; + + // 4D View + using View_4D = typename Kokkos::View; + using Host_View_4D = typename View_4D::HostMirror; + Host_View_4D hostDataView_4D; + + // Memory space type for Device and Host data + using d_memspace_type = typename ExecSpace::memory_space; + using h_memspace_type = Kokkos::HostSpace; + + // Index Type for the iterator + using int_index = Kokkos::IndexType; + + // An MDRangePolicy for 2 nested loops + using MDPolicyType_2D = typename Kokkos::Experimental::MDRangePolicy< + ExecSpace, Kokkos::Experimental::Rank<2>, int_index>; + + // An MDRangePolicy for 3 nested loops + using MDPolicyType_3D = typename Kokkos::Experimental::MDRangePolicy< + ExecSpace, Kokkos::Experimental::Rank<3>, int_index>; + + // An MDRangePolicy for 4 nested loops + using MDPolicyType_4D = typename Kokkos::Experimental::MDRangePolicy< + ExecSpace, Kokkos::Experimental::Rank<4>, int_index>; + + // compare and equal + void compare_equal_2D() { + for (int i = 0; i < N; ++i) + for (int j = 0; j < M; ++j) ASSERT_EQ(hostDataView_2D(i, j), i * M + j); + } + + // compare and equal + void compare_equal_3D() { + for (int i = 0; i < N; ++i) + for (int j = 0; j < M; ++j) + for (int k = 0; k < N; ++k) + ASSERT_EQ(hostDataView_3D(i, j, k), i * M * N + j * N + k); + } + + // compare and equal + void compare_equal_4D() { + for (int i = 0; i < N; ++i) + for (int j = 0; j < M; ++j) + for (int k = 0; k < N; ++k) + for (int l = 0; l < M; ++l) + ASSERT_EQ(hostDataView_4D(i, j, k, l), + i * M * N * M + j * N * M + k * M + l); + } + + // A 2-D MDRangePolicy + void mdRange2D() { + View_2D deviceDataView_2D("deviceData_2D", N, M); + hostDataView_2D = create_mirror_view(deviceDataView_2D); + + MDPolicyType_2D mdPolicy_2D({0, 0}, {N, M}); + + Kokkos::parallel_for( + mdPolicy_2D, KOKKOS_LAMBDA(const int i, const int j) { + deviceDataView_2D(i, j) = i * M + j; + }); + + // Copy data back to host view. + Kokkos::deep_copy(hostDataView_2D, deviceDataView_2D); + + // Check if all data has been update correctly + compare_equal_2D(); + } + + // A 3-D MDRangePolicy + void mdRange3D() { + View_3D deviceDataView_3D("deviceData_3D", N, M, N); + hostDataView_3D = create_mirror_view(deviceDataView_3D); + + MDPolicyType_3D mdPolicy_3D({0, 0, 0}, {N, M, N}); + + Kokkos::parallel_for( + mdPolicy_3D, KOKKOS_LAMBDA(const int i, const int j, const int k) { + deviceDataView_3D(i, j, k) = i * M * N + j * N + k; + }); + + // Copy data back to host view. + Kokkos::deep_copy(hostDataView_3D, deviceDataView_3D); + + // Check if all data has been update correctly + compare_equal_3D(); + } + + // A 4-D MDRangePolicy + void mdRange4D() { + View_4D deviceDataView_4D("deviceData_4D", N, M, N, M); + hostDataView_4D = create_mirror_view(deviceDataView_4D); + + MDPolicyType_4D mdPolicy_4D({0, 0, 0, 0}, {N, M, N, M}); + + Kokkos::parallel_for( + mdPolicy_4D, + KOKKOS_LAMBDA(const int i, const int j, const int k, const int l) { + deviceDataView_4D(i, j, k, l) = i * M * N * M + j * N * M + k * M + l; + }); + + Kokkos::deep_copy(hostDataView_4D, deviceDataView_4D); + + // Check if all data has been update correctly + compare_equal_4D(); + } +}; + +} // namespace Test05 + +namespace Test { + +// 2D MDRangePolicy +TEST(TEST_CATEGORY, IncrTest_08_deep_copy_2D) { + { + Test05::TestMDRangePolicy test; + test.mdRange2D(); + } +} + +// 3D MDRangePolicy +TEST(TEST_CATEGORY, IncrTest_08_deep_copy_3D) { + { + Test05::TestMDRangePolicy test; + test.mdRange3D(); + } +} + +// 4D MDRangePolicy +TEST(TEST_CATEGORY, IncrTest_08_deep_copy_4D) { + { + Test05::TestMDRangePolicy test; + test.mdRange4D(); + } +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test10_HierarchicalBasics.hpp b/lib/kokkos/core/unit_test/incremental/Test10_HierarchicalBasics.hpp new file mode 100644 index 0000000000..a5e478c30f --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test10_HierarchicalBasics.hpp @@ -0,0 +1,101 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// @Kokkos_Feature_Level_Required:10 +// Unit test for hierarchical parallelism +// Create concurrent work hierarchically and verify if +// contributions of paticipating processing units corresponds to expected value + +#include +#include + +namespace Test { + +template +struct HierarchicalBasics { + using policy_t = Kokkos::TeamPolicy; + using team_t = typename policy_t::member_type; + + void run(const int nP, int nT) { + if (nT > ExecSpace::concurrency()) nT = ExecSpace::concurrency(); + + policy_t pol(nP, nT); + + ASSERT_EQ(pol.league_size(), nP); + ASSERT_LE(pol.team_size(), nT); + nT = pol.team_size(); + + Kokkos::View v("Array_A", nP, nT); + Kokkos::parallel_for( + "Teams", pol, KOKKOS_LAMBDA(const team_t &team) { + const int tR = team.team_rank(); + const int tS = team.team_size(); + const int lR = team.league_rank(); + const int lS = team.league_size(); + if (lR < lS) { + v(lR, tR) = lR * tS + tR; + } else { + v(lR, tR) = 100000; + } + }); + Kokkos::fence(); + auto h_v = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v); + + size_t check = 0; + size_t ref = nP * nT; + for (int i = 0; i < nP; ++i) + for (int j = 0; j < nT; ++j) check += h_v(i, j); + + ASSERT_EQ(check, ref * (ref - 1) / 2); + } +}; + +TEST(TEST_CATEGORY, IncrTest_10_Hierarchical_Basics) { + HierarchicalBasics test; + test.run(1, 4); + test.run(8, 16); + test.run(11, 13); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test11a_ParallelFor_TeamThreadRange.hpp b/lib/kokkos/core/unit_test/incremental/Test11a_ParallelFor_TeamThreadRange.hpp new file mode 100644 index 0000000000..e36b8f9d3f --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test11a_ParallelFor_TeamThreadRange.hpp @@ -0,0 +1,99 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// @Kokkos_Feature_Level_Required:11 +// Unit test for hierarchical parallelism +// Create concurrent work hierarchically and verify if +// contributions of paticipating processing units corresponds to expected value + +#include +#include + +namespace Test { + +template +struct Hierarchical_ForLoop_A { + void run(const int pN, const int sX, const int sY) { + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + typedef Kokkos::View viewDataType; + viewDataType v("Matrix", sX, sY); + + Kokkos::parallel_for( + "Team", team_policy(pN, Kokkos::AUTO), + KOKKOS_LAMBDA(const member_type &team) { + const int n = team.league_rank(); + const int ls = team.league_size(); + + const int startDim1 = n * (int)(sX / ls); + const int modDim1 = n == ls - 1 ? sX % ls : 0; + + Kokkos::parallel_for( + Kokkos::TeamThreadRange(team, v.extent(1)), [&](const int m) { + for (int i = startDim1; + i < (startDim1 + (int)(sX / ls) + modDim1); ++i) + v(i, m) = i * v.extent(1) + m; + }); + }); + + Kokkos::fence(); + auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v); + + int check = 0; + const int s = sY * sX; + for (int i = 0; i < sX; ++i) + for (int j = 0; j < sY; ++j) check += v_H(i, j); + ASSERT_EQ(check, s * (s - 1) / 2); + } +}; + +TEST(TEST_CATEGORY, IncrTest_11a_Hierarchical_ForLoop) { + Hierarchical_ForLoop_A test; + test.run(4, 5, 200); + test.run(4, 7, 19); + test.run(14, 277, 321); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test11b_ParallelFor_TeamVectorRange.hpp b/lib/kokkos/core/unit_test/incremental/Test11b_ParallelFor_TeamVectorRange.hpp new file mode 100644 index 0000000000..7e4bb2aa3b --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test11b_ParallelFor_TeamVectorRange.hpp @@ -0,0 +1,99 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// @Kokkos_Feature_Level_Required:11 +// Unit test for hierarchical parallelism +// Create concurrent work hierarchically and verify if +// contributions of paticipating processing units corresponds to expected value + +#include +#include + +namespace Test { + +template +struct Hierarchical_ForLoop_B { + void run(const int pN, const int sX, const int sY) { + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + typedef Kokkos::View viewDataType; + viewDataType v("Matrix", sX, sY); + + Kokkos::parallel_for( + "Team", team_policy(pN, Kokkos::AUTO), + KOKKOS_LAMBDA(const member_type &team) { + const int n = team.league_rank(); + const int ls = team.league_size(); + + const int startDim1 = n * (int)(sX / ls); + const int modDim1 = n == ls - 1 ? sX % ls : 0; + + Kokkos::parallel_for( + Kokkos::TeamVectorRange(team, v.extent(1)), [&](const int m) { + for (int i = startDim1; + i < (startDim1 + (int)(sX / ls) + modDim1); ++i) + v(i, m) = i * v.extent(1) + m; + }); + }); + + Kokkos::fence(); + auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v); + + int check = 0; + const int s = sY * sX; + for (int i = 0; i < sX; ++i) + for (int j = 0; j < sY; ++j) check += v_H(i, j); + ASSERT_EQ(check, s * (s - 1) / 2); + } +}; + +TEST(TEST_CATEGORY, IncrTest_11b_Hierarchical_ForLoop) { + Hierarchical_ForLoop_B test; + test.run(1, 6, 400); + test.run(6, 7, 19); + test.run(12, 277, 321); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test11c_ParallelFor_ThreadVectorRange.hpp b/lib/kokkos/core/unit_test/incremental/Test11c_ParallelFor_ThreadVectorRange.hpp new file mode 100644 index 0000000000..c6998a5781 --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test11c_ParallelFor_ThreadVectorRange.hpp @@ -0,0 +1,105 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// @Kokkos_Feature_Level_Required:11 +// Unit test for hierarchical parallelism +// Create concurrent work hierarchically and verify if +// contributions of paticipating processing units corresponds to expected value + +#include +#include + +namespace Test { + +template +struct Hierarchical_ForLoop_C { + void run(const int pN, const int sX, const int sY, const int sZ) { + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + typedef Kokkos::View viewDataType; + viewDataType v("Matrix", sX, sY, sZ); + + Kokkos::parallel_for( + "Team", team_policy(pN, Kokkos::AUTO), + KOKKOS_LAMBDA(const member_type &team) { + int n = team.league_rank(); + int ls = team.league_size(); + + int startDim1 = n * (int)(sX / ls); + int modDim1 = n == ls - 1 ? sX % ls : 0; + + Kokkos::parallel_for( + Kokkos::TeamThreadRange(team, v.extent(1)), [&](const int m) { + Kokkos::parallel_for( + Kokkos::ThreadVectorRange(team, v.extent(2)), + [&](const int k) { + for (int i = startDim1; + i < (startDim1 + (int)(sX / ls) + modDim1); ++i) + v(i, m, k) = + i * v.extent(1) * v.extent(2) + m * v.extent(2) + k; + }); + }); + }); + + Kokkos::fence(); + auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v); + + size_t check = 0; + const size_t s = sX * sY * sZ; + for (int i = 0; i < sX; ++i) + for (int j = 0; j < sY; ++j) + for (int k = 0; k < sZ; ++k) check += v_H(i, j, k); + ASSERT_EQ(check, s * (s - 1) / 2); + } +}; + +TEST(TEST_CATEGORY, IncrTest_11c_Hierarchical_ForLoop) { + Hierarchical_ForLoop_C test; + test.run(4, 16, 16, 16); + test.run(8, 12, 333, 16); + test.run(12, 277, 321, 345); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test12a_ThreadScratch.hpp b/lib/kokkos/core/unit_test/incremental/Test12a_ThreadScratch.hpp new file mode 100644 index 0000000000..8eb1c243c5 --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test12a_ThreadScratch.hpp @@ -0,0 +1,125 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// @Kokkos_Feature_Level_Required:12 +// Unit test for hierarchical parallelism +// Create concurrent work hierarchically and verify if +// contributions of paticipating processing units corresponds to expected value +// Use a scratch pad memory for each team +#include +#include + +namespace Test { + +template +struct ThreadScratch { + using policy_t = Kokkos::TeamPolicy; + using team_t = typename Kokkos::TeamPolicy::member_type; + using data_t = Kokkos::View; + + using scratch_t = Kokkos::View >; + + int sX, sY; + data_t v; + KOKKOS_FUNCTION + void operator()(const team_t &team) const { + // Allocate and use scratch pad memory + scratch_t v_S(team.thread_scratch(1), sY); + int n = team.league_rank(); + + for (int i = 0; i < sY; ++i) v_S(i) = 0; + + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, sX), [&](const int m) { + Kokkos::parallel_for( + Kokkos::ThreadVectorRange(team, sY), + [&](const int k) { v_S(k) += sX * sY * n + sY * m + k; }); + }); + + team.team_barrier(); + + for (int i = 0; i < sY; ++i) { + v(n, team.team_rank()) += v_S(i); + } + } + + void run(const int pN, const int sX_, const int sY_) { + sX = sX_; + sY = sY_; + + int scratchSize = scratch_t::shmem_size(sY); + // So this works with deprecated code enabled: + policy_t policy = policy_t(pN, Kokkos::AUTO) + .set_scratch_size(1, Kokkos::PerThread(scratchSize)); + + int max_team_size = policy.team_size_max(*this, Kokkos::ParallelForTag()); + v = data_t("Matrix", pN, max_team_size); + + Kokkos::parallel_for( + "Test12a_ThreadScratch", + policy_t(pN, max_team_size) + .set_scratch_size(1, Kokkos::PerThread(scratchSize)), + *this); + + Kokkos::fence(); + auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v); + + size_t check = 0; + const size_t s = pN * sX * sY; + for (int n = 0; n < pN; ++n) + for (int m = 0; m < max_team_size; ++m) { + check += v_H(n, m); + } + ASSERT_EQ(s * (s - 1) / 2, check); + } +}; + +TEST(TEST_CATEGORY, IncrTest_12a_ThreadScratch) { + ThreadScratch test; + test.run(1, 55, 9); + test.run(2, 4, 22); + test.run(14, 277, 321); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test12b_TeamScratch.hpp b/lib/kokkos/core/unit_test/incremental/Test12b_TeamScratch.hpp new file mode 100644 index 0000000000..169491af3f --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test12b_TeamScratch.hpp @@ -0,0 +1,113 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// @Kokkos_Feature_Level_Required:12 +// Unit test for hierarchical parallelism +// Create concurrent work hierarchically and verify if +// contributions of paticipating processing units corresponds to expected value +// Use a scratch pad memory for each team +#include +#include + +namespace Test { + +template +struct TeamScratch { + void run(const int pN, const int sX, const int sY) { + using policy_t = Kokkos::TeamPolicy; + using team_t = typename Kokkos::TeamPolicy::member_type; + using data_t = Kokkos::View; + data_t v("Matrix", pN, sX); + + using scratch_t = Kokkos::View >; + int scratchSize = scratch_t::shmem_size(sX, sY); + + Kokkos::parallel_for( + "Team", + policy_t(pN, Kokkos::AUTO) + .set_scratch_size(1, Kokkos::PerTeam(scratchSize)), + KOKKOS_LAMBDA(const team_t &team) { + // Allocate and use scratch pad memory + scratch_t v_S(team.team_scratch(1), sX, sY); + int n = team.league_rank(); + + Kokkos::parallel_for( + Kokkos::TeamThreadRange(team, sX), [&](const int m) { + Kokkos::parallel_for( + Kokkos::ThreadVectorRange(team, sY), [&](const int k) { + v_S(m, k) = v_S.extent(0) * v_S.extent(1) * n + + v_S.extent(1) * m + k; + }); + }); + + team.team_barrier(); + + // Sum up contributions and reduce by one dimension + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, sX), + [&](const int m) { + for (int i = 0; i < sY; ++i) + v(n, m) += v_S(m, i); + }); + }); + + Kokkos::fence(); + auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v); + + size_t check = 0; + const size_t s = pN * sX * sY; + for (int n = 0; n < pN; ++n) + for (int m = 0; m < sX; ++m) check += v_H(n, m); + ASSERT_EQ(check, s * (s - 1) / 2); + } +}; + +TEST(TEST_CATEGORY, IncrTest_12b_TeamScratch) { + TeamScratch test; + test.run(1, 4, 4); + test.run(4, 7, 10); + test.run(14, 277, 321); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test13a_ParallelRed_TeamThreadRange.hpp b/lib/kokkos/core/unit_test/incremental/Test13a_ParallelRed_TeamThreadRange.hpp new file mode 100644 index 0000000000..b5467da921 --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test13a_ParallelRed_TeamThreadRange.hpp @@ -0,0 +1,105 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// @Kokkos_Feature_Level_Required:13 +// Unit test for hierarchical parallelism +// Create concurrent work hierarchically and verify if +// sum of created processing units corresponds to expected value + +#include +#include + +// Degrees of concurrency per nesting level + +using SCALAR_TYPE = int; + +namespace Test { + +template +struct Hierarchical_Red_A { + void run(const int pN, const int sX) { + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + typedef Kokkos::View viewDataType; + viewDataType v("Vector", pN); + + Kokkos::parallel_for( + "Team", team_policy(pN, Kokkos::AUTO), + KOKKOS_LAMBDA(const member_type &team) { + const int n = team.league_rank(); + SCALAR_TYPE out = 0; + + Kokkos::parallel_reduce( + Kokkos::TeamThreadRange(team, sX), + [=](const int i, SCALAR_TYPE &tmp) { + tmp += n * v.extent(0) + i; + }, + out); + + Kokkos::single(Kokkos::PerTeam(team), [&]() { v(n) += out; }); + }); + + Kokkos::fence(); + auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v); + + SCALAR_TYPE check = 0; + SCALAR_TYPE ref = 0; + for (int i = 0; i < pN; ++i) { + check += v_H(i); + ref += + (sX + i * pN) * (sX + i * pN - 1) / 2 - ((i * pN) * (i * pN - 1) / 2); + } + ASSERT_EQ(check, ref); + } +}; + +TEST(TEST_CATEGORY, IncrTest_13a_Hierarchical_Red) { + Hierarchical_Red_A test; + test.run(4, 16); + test.run(2, 39); + test.run(39, 3); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads.hpp b/lib/kokkos/core/unit_test/incremental/Test13b_ParallelRed_TeamVectorRange.hpp similarity index 57% rename from lib/kokkos/core/unit_test/qthreads/TestQthreads.hpp rename to lib/kokkos/core/unit_test/incremental/Test13b_ParallelRed_TeamVectorRange.hpp index c45433d77d..ada295591e 100644 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads.hpp +++ b/lib/kokkos/core/unit_test/incremental/Test13b_ParallelRed_TeamVectorRange.hpp @@ -42,68 +42,61 @@ //@HEADER */ -#ifndef KOKKOS_TEST_QTHREADS_HPP -#define KOKKOS_TEST_QTHREADS_HPP +// @Kokkos_Feature_Level_Required:13 +// Unit test for hierarchical parallelism +// Create concurrent work hierarchically and verify if +// sum of created processing units corresponds to expected value #include +#include -#include +using SCALAR_TYPE = int; -#ifdef KOKKOS_LAMBDA -#undef KOKKOS_LAMBDA -#endif -#define KOKKOS_LAMBDA [=] +namespace Test { -#include +template +struct Hierarchical_Red_B { + void run(const int pN, const int sX) { + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include + typedef Kokkos::View viewDataType; + viewDataType v("Vector", pN); -namespace Test { + Kokkos::parallel_for( + "Team", team_policy(pN, Kokkos::AUTO), + KOKKOS_LAMBDA(const member_type &team) { + const int n = team.league_rank(); + SCALAR_TYPE out = 0; -class qthreads : public ::testing::Test { - protected: - static void SetUpTestCase() { - const unsigned numa_count = Kokkos::hwloc::get_available_numa_count(); - const unsigned cores_per_numa = - Kokkos::hwloc::get_available_cores_per_numa(); - const unsigned threads_per_core = - Kokkos::hwloc::get_available_threads_per_core(); + Kokkos::parallel_reduce( + Kokkos::TeamVectorRange(team, sX), + [=](const int i, SCALAR_TYPE &tmp) { + tmp += n * v.extent(0) + i; + }, + out); - const unsigned threads_count = - std::max(1u, numa_count) * - std::max(2u, (cores_per_numa * threads_per_core) / 2); + Kokkos::single(Kokkos::PerTeam(team), [&]() { v(n) += out; }); + }); - Kokkos::Qthreads::initialize(threads_count); - Kokkos::print_configuration(std::cout, true); + Kokkos::fence(); + auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v); - srand(10231); + SCALAR_TYPE check = 0; + SCALAR_TYPE ref = 0; + for (int i = 0; i < pN; ++i) { + check += v_H(i); + ref += ((sX + i * pN) * (sX + i * pN - 1) - (i * pN * (i * pN - 1))) / 2; + } + ASSERT_EQ(check, ref); } - - static void TearDownTestCase() { Kokkos::Qthreads::finalize(); } }; -} // namespace Test +TEST(TEST_CATEGORY, IncrTest_13b_Hierarchical_Red) { + Hierarchical_Red_B test; + test.run(4, 16); + test.run(2, 39); + test.run(39, 3); +} -#endif +} // namespace Test diff --git a/lib/kokkos/core/unit_test/incremental/Test13c_ParallelRed_ThreadVectorRange.hpp b/lib/kokkos/core/unit_test/incremental/Test13c_ParallelRed_ThreadVectorRange.hpp new file mode 100644 index 0000000000..7df940c58d --- /dev/null +++ b/lib/kokkos/core/unit_test/incremental/Test13c_ParallelRed_ThreadVectorRange.hpp @@ -0,0 +1,112 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// @Kokkos_Feature_Level_Required:13 +// Unit test for hierarchical parallelism +// Create concurrent work hierarchically and verify if +// sum of created processing units corresponds to expected value + +#include +#include + +using SCALAR_TYPE = int; + +namespace Test { + +template +struct Hierarchical_Red_C { + void run(const int pN, const int sX, const int sY) { + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + typedef Kokkos::View viewDataType; + viewDataType v("Vector", pN); + + Kokkos::parallel_for( + "Team", team_policy(pN, Kokkos::AUTO), + KOKKOS_LAMBDA(const member_type &team) { + int n = team.league_rank(); + SCALAR_TYPE out = 0; + + Kokkos::parallel_reduce( + Kokkos::TeamThreadRange(team, sX), + [=](const int i, SCALAR_TYPE &tmp) { + SCALAR_TYPE out_inner = 0; + Kokkos::parallel_reduce( + Kokkos::ThreadVectorRange(team, sY), + [=](const int k, int &tmp_inner) { + tmp_inner += n * sX * v.extent(0) + sX * i + k; + }, + out_inner); + + Kokkos::single(Kokkos::PerThread(team), + [&]() { tmp += out_inner; }); + }, + out); + + Kokkos::single(Kokkos::PerTeam(team), [&]() { v(n) += out; }); + }); + + Kokkos::fence(); + auto v_H = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), v); + + SCALAR_TYPE check = 0; + SCALAR_TYPE ref = 0; + for (int i = 0; i < pN; ++i) { + check += v_H(i); + for (int j = 0; j < sX; ++j) + for (int k = 0; k < sY; ++k) ref += i * sX * pN + sX * j + k; + } + ASSERT_EQ(check, ref); + } +}; + +TEST(TEST_CATEGORY, IncrTest_13c_Hierarchical_Red) { + Hierarchical_Red_C test; + test.run(1, 4, 8); + test.run(2, 39, 12); + test.run(39, 3, 235); +} + +} // namespace Test diff --git a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_BitSet.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Concepts.cpp similarity index 98% rename from lib/kokkos/containers/unit_tests/openmp/TestOpenMP_BitSet.cpp rename to lib/kokkos/core/unit_test/openmp/TestOpenMP_Concepts.cpp index db11017159..5480af5aaf 100644 --- a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_BitSet.cpp +++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Concepts.cpp @@ -1,4 +1,3 @@ - /* //@HEADER // ************************************************************************ @@ -44,4 +43,4 @@ */ #include -#include +#include diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp index 6e7463a33f..7043432517 100644 --- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp +++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp @@ -63,7 +63,7 @@ TEST(openmp, partition_master) { Mutex mtx; int errors = 0; - auto master = [&errors, &mtx](int partition_id, int num_partitions) { + auto master = [&errors, &mtx](int /*partition_id*/, int /*num_partitions*/) { #ifdef KOKKOS_ENABLE_DEPRECATED_CODE const int pool_size = Kokkos::OpenMP::thread_pool_size(); diff --git a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DualView.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_RangePolicyRequire.cpp similarity index 98% rename from lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DualView.cpp rename to lib/kokkos/core/unit_test/openmp/TestOpenMP_RangePolicyRequire.cpp index ed4eb23a8b..284a65a21e 100644 --- a/lib/kokkos/containers/unit_tests/openmp/TestOpenMP_DualView.cpp +++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_RangePolicyRequire.cpp @@ -44,4 +44,4 @@ */ #include -#include +#include diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Team.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Team.cpp index c389ebac37..2409307387 100644 --- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Team.cpp +++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Team.cpp @@ -80,25 +80,25 @@ TEST(TEST_CATEGORY, team_reduce) { } TEST(TEST_CATEGORY, team_broadcast) { - TestTeamBroadcast >::test_teambroadcast(0); - TestTeamBroadcast >::test_teambroadcast(0); + TestTeamBroadcast, + long>::test_teambroadcast(0, 1); + TestTeamBroadcast, + long>::test_teambroadcast(0, 1); - TestTeamBroadcast >::test_teambroadcast(2); - TestTeamBroadcast >::test_teambroadcast(2); + TestTeamBroadcast, + long>::test_teambroadcast(2, 1); + TestTeamBroadcast, + long>::test_teambroadcast(2, 1); - TestTeamBroadcast >::test_teambroadcast(16); - TestTeamBroadcast >::test_teambroadcast(16); + TestTeamBroadcast, + long>::test_teambroadcast(16, 1); + TestTeamBroadcast, + long>::test_teambroadcast(16, 1); - TestTeamBroadcast >:: - test_teambroadcast(1000); - TestTeamBroadcast >:: - test_teambroadcast(1000); + TestTeamBroadcast, + long>::test_teambroadcast(1000, 1); + TestTeamBroadcast, + long>::test_teambroadcast(1000, 1); } } // namespace Test diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamScratch.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamScratch.cpp index 5c283a6226..b42bdf754f 100644 --- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamScratch.cpp +++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamScratch.cpp @@ -58,7 +58,6 @@ TEST(TEST_CATEGORY, team_scratch_request) { } #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) TEST(TEST_CATEGORY, team_lambda_shared_request) { TestLambdaSharedTeam >(); @@ -67,7 +66,6 @@ TEST(TEST_CATEGORY, team_lambda_shared_request) { } TEST(TEST_CATEGORY, scratch_align) { TestScratchAlignment(); } #endif -#endif TEST(TEST_CATEGORY, shmem_size) { TestShmemSize(); } diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Concepts.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Concepts.cpp new file mode 100644 index 0000000000..8896339f99 --- /dev/null +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Concepts.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Crs.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Crs.cpp new file mode 100644 index 0000000000..e69de29bb2 diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_FunctorAnalysis.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_FunctorAnalysis.cpp new file mode 100644 index 0000000000..e69de29bb2 diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_LocalDeepCopy.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_LocalDeepCopy.cpp new file mode 100644 index 0000000000..e69de29bb2 diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_RangePolicyRequire.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_RangePolicyRequire.cpp new file mode 100644 index 0000000000..e69de29bb2 diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Reductions_DeviceView.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Reductions_DeviceView.cpp new file mode 100644 index 0000000000..e69de29bb2 diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SharedAlloc.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SharedAlloc.cpp index aa0d9cfe27..6d5645547b 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SharedAlloc.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SharedAlloc.cpp @@ -47,7 +47,7 @@ namespace Test { -TEST_F(TEST_CATEGORY, impl_shared_alloc) { +TEST(TEST_CATEGORY, impl_shared_alloc) { test_shared_alloc(); } diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp index 6f6255af87..4be6218e23 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp @@ -47,51 +47,51 @@ namespace Test { -TEST_F(TEST_CATEGORY, view_subview_auto_1d_left) { +TEST(TEST_CATEGORY, view_subview_auto_1d_left) { TestViewSubview::test_auto_1d(); } -TEST_F(TEST_CATEGORY, view_subview_auto_1d_right) { +TEST(TEST_CATEGORY, view_subview_auto_1d_right) { TestViewSubview::test_auto_1d(); } -TEST_F(TEST_CATEGORY, view_subview_auto_1d_stride) { +TEST(TEST_CATEGORY, view_subview_auto_1d_stride) { TestViewSubview::test_auto_1d(); } -TEST_F(TEST_CATEGORY, view_subview_assign_strided) { +TEST(TEST_CATEGORY, view_subview_assign_strided) { TestViewSubview::test_1d_strided_assignment(); } -TEST_F(TEST_CATEGORY, view_subview_left_0) { +TEST(TEST_CATEGORY, view_subview_left_0) { TestViewSubview::test_left_0(); } -TEST_F(TEST_CATEGORY, view_subview_left_1) { +TEST(TEST_CATEGORY, view_subview_left_1) { TestViewSubview::test_left_1(); } -TEST_F(TEST_CATEGORY, view_subview_left_2) { +TEST(TEST_CATEGORY, view_subview_left_2) { TestViewSubview::test_left_2(); } -TEST_F(TEST_CATEGORY, view_subview_left_3) { +TEST(TEST_CATEGORY, view_subview_left_3) { TestViewSubview::test_left_3(); } -TEST_F(TEST_CATEGORY, view_subview_right_0) { +TEST(TEST_CATEGORY, view_subview_right_0) { TestViewSubview::test_right_0(); } -TEST_F(TEST_CATEGORY, view_subview_right_1) { +TEST(TEST_CATEGORY, view_subview_right_1) { TestViewSubview::test_right_1(); } -TEST_F(TEST_CATEGORY, view_subview_right_3) { +TEST(TEST_CATEGORY, view_subview_right_3) { TestViewSubview::test_right_3(); } -TEST_F(TEST_CATEGORY, view_static_tests) { +TEST(TEST_CATEGORY, view_static_tests) { TestViewSubview::TestSubviewStaticSizes()(); TestViewSubview::TestSubviewStaticSizes(); TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits >(); @@ -55,7 +55,7 @@ TEST_F(TEST_CATEGORY, view_subview_layoutleft_to_layoutleft) { TEST_EXECSPACE, Kokkos::MemoryTraits >(); } -TEST_F(TEST_CATEGORY, view_subview_layoutright_to_layoutright) { +TEST(TEST_CATEGORY, view_subview_layoutright_to_layoutright) { TestViewSubview::test_layoutright_to_layoutright(); TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits >(); diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c01.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c01.cpp index 953c383bf9..3361efcc16 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c01.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c01.cpp @@ -47,7 +47,7 @@ namespace Test { -TEST_F(TEST_CATEGORY, view_subview_1d_assign) { +TEST(TEST_CATEGORY, view_subview_1d_assign) { TestViewSubview::test_1d_assign(); } diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c02.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c02.cpp index 3a6245e258..c4887cf3db 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c02.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c02.cpp @@ -47,7 +47,7 @@ namespace Test { -TEST_F(TEST_CATEGORY, view_subview_1d_assign_atomic) { +TEST(TEST_CATEGORY, view_subview_1d_assign_atomic) { TestViewSubview::test_1d_assign >(); } diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c03.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c03.cpp index e9e912dd0e..b172b0c619 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c03.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c03.cpp @@ -47,7 +47,7 @@ namespace Test { -TEST_F(TEST_CATEGORY, view_subview_1d_assign_randomaccess) { +TEST(TEST_CATEGORY, view_subview_1d_assign_randomaccess) { TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits >(); } diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c04.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c04.cpp index 0c5b9c8c01..faf0ef7a41 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c04.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c04.cpp @@ -47,7 +47,7 @@ namespace Test { -TEST_F(TEST_CATEGORY, view_subview_2d_from_3d) { +TEST(TEST_CATEGORY, view_subview_2d_from_3d) { TestViewSubview::test_2d_subview_3d(); } diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c05.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c05.cpp index 0e11c637e6..a3fb95fbef 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c05.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c05.cpp @@ -47,7 +47,7 @@ namespace Test { -TEST_F(openmptarget, view_subview_2d_from_3d_atomic) { +TEST(openmptarget, view_subview_2d_from_3d_atomic) { TestViewSubview::test_2d_subview_3d >(); } diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c06.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c06.cpp index e9a30a1835..056b392cd5 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c06.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c06.cpp @@ -47,7 +47,7 @@ namespace Test { -TEST_F(TEST_CATEGORY, view_subview_2d_from_3d_randomaccess) { +TEST(TEST_CATEGORY, view_subview_2d_from_3d_randomaccess) { TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits >(); } diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c07.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c07.cpp index 7d230d7e85..033bce8633 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c07.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c07.cpp @@ -47,7 +47,7 @@ namespace Test { -TEST_F(TEST_CATEGORY, view_subview_3d_from_5d_left) { +TEST(TEST_CATEGORY, view_subview_3d_from_5d_left) { TestViewSubview::test_3d_subview_5d_left(); } diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c08.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c08.cpp index e0b1f17a98..58ef423608 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c08.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c08.cpp @@ -47,7 +47,7 @@ namespace Test { -TEST_F(TEST_CATEGORY, view_subview_3d_from_5d_left_atomic) { +TEST(TEST_CATEGORY, view_subview_3d_from_5d_left_atomic) { TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits >(); } diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c09.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c09.cpp index 0b5d94b527..6e6c2af8e9 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c09.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c09.cpp @@ -47,7 +47,7 @@ namespace Test { -TEST_F(TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess) { +TEST(TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess) { TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits >(); } diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c10.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c10.cpp index da2605da03..2ad95d38cf 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c10.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c10.cpp @@ -47,7 +47,7 @@ namespace Test { -TEST_F(TEST_CATEGORY, view_subview_3d_from_5d_right) { +TEST(TEST_CATEGORY, view_subview_3d_from_5d_right) { TestViewSubview::test_3d_subview_5d_right(); } diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c11.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c11.cpp index 3aa927190c..da8684d21c 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c11.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c11.cpp @@ -47,7 +47,7 @@ namespace Test { -TEST_F(TEST_CATEGORY, view_subview_3d_from_5d_right_atomic) { +TEST(TEST_CATEGORY, view_subview_3d_from_5d_right_atomic) { TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits >(); } diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c12.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c12.cpp index dde0db7dd8..dde7d51762 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c12.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c12.cpp @@ -47,7 +47,7 @@ namespace Test { -TEST_F(TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess) { +TEST(TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess) { TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits >(); } diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c13.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c13.cpp new file mode 100644 index 0000000000..e69de29bb2 diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Team.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Team.cpp index f2d063c25f..74b74d784c 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Team.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Team.cpp @@ -47,7 +47,7 @@ namespace Test { -TEST_F(TEST_CATEGORY, team_for) { +TEST(TEST_CATEGORY, team_for) { TestTeamPolicy >::test_for( 0); TestTeamPolicy >::test_for( @@ -64,7 +64,7 @@ TEST_F(TEST_CATEGORY, team_for) { 1000); } -TEST_F(TEST_CATEGORY, team_reduce) { +TEST(TEST_CATEGORY, team_reduce) { TestTeamPolicy >::test_reduce(0); TestTeamPolicy >(0); TestScanTeam >(0); TestScanTeam >(10); @@ -56,7 +56,7 @@ TEST_F(TEST_CATEGORY, team_scan) { TestScanTeam >(10000); } -TEST_F(TEST_CATEGORY, team_long_reduce) { +TEST(TEST_CATEGORY, team_long_reduce) { TestReduceTeam >(0); TestReduceTeam >(0); TestReduceTeam >(3); @@ -67,7 +67,7 @@ TEST_F(TEST_CATEGORY, team_long_reduce) { 100000); } -TEST_F(TEST_CATEGORY, team_double_reduce) { +TEST(TEST_CATEGORY, team_double_reduce) { TestReduceTeam >(0); TestReduceTeam >(0); TestReduceTeam >(3); diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamScratch.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamScratch.cpp index b0a75432d7..729e359187 100644 --- a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamScratch.cpp +++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamScratch.cpp @@ -47,18 +47,17 @@ namespace Test { -TEST_F(TEST_CATEGORY, team_shared_request) { +TEST(TEST_CATEGORY, team_shared_request) { TestSharedTeam >(); TestSharedTeam >(); } -TEST_F(TEST_CATEGORY, team_scratch_request) { +TEST(TEST_CATEGORY, team_scratch_request) { TestScratchTeam >(); TestScratchTeam >(); } #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) TEST_F(TEST_CATEGORY, team_lambda_shared_request) { TestLambdaSharedTeam >(); @@ -66,11 +65,10 @@ TEST_F(TEST_CATEGORY, team_lambda_shared_request) { Kokkos::Schedule >(); } #endif -#endif -TEST_F(TEST_CATEGORY, shmem_size) { TestShmemSize(); } +TEST(TEST_CATEGORY, shmem_size) { TestShmemSize(); } -TEST_F(TEST_CATEGORY, multi_level_scratch) { +TEST(TEST_CATEGORY, multi_level_scratch) { TestMultiLevelScratchTeam >(); TestMultiLevelScratchTeam - -namespace Test { - -TEST_F(qthreads, atomics) { -#if 0 - const int loop_count = 1e4; - - ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Qthreads >( loop_count, 1 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Qthreads >( loop_count, 2 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Qthreads >( loop_count, 3 ) ) ); - - ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Qthreads >( loop_count, 1 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Qthreads >( loop_count, 2 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Qthreads >( loop_count, 3 ) ) ); - - ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Qthreads >( loop_count, 1 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Qthreads >( loop_count, 2 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Qthreads >( loop_count, 3 ) ) ); - - ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Qthreads >( loop_count, 1 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Qthreads >( loop_count, 2 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Qthreads >( loop_count, 3 ) ) ); - - ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Qthreads >( loop_count, 1 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Qthreads >( loop_count, 2 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Qthreads >( loop_count, 3 ) ) ); - - ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Qthreads >( loop_count, 1 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Qthreads >( loop_count, 2 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Qthreads >( loop_count, 3 ) ) ); - - ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Qthreads >( 100, 1 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Qthreads >( 100, 2 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Qthreads >( 100, 3 ) ) ); - - ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex, Kokkos::Qthreads >( 100, 1 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex, Kokkos::Qthreads >( 100, 2 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex, Kokkos::Qthreads >( 100, 3 ) ) ); - - ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Qthreads >( 100, 1 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Qthreads >( 100, 2 ) ) ); - ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Qthreads >( 100, 3 ) ) ); -#endif -} - -TEST_F(qthreads, atomic_operations) { -#if 0 - const int start = 1; // Avoid zero for division. - const int end = 11; - - for ( int i = start; i < end; ++i ) - { - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Qthreads >( start, end - i, 1 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Qthreads >( start, end - i, 2 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Qthreads >( start, end - i, 3 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Qthreads >( start, end - i, 4 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Qthreads >( start, end - i, 5 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Qthreads >( start, end - i, 6 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Qthreads >( start, end - i, 7 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Qthreads >( start, end - i, 8 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Qthreads >( start, end - i, 9 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Qthreads >( start, end - i, 11 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Qthreads >( start, end - i, 12 ) ) ); - - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Qthreads >( start, end - i, 1 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Qthreads >( start, end - i, 2 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Qthreads >( start, end - i, 3 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Qthreads >( start, end - i, 4 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Qthreads >( start, end - i, 5 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Qthreads >( start, end - i, 6 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Qthreads >( start, end - i, 7 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Qthreads >( start, end - i, 8 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Qthreads >( start, end - i, 9 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Qthreads >( start, end - i, 11 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Qthreads >( start, end - i, 12 ) ) ); - - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Qthreads >( start, end - i, 1 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Qthreads >( start, end - i, 2 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Qthreads >( start, end - i, 3 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Qthreads >( start, end - i, 4 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Qthreads >( start, end - i, 5 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Qthreads >( start, end - i, 6 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Qthreads >( start, end - i, 7 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Qthreads >( start, end - i, 8 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Qthreads >( start, end - i, 9 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Qthreads >( start, end - i, 11 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Qthreads >( start, end - i, 12 ) ) ); - - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Qthreads >( start, end - i, 1 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Qthreads >( start, end - i, 2 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Qthreads >( start, end - i, 3 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Qthreads >( start, end - i, 4 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Qthreads >( start, end - i, 5 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Qthreads >( start, end - i, 6 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Qthreads >( start, end - i, 7 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Qthreads >( start, end - i, 8 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Qthreads >( start, end - i, 9 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Qthreads >( start, end - i, 11 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Qthreads >( start, end - i, 12 ) ) ); - - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Qthreads >( start, end - i, 1 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Qthreads >( start, end - i, 2 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Qthreads >( start, end - i, 3 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Qthreads >( start, end - i, 4 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Qthreads >( start, end - i, 5 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Qthreads >( start, end - i, 6 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Qthreads >( start, end - i, 7 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Qthreads >( start, end - i, 8 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Qthreads >( start, end - i, 9 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Qthreads >( start, end - i, 11 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Qthreads >( start, end - i, 12 ) ) ); - - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Qthreads >( start, end - i, 1 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Qthreads >( start, end - i, 2 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Qthreads >( start, end - i, 3 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Qthreads >( start, end - i, 4 ) ) ); - - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Qthreads >( start, end - i, 1 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Qthreads >( start, end - i, 2 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Qthreads >( start, end - i, 3 ) ) ); - ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Qthreads >( start, end - i, 4 ) ) ); - } -#endif -} - -TEST_F(qthreads, atomic_views_integral) { -#if 0 - const long length = 1000000; - - { - // Integral Types. - ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Qthreads >( length, 1 ) ) ); - ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Qthreads >( length, 2 ) ) ); - ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Qthreads >( length, 3 ) ) ); - ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Qthreads >( length, 4 ) ) ); - ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Qthreads >( length, 5 ) ) ); - ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Qthreads >( length, 6 ) ) ); - ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Qthreads >( length, 7 ) ) ); - ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Qthreads >( length, 8 ) ) ); - } -#endif -} - -TEST_F(qthreads, atomic_views_nonintegral) { -#if 0 - const long length = 1000000; - - { - // Non-Integral Types. - ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Qthreads >( length, 1 ) ) ); - ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Qthreads >( length, 2 ) ) ); - ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Qthreads >( length, 3 ) ) ); - ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Qthreads >( length, 4 ) ) ); - } -#endif -} - -TEST_F(qthreads, atomic_view_api) { -#if 0 - TestAtomicViews::TestAtomicViewAPI< int, Kokkos::Qthreads >(); -#endif -} - -} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Complex.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_Complex.cpp deleted file mode 100644 index 09e1ca3e24..0000000000 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Complex.cpp +++ /dev/null @@ -1,2 +0,0 @@ -#include -#include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Other.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_Other.cpp deleted file mode 100644 index 7d54616613..0000000000 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Other.cpp +++ /dev/null @@ -1,196 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include - -namespace Test { - -TEST_F(qthreads, init) { ; } - -TEST_F(qthreads, md_range) { -#if 0 - TestMDRange_2D< Kokkos::Qthreads >::test_for2( 100, 100 ); - TestMDRange_3D< Kokkos::Qthreads >::test_for3( 100, 100, 100 ); -#endif -} - -TEST_F(qthreads, policy_construction) { -#if 0 - TestRangePolicyConstruction< Kokkos::Qthreads >(); - TestTeamPolicyConstruction< Kokkos::Qthreads >(); -#endif -} - -TEST_F(qthreads, range_tag) { -#if 0 - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_for( 0 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_reduce( 0 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_scan( 0 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_for( 0 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_reduce( 0 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_scan( 0 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_dynamic_policy( 0 ); - - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_for( 2 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_reduce( 2 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_scan( 2 ); - - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_for( 3 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_reduce( 3 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_scan( 3 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_dynamic_policy( 3 ); - - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_for( 1000 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_reduce( 1000 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_scan( 1000 ); - - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_for( 1001 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_reduce( 1001 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_scan( 1001 ); - TestRange< Kokkos::Qthreads, Kokkos::Schedule >::test_dynamic_policy( 1000 ); -#endif -} - -//---------------------------------------------------------------------------- - -TEST_F(qthreads, compiler_macros) { -#if 0 - ASSERT_TRUE( ( TestCompilerMacros::Test< Kokkos::Qthreads >() ) ); -#endif -} - -//---------------------------------------------------------------------------- - -TEST_F(qthreads, memory_pool) { -#if 0 - -#endif -} - -//---------------------------------------------------------------------------- - -#if defined(KOKKOS_ENABLE_TASKDAG) - -TEST_F(qthreads, task_fib) { -#if 0 - const int N = 24 ; // 25 triggers tbd bug on Cuda/Pascal - for ( int i = 0; i < N; ++i ) { - TestTaskScheduler::TestFib< Kokkos::Qthreads >::run( i, ( i + 1 ) * ( i + 1 ) * 10000 ); - } -#endif -} - -TEST_F(qthreads, task_depend) { -#if 0 - for ( int i = 0; i < 25; ++i ) { - TestTaskScheduler::TestTaskDependence< Kokkos::Qthreads >::run( i ); - } -#endif -} - -TEST_F(qthreads, task_team) { -#if 0 - TestTaskScheduler::TestTaskTeam< Kokkos::Qthreads >::run( 1000 ); - //TestTaskScheduler::TestTaskTeamValue< Kokkos::Qthreads >::run( 1000 ); // Put back after testing. -#endif -} - -#endif // #if defined( KOKKOS_ENABLE_TASKDAG ) - -//---------------------------------------------------------------------------- - -#if defined(KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS) - -TEST_F(qthreads, cxx11) { -#if 0 - if ( std::is_same< Kokkos::DefaultExecutionSpace, Kokkos::Qthreads >::value ) { - ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Qthreads >( 1 ) ) ); - ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Qthreads >( 2 ) ) ); - ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Qthreads >( 3 ) ) ); - ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Qthreads >( 4 ) ) ); - } -#endif -} - -#endif - -TEST_F(qthreads, tile_layout) { -#if 0 - TestTile::test< Kokkos::Qthreads, 1, 1 >( 1, 1 ); - TestTile::test< Kokkos::Qthreads, 1, 1 >( 2, 3 ); - TestTile::test< Kokkos::Qthreads, 1, 1 >( 9, 10 ); - - TestTile::test< Kokkos::Qthreads, 2, 2 >( 1, 1 ); - TestTile::test< Kokkos::Qthreads, 2, 2 >( 2, 3 ); - TestTile::test< Kokkos::Qthreads, 2, 2 >( 4, 4 ); - TestTile::test< Kokkos::Qthreads, 2, 2 >( 9, 9 ); - - TestTile::test< Kokkos::Qthreads, 2, 4 >( 9, 9 ); - TestTile::test< Kokkos::Qthreads, 4, 2 >( 9, 9 ); - - TestTile::test< Kokkos::Qthreads, 4, 4 >( 1, 1 ); - TestTile::test< Kokkos::Qthreads, 4, 4 >( 4, 4 ); - TestTile::test< Kokkos::Qthreads, 4, 4 >( 9, 9 ); - TestTile::test< Kokkos::Qthreads, 4, 4 >( 9, 11 ); - - TestTile::test< Kokkos::Qthreads, 8, 8 >( 1, 1 ); - TestTile::test< Kokkos::Qthreads, 8, 8 >( 4, 4 ); - TestTile::test< Kokkos::Qthreads, 8, 8 >( 9, 9 ); - TestTile::test< Kokkos::Qthreads, 8, 8 >( 9, 11 ); -#endif -} - -TEST_F(qthreads, dispatch) { -#if 0 - const int repeat = 100; - for ( int i = 0; i < repeat; ++i ) { - for ( int j = 0; j < repeat; ++j ) { - Kokkos::parallel_for( Kokkos::RangePolicy< Kokkos::Qthreads >( 0, j ) - , KOKKOS_LAMBDA( int ) {} ); - } - } -#endif -} - -} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Reductions.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_Reductions.cpp deleted file mode 100644 index 9e60ad123f..0000000000 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Reductions.cpp +++ /dev/null @@ -1,157 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include - -namespace Test { - -TEST_F(qthreads, long_reduce) { -#if 0 - TestReduce< long, Kokkos::Qthreads >( 0 ); - TestReduce< long, Kokkos::Qthreads >( 1000000 ); -#endif -} - -TEST_F(qthreads, double_reduce) { -#if 0 - TestReduce< double, Kokkos::Qthreads >( 0 ); - TestReduce< double, Kokkos::Qthreads >( 1000000 ); -#endif -} - -TEST_F(qthreads, reducers) { -#if 0 - TestReducers< int, Kokkos::Qthreads >::execute_integer(); - TestReducers< size_t, Kokkos::Qthreads >::execute_integer(); - TestReducers< double, Kokkos::Qthreads >::execute_float(); - TestReducers< Kokkos::complex, Kokkos::Qthreads>::execute_basic(); -#endif -} - -TEST_F(qthreads, long_reduce_dynamic) { -#if 0 - TestReduceDynamic< long, Kokkos::Qthreads >( 0 ); - TestReduceDynamic< long, Kokkos::Qthreads >( 1000000 ); -#endif -} - -TEST_F(qthreads, double_reduce_dynamic) { -#if 0 - TestReduceDynamic< double, Kokkos::Qthreads >( 0 ); - TestReduceDynamic< double, Kokkos::Qthreads >( 1000000 ); -#endif -} - -TEST_F(qthreads, long_reduce_dynamic_view) { -#if 0 - TestReduceDynamicView< long, Kokkos::Qthreads >( 0 ); - TestReduceDynamicView< long, Kokkos::Qthreads >( 1000000 ); -#endif -} - -TEST_F(qthreads, scan) { -#if 0 - TestScan< Kokkos::Qthreads >::test_range( 1, 1000 ); - TestScan< Kokkos::Qthreads >( 0 ); - TestScan< Kokkos::Qthreads >( 100000 ); - TestScan< Kokkos::Qthreads >( 10000000 ); - Kokkos::Qthreads().fence(); -#endif -} - -TEST_F(qthreads, scan_small) { -#if 0 - typedef TestScan< Kokkos::Qthreads, Kokkos::Impl::QthreadsExecUseScanSmall > TestScanFunctor; - - for ( int i = 0; i < 1000; ++i ) { - TestScanFunctor( 10 ); - TestScanFunctor( 10000 ); - } - TestScanFunctor( 1000000 ); - TestScanFunctor( 10000000 ); - - Kokkos::Qthreads().fence(); -#endif -} - -TEST_F(qthreads, team_scan) { -#if 0 - TestScanTeam< Kokkos::Qthreads, Kokkos::Schedule >( 0 ); - TestScanTeam< Kokkos::Qthreads, Kokkos::Schedule >( 0 ); - TestScanTeam< Kokkos::Qthreads, Kokkos::Schedule >( 10 ); - TestScanTeam< Kokkos::Qthreads, Kokkos::Schedule >( 10 ); - TestScanTeam< Kokkos::Qthreads, Kokkos::Schedule >( 10000 ); - TestScanTeam< Kokkos::Qthreads, Kokkos::Schedule >( 10000 ); -#endif -} - -TEST_F(qthreads, team_long_reduce) { -#if 0 - TestReduceTeam< long, Kokkos::Qthreads, Kokkos::Schedule >( 0 ); - TestReduceTeam< long, Kokkos::Qthreads, Kokkos::Schedule >( 0 ); - TestReduceTeam< long, Kokkos::Qthreads, Kokkos::Schedule >( 3 ); - TestReduceTeam< long, Kokkos::Qthreads, Kokkos::Schedule >( 3 ); - TestReduceTeam< long, Kokkos::Qthreads, Kokkos::Schedule >( 100000 ); - TestReduceTeam< long, Kokkos::Qthreads, Kokkos::Schedule >( 100000 ); -#endif -} - -TEST_F(qthreads, team_double_reduce) { -#if 0 - TestReduceTeam< double, Kokkos::Qthreads, Kokkos::Schedule >( 0 ); - TestReduceTeam< double, Kokkos::Qthreads, Kokkos::Schedule >( 0 ); - TestReduceTeam< double, Kokkos::Qthreads, Kokkos::Schedule >( 3 ); - TestReduceTeam< double, Kokkos::Qthreads, Kokkos::Schedule >( 3 ); - TestReduceTeam< double, Kokkos::Qthreads, Kokkos::Schedule >( 100000 ); - TestReduceTeam< double, Kokkos::Qthreads, Kokkos::Schedule >( 100000 ); -#endif -} - -TEST_F(qthreads, reduction_deduction) { -#if 0 - TestCXX11::test_reduction_deduction< Kokkos::Qthreads >(); -#endif -} - -} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c05.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c05.cpp deleted file mode 100644 index 1e6b673662..0000000000 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c05.cpp +++ /dev/null @@ -1,55 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include - -namespace Test { - -TEST_F(qthreads, view_subview_2d_from_3d_atomic) { -#if 0 - TestViewSubview::test_2d_subview_3d< Kokkos::Qthreads, Kokkos::MemoryTraits >(); -#endif -} - -} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c06.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c06.cpp deleted file mode 100644 index b2ef924f87..0000000000 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c06.cpp +++ /dev/null @@ -1,55 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include - -namespace Test { - -TEST_F(qthreads, view_subview_2d_from_3d_randomaccess) { -#if 0 - TestViewSubview::test_2d_subview_3d< Kokkos::Qthreads, Kokkos::MemoryTraits >(); -#endif -} - -} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c08.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c08.cpp deleted file mode 100644 index 0bc591c128..0000000000 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c08.cpp +++ /dev/null @@ -1,55 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include - -namespace Test { - -TEST_F(qthreads, view_subview_3d_from_5d_left_atomic) { -#if 0 - TestViewSubview::test_3d_subview_5d_left< Kokkos::Qthreads, Kokkos::MemoryTraits >(); -#endif -} - -} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c09.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c09.cpp deleted file mode 100644 index 45d878fcea..0000000000 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c09.cpp +++ /dev/null @@ -1,55 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include - -namespace Test { - -TEST_F(qthreads, view_subview_3d_from_5d_left_randomaccess) { -#if 0 - TestViewSubview::test_3d_subview_5d_left< Kokkos::Qthreads, Kokkos::MemoryTraits >(); -#endif -} - -} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c11.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c11.cpp deleted file mode 100644 index 6bfd19ad65..0000000000 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c11.cpp +++ /dev/null @@ -1,55 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include - -namespace Test { - -TEST_F(qthreads, view_subview_3d_from_5d_right_atomic) { -#if 0 - TestViewSubview::test_3d_subview_5d_right< Kokkos::Qthreads, Kokkos::MemoryTraits >(); -#endif -} - -} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c12.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c12.cpp deleted file mode 100644 index 9b6896d3ee..0000000000 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c12.cpp +++ /dev/null @@ -1,55 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include - -namespace Test { - -TEST_F(qthreads, view_subview_3d_from_5d_right_randomaccess) { -#if 0 - TestViewSubview::test_3d_subview_5d_right< Kokkos::Qthreads, Kokkos::MemoryTraits >(); -#endif -} - -} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c13.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c13.cpp deleted file mode 100644 index e03190d514..0000000000 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c13.cpp +++ /dev/null @@ -1,55 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include - -namespace Test { - -TEST_F(qthreads, view_test_unmanaged_subview_reset) { -#if 0 - TestViewSubview::test_unmanaged_subview_reset< TEST_EXECSPACE >(); -#endif -} - -} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c_all.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c_all.cpp deleted file mode 100644 index d8ea958a5d..0000000000 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c_all.cpp +++ /dev/null @@ -1,13 +0,0 @@ -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Team.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_Team.cpp deleted file mode 100644 index 6a4d9323a7..0000000000 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Team.cpp +++ /dev/null @@ -1,136 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include - -namespace Test { - -TEST_F(qthreads, team_tag) { -#if 0 - TestTeamPolicy< Kokkos::Qthreads, Kokkos::Schedule >::test_for( 0 ); - TestTeamPolicy< Kokkos::Qthreads, Kokkos::Schedule >::test_reduce( 0 ); - TestTeamPolicy< Kokkos::Qthreads, Kokkos::Schedule >::test_for( 0 ); - TestTeamPolicy< Kokkos::Qthreads, Kokkos::Schedule >::test_reduce( 0 ); - - TestTeamPolicy< Kokkos::Qthreads, Kokkos::Schedule >::test_for( 2 ); - TestTeamPolicy< Kokkos::Qthreads, Kokkos::Schedule >::test_reduce( 2 ); - TestTeamPolicy< Kokkos::Qthreads, Kokkos::Schedule >::test_for( 2 ); - TestTeamPolicy< Kokkos::Qthreads, Kokkos::Schedule >::test_reduce( 2 ); - - TestTeamPolicy< Kokkos::Qthreads, Kokkos::Schedule >::test_for( 1000 ); - TestTeamPolicy< Kokkos::Qthreads, Kokkos::Schedule >::test_reduce( 1000 ); - TestTeamPolicy< Kokkos::Qthreads, Kokkos::Schedule >::test_for( 1000 ); - TestTeamPolicy< Kokkos::Qthreads, Kokkos::Schedule >::test_reduce( 1000 ); -#endif -} - -TEST_F(qthreads, team_shared_request) { -#if 0 - TestSharedTeam< Kokkos::Qthreads, Kokkos::Schedule >(); - TestSharedTeam< Kokkos::Qthreads, Kokkos::Schedule >(); -#endif -} - -TEST_F(qthreads, team_scratch_request) { -#if 0 - TestScratchTeam< Kokkos::Qthreads, Kokkos::Schedule >(); - TestScratchTeam< Kokkos::Qthreads, Kokkos::Schedule >(); -#endif -} - -#if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -TEST_F(qthreads, team_lambda_shared_request) { -#if 0 - TestLambdaSharedTeam< Kokkos::HostSpace, Kokkos::Qthreads, Kokkos::Schedule >(); - TestLambdaSharedTeam< Kokkos::HostSpace, Kokkos::Qthreads, Kokkos::Schedule >(); -#endif -} -#endif - -TEST_F(qthreads, shmem_size) { -#if 0 - TestShmemSize< Kokkos::Qthreads >(); -#endif -} - -TEST_F(qthreads, multi_level_scratch) { -#if 0 - TestMultiLevelScratchTeam< Kokkos::Qthreads, Kokkos::Schedule >(); - TestMultiLevelScratchTeam< Kokkos::Qthreads, Kokkos::Schedule >(); -#endif -} - -TEST_F(qthreads, team_vector) { -#if 0 - ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Qthreads >( 0 ) ) ); - ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Qthreads >( 1 ) ) ); - ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Qthreads >( 2 ) ) ); - ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Qthreads >( 3 ) ) ); - ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Qthreads >( 4 ) ) ); - ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Qthreads >( 5 ) ) ); - ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Qthreads >( 6 ) ) ); - ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Qthreads >( 7 ) ) ); - ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Qthreads >( 8 ) ) ); - ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Qthreads >( 9 ) ) ); - ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Qthreads >( 10 ) ) ); -#endif -} - -#ifdef KOKKOS_COMPILER_GNU -#if (KOKKOS_COMPILER_GNU == 472) -#define SKIP_TEST -#endif -#endif - -#ifndef SKIP_TEST -TEST_F(qthreads, triple_nested_parallelism) { -#if 0 - TestTripleNestedReduce< double, Kokkos::Qthreads >( 8192, 2048, 32, 32 ); - TestTripleNestedReduce< double, Kokkos::Qthreads >( 8192, 2048, 32, 16 ); - TestTripleNestedReduce< double, Kokkos::Qthreads >( 8192, 2048, 16, 16 ); -#endif -} -#endif - -} // namespace Test diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_ViewAPI_a.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_ViewAPI_a.cpp deleted file mode 100644 index fad6473d20..0000000000 --- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_ViewAPI_a.cpp +++ /dev/null @@ -1,56 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 3.0 -// Copyright (2020) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#include - -namespace Test { - -TEST_F(qthreads, impl_view_mapping_a) { -#if 0 - test_view_mapping< Kokkos::Qthreads >(); - test_view_mapping_operator< Kokkos::Qthreads >(); -#endif -} - -} // namespace Test diff --git a/lib/kokkos/containers/unit_tests/serial/TestSerial_BitSet.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Concepts.cpp similarity index 98% rename from lib/kokkos/containers/unit_tests/serial/TestSerial_BitSet.cpp rename to lib/kokkos/core/unit_test/serial/TestSerial_Concepts.cpp index 322e88a6af..aa2c1577ce 100644 --- a/lib/kokkos/containers/unit_tests/serial/TestSerial_BitSet.cpp +++ b/lib/kokkos/core/unit_test/serial/TestSerial_Concepts.cpp @@ -1,4 +1,3 @@ - /* //@HEADER // ************************************************************************ @@ -44,4 +43,4 @@ */ #include -#include +#include diff --git a/lib/kokkos/containers/unit_tests/serial/TestSerial_DualView.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_RangePolicyRequire.cpp similarity index 98% rename from lib/kokkos/containers/unit_tests/serial/TestSerial_DualView.cpp rename to lib/kokkos/core/unit_test/serial/TestSerial_RangePolicyRequire.cpp index c1646ed13b..dcc77054d6 100644 --- a/lib/kokkos/containers/unit_tests/serial/TestSerial_DualView.cpp +++ b/lib/kokkos/core/unit_test/serial/TestSerial_RangePolicyRequire.cpp @@ -44,4 +44,4 @@ */ #include -#include +#include diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Team.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Team.cpp index e85ea86f3f..1ee6946810 100644 --- a/lib/kokkos/core/unit_test/serial/TestSerial_Team.cpp +++ b/lib/kokkos/core/unit_test/serial/TestSerial_Team.cpp @@ -79,26 +79,87 @@ TEST(TEST_CATEGORY, team_reduce) { Kokkos::Schedule >::test_reduce(1000); } -TEST(TEST_CATEGORY, team_broadcast) { - TestTeamBroadcast >::test_teambroadcast(0); - TestTeamBroadcast >::test_teambroadcast(0); - - TestTeamBroadcast >::test_teambroadcast(2); - TestTeamBroadcast >::test_teambroadcast(2); - - TestTeamBroadcast >::test_teambroadcast(16); - TestTeamBroadcast >::test_teambroadcast(16); - - TestTeamBroadcast >:: - test_teambroadcast(1000); - TestTeamBroadcast >:: - test_teambroadcast(1000); +TEST(TEST_CATEGORY, team_broadcast_long) { + TestTeamBroadcast, + long>::test_teambroadcast(0, 1); + TestTeamBroadcast, + long>::test_teambroadcast(0, 1); + + TestTeamBroadcast, + long>::test_teambroadcast(2, 1); + TestTeamBroadcast, + long>::test_teambroadcast(2, 1); + + TestTeamBroadcast, + long>::test_teambroadcast(16, 1); + TestTeamBroadcast, + long>::test_teambroadcast(16, 1); + + TestTeamBroadcast, + long>::test_teambroadcast(1000, 1); + TestTeamBroadcast, + long>::test_teambroadcast(1000, 1); +} + +TEST(TEST_CATEGORY, team_broadcast_char) { + TestTeamBroadcast, + unsigned char>::test_teambroadcast(0, 1); + TestTeamBroadcast, + unsigned char>::test_teambroadcast(0, 1); + + TestTeamBroadcast, + unsigned char>::test_teambroadcast(2, 1); + TestTeamBroadcast, + unsigned char>::test_teambroadcast(2, 1); + + TestTeamBroadcast, + unsigned char>::test_teambroadcast(16, 1); + TestTeamBroadcast, + unsigned char>::test_teambroadcast(16, 1); +} + +TEST(TEST_CATEGORY, team_broadcast_float) { + TestTeamBroadcast, + float>::test_teambroadcast(0, 1.3); + TestTeamBroadcast, + float>::test_teambroadcast(0, 1.3); + + TestTeamBroadcast, + float>::test_teambroadcast(2, 1.3); + TestTeamBroadcast, + float>::test_teambroadcast(2, 1.3); + + TestTeamBroadcast, + float>::test_teambroadcast(16, 1.3); + TestTeamBroadcast, + float>::test_teambroadcast(16, 1.3); + + TestTeamBroadcast, + float>::test_teambroadcast(1000, 1.3); + TestTeamBroadcast, + float>::test_teambroadcast(1000, 1.3); +} + +TEST(TEST_CATEGORY, team_broadcast_double) { + TestTeamBroadcast, + double>::test_teambroadcast(0, 1.3); + TestTeamBroadcast, + double>::test_teambroadcast(0, 1.3); + + TestTeamBroadcast, + double>::test_teambroadcast(2, 1.3); + TestTeamBroadcast, + double>::test_teambroadcast(2, 1.3); + + TestTeamBroadcast, + double>::test_teambroadcast(16, 1.3); + TestTeamBroadcast, + double>::test_teambroadcast(16, 1.3); + + TestTeamBroadcast, + double>::test_teambroadcast(1000, 1.3); + TestTeamBroadcast, + double>::test_teambroadcast(1000, 1.3); } } // namespace Test diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_TeamScratch.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_TeamScratch.cpp index e70b3e34d6..5d10c0c5e9 100644 --- a/lib/kokkos/core/unit_test/serial/TestSerial_TeamScratch.cpp +++ b/lib/kokkos/core/unit_test/serial/TestSerial_TeamScratch.cpp @@ -58,7 +58,6 @@ TEST(TEST_CATEGORY, team_scratch_request) { } #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) TEST(TEST_CATEGORY, team_lambda_shared_request) { TestLambdaSharedTeam >(); @@ -68,7 +67,6 @@ TEST(TEST_CATEGORY, team_lambda_shared_request) { TEST(TEST_CATEGORY, scratch_align) { TestScratchAlignment(); } #endif -#endif TEST(TEST_CATEGORY, shmem_size) { TestShmemSize(); } diff --git a/lib/kokkos/core/unit_test/standalone/Makefile b/lib/kokkos/core/unit_test/standalone/Makefile index c910cc5fd1..d60422233d 100644 --- a/lib/kokkos/core/unit_test/standalone/Makefile +++ b/lib/kokkos/core/unit_test/standalone/Makefile @@ -9,7 +9,6 @@ ifndef KOKKOS_PATH endif SRC = $(wildcard $(MAKEFILE_PATH)*.cpp) -SRC += $(MAKEFILE_PATH)/../TestStackTrace.cpp HEADERS = $(wildcard $(MAKEFILE_PATH)*.hpp) HEADERS = $(wildcard $(MAKEFILE_PATH)/../*.hpp) @@ -42,7 +41,7 @@ include $(KOKKOS_PATH)/Makefile.kokkos build: $(EXE) $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS) gtest-all.o - $(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) gtest-all.o -o $(EXE) + $(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) gtest-all.o -lpthread -o $(EXE) clean: kokkos-clean rm -f *.o *.cuda *.host diff --git a/lib/kokkos/core/unit_test/standalone/UnitTestMainInit.cpp b/lib/kokkos/core/unit_test/standalone/UnitTestMainInit.cpp index 8f8bac7b23..c5d4a36677 100644 --- a/lib/kokkos/core/unit_test/standalone/UnitTestMainInit.cpp +++ b/lib/kokkos/core/unit_test/standalone/UnitTestMainInit.cpp @@ -62,12 +62,15 @@ #ifdef KOKKOS_ENABLE_HPX #include #endif +#ifdef KOKKOS_ENABLE_OPENMPTARGET +#include +#endif #ifndef TEST_EXECSPACE #ifdef KOKKOS_ENABLE_SERIAL #include #endif #endif -#include +#include int main(int argc, char *argv[]) { Kokkos::initialize(argc, argv); diff --git a/lib/kokkos/containers/unit_tests/threads/TestThreads_BitSet.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_Concepts.cpp similarity index 98% rename from lib/kokkos/containers/unit_tests/threads/TestThreads_BitSet.cpp rename to lib/kokkos/core/unit_test/threads/TestThreads_Concepts.cpp index ec93bb121c..ed2d61ed3b 100644 --- a/lib/kokkos/containers/unit_tests/threads/TestThreads_BitSet.cpp +++ b/lib/kokkos/core/unit_test/threads/TestThreads_Concepts.cpp @@ -1,4 +1,3 @@ - /* //@HEADER // ************************************************************************ @@ -44,4 +43,4 @@ */ #include -#include +#include diff --git a/lib/kokkos/containers/unit_tests/threads/TestThreads_DualView.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_RangePolicyRequire.cpp similarity index 98% rename from lib/kokkos/containers/unit_tests/threads/TestThreads_DualView.cpp rename to lib/kokkos/core/unit_test/threads/TestThreads_RangePolicyRequire.cpp index f6967bf0d4..7a10b82658 100644 --- a/lib/kokkos/containers/unit_tests/threads/TestThreads_DualView.cpp +++ b/lib/kokkos/core/unit_test/threads/TestThreads_RangePolicyRequire.cpp @@ -44,4 +44,4 @@ */ #include -#include +#include diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_Team.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_Team.cpp index b931c5cb61..5d2e360734 100644 --- a/lib/kokkos/core/unit_test/threads/TestThreads_Team.cpp +++ b/lib/kokkos/core/unit_test/threads/TestThreads_Team.cpp @@ -80,25 +80,25 @@ TEST(TEST_CATEGORY, team_reduce) { } TEST(TEST_CATEGORY, team_broadcast) { - TestTeamBroadcast >::test_teambroadcast(0); - TestTeamBroadcast >::test_teambroadcast(0); + TestTeamBroadcast, + long>::test_teambroadcast(0, 1); + TestTeamBroadcast, + long>::test_teambroadcast(0, 1); - TestTeamBroadcast >::test_teambroadcast(2); - TestTeamBroadcast >::test_teambroadcast(2); + TestTeamBroadcast, + long>::test_teambroadcast(2, 1); + TestTeamBroadcast, + long>::test_teambroadcast(2, 1); - TestTeamBroadcast >::test_teambroadcast(16); - TestTeamBroadcast >::test_teambroadcast(16); + TestTeamBroadcast, + long>::test_teambroadcast(16, 1); + TestTeamBroadcast, + long>::test_teambroadcast(16, 1); - TestTeamBroadcast >:: - test_teambroadcast(1000); - TestTeamBroadcast >:: - test_teambroadcast(1000); + TestTeamBroadcast, + long>::test_teambroadcast(1000, 1); + TestTeamBroadcast, + long>::test_teambroadcast(1000, 1); } } // namespace Test diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_TeamScratch.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_TeamScratch.cpp index d793a9050f..a37369fc04 100644 --- a/lib/kokkos/core/unit_test/threads/TestThreads_TeamScratch.cpp +++ b/lib/kokkos/core/unit_test/threads/TestThreads_TeamScratch.cpp @@ -58,7 +58,6 @@ TEST(TEST_CATEGORY, team_scratch_request) { } #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) -#if !defined(KOKKOS_ENABLE_CUDA) || (8000 <= CUDA_VERSION) TEST(TEST_CATEGORY, team_lambda_shared_request) { TestLambdaSharedTeam >(); @@ -68,7 +67,6 @@ TEST(TEST_CATEGORY, team_lambda_shared_request) { TEST(TEST_CATEGORY, scratch_align) { TestScratchAlignment(); } #endif -#endif TEST(TEST_CATEGORY, shmem_size) { TestShmemSize(); } diff --git a/lib/kokkos/example/CMakeLists.txt b/lib/kokkos/example/CMakeLists.txt index c7d6099546..34157329d0 100644 --- a/lib/kokkos/example/CMakeLists.txt +++ b/lib/kokkos/example/CMakeLists.txt @@ -2,19 +2,11 @@ # Subpackage name must match what appears in kokkos/cmake/Dependencies.cmake # -#KOKKOS_SUBPACKAGE(Example) +KOKKOS_SUBPACKAGE(Example) -#KOKKOS_ADD_EXAMPLE_DIRECTORIES(query_device) -#KOKKOS_ADD_EXAMPLE_DIRECTORIES(fixture) -#KOKKOS_ADD_EXAMPLE_DIRECTORIES(feint) -#KOKKOS_ADD_EXAMPLE_DIRECTORIES(fenl) -#KOKKOS_ADD_EXAMPLE_DIRECTORIES(multi_fem) -#KOKKOS_ADD_EXAMPLE_DIRECTORIES(md_skeleton) -#KOKKOS_ADD_EXAMPLE_DIRECTORIES(global_2_local_ids) -#KOKKOS_ADD_EXAMPLE_DIRECTORIES(grow_array) -#KOKKOS_ADD_EXAMPLE_DIRECTORIES(sort_array) -#if(NOT Kokkos_ENABLE_CUDA) -#KOKKOS_ADD_EXAMPLE_DIRECTORIES(tutorial) -#endif() -#KOKKOS_SUBPACKAGE_POSTPROCESS() +KOKKOS_ADD_EXAMPLE_DIRECTORIES(query_device) +if(NOT Kokkos_ENABLE_CUDA) + KOKKOS_ADD_EXAMPLE_DIRECTORIES(tutorial) +endif() +KOKKOS_SUBPACKAGE_POSTPROCESS() diff --git a/lib/kokkos/example/README b/lib/kokkos/example/README index ec64004842..6686051244 100644 --- a/lib/kokkos/example/README +++ b/lib/kokkos/example/README @@ -5,12 +5,5 @@ Tpetra. MANIFEST: - - common: Header files used by different examples - - feint: Unstructured finite-element method - - fixture: Some other finite-element method example - - global_2_local_ids: Example of global-to-local index lookup - - grow_array: Parallel dynamic memory allocation - - md_skeleton: Molecular dynamics - query_device: Kokkos' HWLOC wrapper for querying device topology - - sort_array: Parallel sort - tutorial: Kokkos tutorial (START HERE) diff --git a/lib/kokkos/example/build_cmake_in_tree/cmake_example.cpp b/lib/kokkos/example/build_cmake_in_tree/cmake_example.cpp index c6bbaeca81..63875d013f 100644 --- a/lib/kokkos/example/build_cmake_in_tree/cmake_example.cpp +++ b/lib/kokkos/example/build_cmake_in_tree/cmake_example.cpp @@ -57,7 +57,7 @@ int main(int argc, char* argv[]) { exit(1); } - const long n = strtol(argv[1], NULL, 10); + const long n = strtol(argv[1], nullptr, 10); printf("Number of even integers from 0 to %ld\n", n - 1); diff --git a/lib/kokkos/example/build_cmake_installed/cmake_example.cpp b/lib/kokkos/example/build_cmake_installed/cmake_example.cpp index c6bbaeca81..63875d013f 100644 --- a/lib/kokkos/example/build_cmake_installed/cmake_example.cpp +++ b/lib/kokkos/example/build_cmake_installed/cmake_example.cpp @@ -57,7 +57,7 @@ int main(int argc, char* argv[]) { exit(1); } - const long n = strtol(argv[1], NULL, 10); + const long n = strtol(argv[1], nullptr, 10); printf("Number of even integers from 0 to %ld\n", n - 1); diff --git a/lib/kokkos/example/cmake/Dependencies.cmake b/lib/kokkos/example/cmake/Dependencies.cmake deleted file mode 100644 index 741db6a0c4..0000000000 --- a/lib/kokkos/example/cmake/Dependencies.cmake +++ /dev/null @@ -1,3 +0,0 @@ -TRIBITS_PACKAGE_DEFINE_DEPENDENCIES( - TEST_OPTIONAL_TPLS CUSPARSE MKL HPX - ) diff --git a/lib/kokkos/example/query_device/query_device.cpp b/lib/kokkos/example/query_device/query_device.cpp index 0ce7fc9eca..a563b06b28 100644 --- a/lib/kokkos/example/query_device/query_device.cpp +++ b/lib/kokkos/example/query_device/query_device.cpp @@ -59,6 +59,8 @@ int main(int argc, char** argv) { std::ostringstream msg; + (void)argc; + (void)argv; #if defined(KOKKOS_ENABLE_MPI) MPI_Init(&argc, &argv); diff --git a/lib/kokkos/example/tutorial/CMakeLists.txt b/lib/kokkos/example/tutorial/CMakeLists.txt index 2d8259506a..fd471fa6be 100644 --- a/lib/kokkos/example/tutorial/CMakeLists.txt +++ b/lib/kokkos/example/tutorial/CMakeLists.txt @@ -8,11 +8,9 @@ KOKKOS_ADD_EXAMPLE_DIRECTORIES(06_simple_mdrangepolicy) KOKKOS_ADD_EXAMPLE_DIRECTORIES(Advanced_Views) KOKKOS_ADD_EXAMPLE_DIRECTORIES(Hierarchical_Parallelism) -IF (Kokkos_ENABLE_CXX11) - KOKKOS_ADD_EXAMPLE_DIRECTORIES(01_hello_world_lambda) - KOKKOS_ADD_EXAMPLE_DIRECTORIES(02_simple_reduce_lambda) - KOKKOS_ADD_EXAMPLE_DIRECTORIES(03_simple_view_lambda) -ENDIF () +KOKKOS_ADD_EXAMPLE_DIRECTORIES(01_hello_world_lambda) +KOKKOS_ADD_EXAMPLE_DIRECTORIES(02_simple_reduce_lambda) +KOKKOS_ADD_EXAMPLE_DIRECTORIES(03_simple_view_lambda) diff --git a/lib/kokkos/example/tutorial/README b/lib/kokkos/example/tutorial/README index 4ba0b3a5d9..c46ace0d11 100644 --- a/lib/kokkos/example/tutorial/README +++ b/lib/kokkos/example/tutorial/README @@ -2,16 +2,11 @@ Build the examples by typing in each directory: make -j 16 To specify a target device: -make openmp -j 16 -make pthreads -j 16 -make serial -j 16 -make cuda -j 16 +KOKKOS_DEVICES=OpenMP make -j 16 +KOKKOS_DEVICES=Pthread make -j 16 +KOKKOS_DEVICES=Serial make -j 16 +KOKKOS_DEVICES=Cuda make -j 16 -The lambda variants can not be build with CUDA=yes at the moment, since -CUDA does not support lambdas from the host. Some of the advanced topics try to highlight performance impacts by timing different variants of doing the same thing. -Also some of the advanced topics (in particular hierarchical parallelism) -require C++11 even with out using host side lambdas. CUDA 6.5 can be used -to compile those. diff --git a/lib/kokkos/example/virtual_functions/Makefile b/lib/kokkos/example/virtual_functions/Makefile index 06186786c2..fbc54510da 100644 --- a/lib/kokkos/example/virtual_functions/Makefile +++ b/lib/kokkos/example/virtual_functions/Makefile @@ -1,5 +1,5 @@ KOKKOS_DEVICES=Cuda -KOKKOS_CUDA_OPTIONS=enable_lambda +KOKKOS_CUDA_OPTIONS=enable_lambda,rdc KOKKOS_ARCH = "SNB,Kepler35" #KOKKOS_DEVICES=OpenMP diff --git a/lib/kokkos/generate_makefile.bash b/lib/kokkos/generate_makefile.bash index 7ef477b9f2..555f0b30a1 100755 --- a/lib/kokkos/generate_makefile.bash +++ b/lib/kokkos/generate_makefile.bash @@ -1,6 +1,166 @@ #!/bin/bash -KOKKOS_DEVICES="" +update_kokkos_devices() { + SEARCH_TEXT="*$1*" + if [[ $KOKKOS_DEVICES == $SEARCH_TEXT ]]; then + echo kokkos devices already includes $SEARCH_TEXT + else + if [ "$KOKKOS_DEVICES" = "" ]; then + KOKKOS_DEVICES="$1" + echo reseting kokkos devices to $KOKKOS_DEVICES + else + KOKKOS_DEVICES="${KOKKOS_DEVICES},$1" + echo appending to kokkos devices $KOKKOS_DEVICES + fi + fi +} + +get_kokkos_device_list() { + KOKKOS_DEVICE_CMD= + PARSE_DEVICES_LST=$(echo $KOKKOS_DEVICES | tr "," "\n") + PARSE_DEVICES_LST=$(echo $PARSE_DEVICES_LST | tr "_" "\n") + for DEVICE_ in $PARSE_DEVICES_LST + do + UC_DEVICE=$(echo $DEVICE_ | tr "[:lower:]" "[:upper:]") + KOKKOS_DEVICE_CMD="-DKokkos_ENABLE_${UC_DEVICE}=ON ${KOKKOS_DEVICE_CMD}" + done +} + +get_kokkos_arch_list() { + KOKKOS_ARCH_CMD= + PARSE_ARCH_LST=$(echo $KOKKOS_ARCH | tr "," "\n") + for ARCH_ in $PARSE_ARCH_LST + do + UC_ARCH=$(echo $ARCH_ | tr "[:lower:]" "[:upper:]") + KOKKOS_ARCH_CMD="-DKokkos_ARCH_${UC_ARCH}=ON ${KOKKOS_ARCH_CMD}" + done +} + +get_kokkos_cuda_option_list() { + echo parsing KOKKOS_CUDA_OPTIONS=$KOKKOS_CUDA_OPTIONS + KOKKOS_CUDA_OPTION_CMD= + PARSE_CUDA_LST=$(echo $KOKKOS_CUDA_OPTIONS | tr "," "\n") + for CUDA_ in $PARSE_CUDA_LST + do + CUDA_OPT_NAME= + if [ "${CUDA_}" == "enable_lambda" ]; then + CUDA_OPT_NAME=CUDA_LAMBDA + elif [ "${CUDA_}" == "rdc" ]; then + CUDA_OPT_NAME=CUDA_RELOCATABLE_DEVICE_CODE + elif [ "${CUDA_}" == "force_uvm" ]; then + CUDA_OPT_NAME=CUDA_UVM + elif [ "${CUDA_}" == "use_ldg" ]; then + CUDA_OPT_NAME=CUDA_LDG_INTRINSIC + else + echo "${CUDA_} is not a valid cuda options..." + fi + if [ "${CUDA_OPT_NAME}" != "" ]; then + KOKKOS_CUDA_OPTION_CMD="-DKokkos_ENABLE_${CUDA_OPT_NAME}=ON ${KOKKOS_CUDA_OPTION_CMD}" + fi + done +} + +get_kokkos_option_list() { + echo parsing KOKKOS_OPTIONS=$KOKKOS_OPTIONS + KOKKOS_OPTION_CMD= + PARSE_OPTIONS_LST=$(echo $KOKKOS_OPTIONS | tr "," "\n") + for OPT_ in $PARSE_OPTIONS_LST + do + UC_OPT_=$(echo $OPT_ | tr "[:lower:]" "[:upper:]") + if [[ "$UC_OPT_" == *DISABLE* ]]; then + FLIP_OPT_=${UC_OPT_/DISABLE/ENABLE} + KOKKOS_OPTION_CMD="-DKokkos_${FLIP_OPT_}=OFF ${KOKKOS_OPTION_CMD}" + elif [[ "$UC_OPT_" == *ENABLE* ]]; then + KOKKOS_OPTION_CMD="-DKokkos_${UC_OPT_}=ON ${KOKKOS_OPTION_CMD}" + else + KOKKOS_OPTION_CMD="-DKokkos_ENABLE_${UC_OPT_}=ON ${KOKKOS_OPTION_CMD}" + fi + done +} + +display_help_text() { + + echo "Kokkos configure options:" + echo "" + echo "--kokkos-path=/Path/To/Kokkos: Path to the Kokkos root directory." + echo "--prefix=/Install/Path: Path to install the Kokkos library." + echo "" + echo "--with-cuda[=/Path/To/Cuda]: Enable Cuda and set path to Cuda Toolkit." + echo "--with-openmp: Enable OpenMP backend." + echo "--with-pthread: Enable Pthreads backend." + echo "--with-serial: Enable Serial backend." + echo "--with-devices: Explicitly add a set of backends." + echo "" + echo "--arch=[OPT]: Set target architectures. Options are:" + echo " [AMD]" + echo " AMDAVX = AMD CPU" + echo " EPYC = AMD EPYC Zen-Core CPU" + echo " [ARM]" + echo " ARMv80 = ARMv8.0 Compatible CPU" + echo " ARMv81 = ARMv8.1 Compatible CPU" + echo " ARMv8-ThunderX = ARMv8 Cavium ThunderX CPU" + echo " ARMv8-TX2 = ARMv8 Cavium ThunderX2 CPU" + echo " [IBM]" + echo " BGQ = IBM Blue Gene Q" + echo " Power7 = IBM POWER7 and POWER7+ CPUs" + echo " Power8 = IBM POWER8 CPUs" + echo " Power9 = IBM POWER9 CPUs" + echo " [Intel]" + echo " WSM = Intel Westmere CPUs" + echo " SNB = Intel Sandy/Ivy Bridge CPUs" + echo " HSW = Intel Haswell CPUs" + echo " BDW = Intel Broadwell Xeon E-class CPUs" + echo " SKX = Intel Sky Lake Xeon E-class HPC CPUs (AVX512)" + echo " [Intel Xeon Phi]" + echo " KNC = Intel Knights Corner Xeon Phi" + echo " KNL = Intel Knights Landing Xeon Phi" + echo " [NVIDIA]" + echo " Kepler30 = NVIDIA Kepler generation CC 3.0" + echo " Kepler32 = NVIDIA Kepler generation CC 3.2" + echo " Kepler35 = NVIDIA Kepler generation CC 3.5" + echo " Kepler37 = NVIDIA Kepler generation CC 3.7" + echo " Maxwell50 = NVIDIA Maxwell generation CC 5.0" + echo " Maxwell52 = NVIDIA Maxwell generation CC 5.2" + echo " Maxwell53 = NVIDIA Maxwell generation CC 5.3" + echo " Pascal60 = NVIDIA Pascal generation CC 6.0" + echo " Pascal61 = NVIDIA Pascal generation CC 6.1" + echo " Volta70 = NVIDIA Volta generation CC 7.0" + echo " Volta72 = NVIDIA Volta generation CC 7.2" + echo "" + echo "--compiler=/Path/To/Compiler Set the compiler." + echo "--debug,-dbg: Enable Debugging." + echo "--disable-tests Disable compilation of unit tests (enabled by default)" + echo "--cxxflags=[FLAGS] Overwrite CXXFLAGS for library build and test" + echo " build. This will still set certain required" + echo " flags via KOKKOS_CXXFLAGS (such as -fopenmp," + echo " --std=c++11, etc.)." + echo "--cxxstandard=[FLAGS] Overwrite KOKKOS_CXX_STANDARD for library build and test" + echo " c++11 (default), c++14, c++17, c++1y, c++1z, c++2a" + echo "--ldflags=[FLAGS] Overwrite LDFLAGS for library build and test" + echo " build. This will still set certain required" + echo " flags via KOKKOS_LDFLAGS (such as -fopenmp," + echo " -lpthread, etc.)." + echo "--with-gtest=/Path/To/Gtest: Set path to gtest. (Used in unit and performance" + echo " tests.)" + echo "--with-hwloc=/Path/To/Hwloc: Set path to hwloc library." + echo "--with-memkind=/Path/To/MemKind: Set path to memkind library." + echo "--with-options=[OPT]: Additional options to Kokkos:" + echo " compiler_warnings" + echo " aggressive_vectorization = add ivdep on loops" + echo " disable_profiling = do not compile with profiling hooks" + echo " " + echo "--with-cuda-options=[OPT]: Additional options to CUDA:" + echo " force_uvm, use_ldg, enable_lambda, rdc" + echo "--with-hpx-options=[OPT]: Additional options to HPX:" + echo " enable_async_dispatch" + echo "--gcc-toolchain=/Path/To/GccRoot: Set the gcc toolchain to use with clang (e.g. /usr)" + echo "--make-j=[NUM]: DEPRECATED: call make with appropriate" + echo " -j flag" + +} + +KOKKOS_DO_TESTS=ON +KOKKOS_DO_EXAMPLES=OFF while [[ $# > 0 ]] do @@ -17,68 +177,84 @@ do PREFIX="${key#*=}" ;; --with-cuda) - KOKKOS_DEVICES="${KOKKOS_DEVICES},Cuda" + update_kokkos_devices Cuda CUDA_PATH_NVCC=$(command -v nvcc) CUDA_PATH=${CUDA_PATH_NVCC%/bin/nvcc} ;; # Catch this before '--with-cuda*' --with-cuda-options*) - KOKKOS_CUDA_OPT="${key#*=}" + KOKKOS_CUDA_OPTIONS="${key#*=}" ;; --with-cuda*) - KOKKOS_DEVICES="${KOKKOS_DEVICES},Cuda" + update_kokkos_devices Cuda CUDA_PATH="${key#*=}" ;; --with-openmp) - KOKKOS_DEVICES="${KOKKOS_DEVICES},OpenMP" + update_kokkos_devices OpenMP ;; --with-pthread) - KOKKOS_DEVICES="${KOKKOS_DEVICES},Pthread" + update_kokkos_devices Pthread ;; --with-serial) - KOKKOS_DEVICES="${KOKKOS_DEVICES},Serial" + update_kokkos_devices Serial ;; --with-hpx-options*) KOKKOS_HPX_OPT="${key#*=}" ;; --with-hpx*) - KOKKOS_DEVICES="${KOKKOS_DEVICES},HPX" + update_kokkos_devices HPX if [ -z "$HPX_PATH" ]; then HPX_PATH="${key#*=}" fi ;; --with-devices*) DEVICES="${key#*=}" - KOKKOS_DEVICES="${KOKKOS_DEVICES},${DEVICES}" + PARSE_DEVICES=$(echo $DEVICES | tr "," "\n") + for DEVICE_ in $PARSE_DEVICES + do + update_kokkos_devices $DEVICE_ + done ;; --with-gtest*) GTEST_PATH="${key#*=}" ;; --with-hwloc*) + KOKKOS_HWLOC=ON HWLOC_PATH="${key#*=}" ;; --with-memkind*) + KOKKOS_MEMKIND=ON MEMKIND_PATH="${key#*=}" ;; --arch*) KOKKOS_ARCH="${key#*=}" ;; --cxxflags*) - CXXFLAGS="${key#*=}" + KOKKOS_CXXFLAGS="${key#*=}" + KOKKOS_CXXFLAGS=${KOKKOS_CXXFLAGS//,/ } ;; --cxxstandard*) KOKKOS_CXX_STANDARD="${key#*=}" ;; --ldflags*) - LDFLAGS="${key#*=}" + KOKKOS_LDFLAGS="${key#*=}" ;; --debug|-dbg) - KOKKOS_DEBUG=yes + KOKKOS_DEBUG=ON ;; --make-j*) echo "Warning: ${key} is deprecated" echo "Call make with appropriate -j flag" ;; + --disable-tests) + KOKKOS_DO_TESTS=OFF + ;; + --no-examples) + KOKKOS_DO_EXAMPLES=OFF + ;; + --enable-examples) + KOKKOS_DO_EXAMPLES=ON + ;; --compiler*) COMPILER="${key#*=}" CNUM=$(command -v ${COMPILER} 2>&1 >/dev/null | grep "no ${COMPILER}" | wc -l) @@ -102,87 +278,13 @@ do COMPILER=${COMPDIR}/${COMPNAME} ;; --with-options*) - KOKKOS_OPT="${key#*=}" + KOKKOS_OPTIONS="${key#*=}" ;; --gcc-toolchain*) KOKKOS_GCC_TOOLCHAIN="${key#*=}" ;; --help) - echo "Kokkos configure options:" - echo "" - echo "--kokkos-path=/Path/To/Kokkos: Path to the Kokkos root directory." - echo "--prefix=/Install/Path: Path to install the Kokkos library." - echo "" - echo "--with-cuda[=/Path/To/Cuda]: Enable Cuda and set path to Cuda Toolkit." - echo "--with-openmp: Enable OpenMP backend." - echo "--with-pthread: Enable Pthreads backend." - echo "--with-serial: Enable Serial backend." - echo "--with-devices: Explicitly add a set of backends." - echo "" - echo "--arch=[OPT]: Set target architectures. Options are:" - echo " [AMD]" - echo " AMDAVX = AMD CPU" - echo " EPYC = AMD EPYC Zen-Core CPU" - echo " [ARM]" - echo " ARMv80 = ARMv8.0 Compatible CPU" - echo " ARMv81 = ARMv8.1 Compatible CPU" - echo " ARMv8-ThunderX = ARMv8 Cavium ThunderX CPU" - echo " ARMv8-TX2 = ARMv8 Cavium ThunderX2 CPU" - echo " [IBM]" - echo " BGQ = IBM Blue Gene Q" - echo " Power7 = IBM POWER7 and POWER7+ CPUs" - echo " Power8 = IBM POWER8 CPUs" - echo " Power9 = IBM POWER9 CPUs" - echo " [Intel]" - echo " WSM = Intel Westmere CPUs" - echo " SNB = Intel Sandy/Ivy Bridge CPUs" - echo " HSW = Intel Haswell CPUs" - echo " BDW = Intel Broadwell Xeon E-class CPUs" - echo " SKX = Intel Sky Lake Xeon E-class HPC CPUs (AVX512)" - echo " [Intel Xeon Phi]" - echo " KNC = Intel Knights Corner Xeon Phi" - echo " KNL = Intel Knights Landing Xeon Phi" - echo " [NVIDIA]" - echo " Kepler30 = NVIDIA Kepler generation CC 3.0" - echo " Kepler32 = NVIDIA Kepler generation CC 3.2" - echo " Kepler35 = NVIDIA Kepler generation CC 3.5" - echo " Kepler37 = NVIDIA Kepler generation CC 3.7" - echo " Maxwell50 = NVIDIA Maxwell generation CC 5.0" - echo " Maxwell52 = NVIDIA Maxwell generation CC 5.2" - echo " Maxwell53 = NVIDIA Maxwell generation CC 5.3" - echo " Pascal60 = NVIDIA Pascal generation CC 6.0" - echo " Pascal61 = NVIDIA Pascal generation CC 6.1" - echo " Volta70 = NVIDIA Volta generation CC 7.0" - echo " Volta72 = NVIDIA Volta generation CC 7.2" - echo "" - echo "--compiler=/Path/To/Compiler Set the compiler." - echo "--debug,-dbg: Enable Debugging." - echo "--cxxflags=[FLAGS] Overwrite CXXFLAGS for library build and test" - echo " build. This will still set certain required" - echo " flags via KOKKOS_CXXFLAGS (such as -fopenmp," - echo " --std=c++11, etc.)." - echo "--cxxstandard=[FLAGS] Overwrite KOKKOS_CXX_STANDARD for library build and test" - echo " c++11 (default), c++14, c++17, c++1y, c++1z, c++2a" - echo "--ldflags=[FLAGS] Overwrite LDFLAGS for library build and test" - echo " build. This will still set certain required" - echo " flags via KOKKOS_LDFLAGS (such as -fopenmp," - echo " -lpthread, etc.)." - echo "--with-gtest=/Path/To/Gtest: Set path to gtest. (Used in unit and performance" - echo " tests.)" - echo "--with-hwloc=/Path/To/Hwloc: Set path to hwloc library." - echo "--with-memkind=/Path/To/MemKind: Set path to memkind library." - echo "--with-options=[OPT]: Additional options to Kokkos:" - echo " compiler_warnings" - echo " aggressive_vectorization = add ivdep on loops" - echo " disable_profiling = do not compile with profiling hooks" - echo " " - echo "--with-cuda-options=[OPT]: Additional options to CUDA:" - echo " force_uvm, use_ldg, enable_lambda, rdc, enable_constexpr" - echo "--with-hpx-options=[OPT]: Additional options to HPX:" - echo " enable_async_dispatch" - echo "--gcc-toolchain=/Path/To/GccRoot: Set the gcc toolchain to use with clang (e.g. /usr)" - echo "--make-j=[NUM]: DEPRECATED: call make with appropriate" - echo " -j flag" + display_help_text exit 0 ;; *) @@ -193,265 +295,79 @@ do shift done -# Remove leading ',' from KOKKOS_DEVICES. -KOKKOS_DEVICES=$(echo $KOKKOS_DEVICES | sed 's/^,//') -# If KOKKOS_PATH undefined, assume parent dir of this script is the KOKKOS_PATH. -if [ -z "$KOKKOS_PATH" ]; then - KOKKOS_PATH=$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd ) +if [ "$COMPILER" == "" ]; then + COMPILER_CMD= else - # Ensure KOKKOS_PATH is abs path - KOKKOS_PATH=$( cd $KOKKOS_PATH && pwd ) -fi - -if [ "${KOKKOS_PATH}" = "${PWD}" ] || [ "${KOKKOS_PATH}" = "${PWD}/" ]; then - echo "Running generate_makefile.bash in the Kokkos root directory is not allowed" - exit -fi - -KOKKOS_SRC_PATH=${KOKKOS_PATH} - -KOKKOS_SETTINGS="KOKKOS_SRC_PATH=${KOKKOS_SRC_PATH}" - -# The double [[ ]] in the elif branch is not a typo -if [ ${#COMPILER} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} CXX=${COMPILER}" -elif - [ ${#COMPILER} -eq 0 ] && [[ ${KOKKOS_DEVICES} =~ .*Cuda.* ]]; then - COMPILER="${KOKKOS_PATH}/bin/nvcc_wrapper" - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} CXX=${COMPILER}" -fi - -if [ ${#KOKKOS_DEVICES} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_DEVICES=${KOKKOS_DEVICES}" -fi - -if [ ${#KOKKOS_ARCH} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_ARCH=${KOKKOS_ARCH}" -fi - -if [ ${#KOKKOS_DEBUG} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_DEBUG=${KOKKOS_DEBUG}" -fi - -if [ ${#CUDA_PATH} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} CUDA_PATH=${CUDA_PATH}" -fi - -if [ ${#CXXFLAGS} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} CXXFLAGS=\"${CXXFLAGS}\"" -fi - -if [ ${#KOKKOS_CXX_STANDARD} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_CXX_STANDARD=\"${KOKKOS_CXX_STANDARD}\"" -fi - -if [ ${#LDFLAGS} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} LDFLAGS=\"${LDFLAGS}\"" + COMPILER_CMD=-DCMAKE_CXX_COMPILER=$COMPILER fi -if [ ${#GTEST_PATH} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} GTEST_PATH=${GTEST_PATH}" +if [ "$KOKKOS_DEBUG" == "ON" ]; then + KOKKOS_DEBUG_CMD=-DCMAKE_BUILD_TYPE=DEBUG else - GTEST_PATH=${KOKKOS_PATH}/tpls/gtest - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} GTEST_PATH=${GTEST_PATH}" + KOKKOS_DEBUG_CMD=-DCMAKE_BUILD_TYPE=RELEASE fi -if [ ${#HWLOC_PATH} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} HWLOC_PATH=${HWLOC_PATH}" - KOKKOS_USE_TPLS="${KOKKOS_USE_TPLS},hwloc" +if [ "$KOKKOS_HWLOC" == "ON" ]; then + KOKKOS_HWLOC_CMD=-DKokkos_ENABLE_HWLOC=ON + if [ "$HWLOC_PATH" != "" ]; then + KOKKOS_HWLOC_PATH_CMD=-DHWLOC_ROOT=$HWLOC_PATH + fi +else + KOKKOS_HWLOC_CMD= fi -if [ ${#MEMKIND_PATH} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} MEMKIND_PATH=${MEMKIND_PATH}" - KOKKOS_USE_TPLS="${KOKKOS_USE_TPLS},experimental_memkind" +if [ "$KOKKOS_MEMKIND" == "ON" ]; then + KOKKOS_MEMKIND_CMD=-DKokkos_ENABLE_MEMKIND=ON + if [ "$MEMKIND_PATH" != "" ]; then + KOKKOS_MEMKIND_PATH_CMD=-DMEMKIND_ROOT=$MEMKIND_PATH + fi +else + KOKKOS_MEMKIND_CMD= fi -if [ ${#KOKKOS_USE_TPLS} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_USE_TPLS=${KOKKOS_USE_TPLS}" +if [ ! -e ${KOKKOS_PATH}/CMakeLists.txt ]; then + if [ "${KOKKOS_PATH}" == "" ]; then + CM_SCRIPT=$0 + KOKKOS_PATH=`dirname $CM_SCRIPT` + if [ ! -e ${KOKKOS_PATH}/CMakeLists.txt ]; then + echo "${KOKKOS_PATH} repository appears to not be complete. please verify and try again" + exit 0 + fi + else + echo "KOKKOS_PATH does not appear to be set properly. please specify in location of CMakeLists.txt" + display_help_text + exit 0 + fi fi -if [ ${#HPX_PATH} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} HPX_PATH=${HPX_PATH}" +get_kokkos_device_list +get_kokkos_option_list +get_kokkos_arch_list +get_kokkos_cuda_option_list + +## if HPX is enabled, we need to enforce cxx standard = 14 +if [[ ${KOKKOS_DEVICE_CMD} == *Kokkos_ENABLE_HPX* ]]; then + if [ "${KOKKOS_CXX_STANDARD}" == "" ] || [ ${#KOKKOS_CXX_STANDARD} -lt 14 ]; then + echo CXX Standard must be 14 or higher for HPX to work. + KOKKOS_CXX_STANDARD=14 + fi fi -if [ ${#KOKKOS_OPT} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_OPTIONS=${KOKKOS_OPT}" +if [ "$KOKKOS_CXX_STANDARD" == "" ]; then + STANDARD_CMD= +else + STANDARD_CMD=-DKokkos_CXX_STANDARD=${KOKKOS_CXX_STANDARD} fi -if [ ${#KOKKOS_CUDA_OPT} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_CUDA_OPTIONS=${KOKKOS_CUDA_OPT}" -fi +if [[ ${COMPILER} == *clang* ]]; then + gcc_path=$(which g++ | awk --field-separator='/bin/g++' '{printf $1}' ) + KOKKOS_CXXFLAGS="${KOKKOS_CXXFLAGS} --gcc-toolchain=${gcc_path}" -if [ ${#KOKKOS_HPX_OPT} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_HPX_OPTIONS=${KOKKOS_HPX_OPT}" + if [ ! "${CUDA_PATH}" == "" ]; then + KOKKOS_CXXFLAGS="${KOKKOS_CXXFLAGS} --cuda-path=${CUDA_PATH}" + fi fi - -if [ ${#KOKKOS_GCC_TOOLCHAIN} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_INTERNAL_GCC_TOOLCHAIN=${KOKKOS_GCC_TOOLCHAIN}" -fi - -KOKKOS_SETTINGS_NO_KOKKOS_PATH="${KOKKOS_SETTINGS}" - - -gen_makefile=Makefile.kokkos -mkdir -p core -mkdir -p core/unit_test -mkdir -p core/perf_test -mkdir -p containers -mkdir -p containers/unit_tests -mkdir -p containers/performance_tests -mkdir -p algorithms -mkdir -p algorithms/unit_tests -mkdir -p algorithms/performance_tests -mkdir -p example -mkdir -p example/fixture -mkdir -p example/feint -mkdir -p example/fenl -mkdir -p example/make_buildlink -mkdir -p example/tutorial - -KOKKOS_SETTINGS="${KOKKOS_SETTINGS_NO_KOKKOS_PATH} KOKKOS_PATH=${KOKKOS_PATH}" - -# Generate subdirectory makefiles. -echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > core/unit_test/Makefile -echo "" >> core/unit_test/Makefile -echo "all:" >> core/unit_test/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS}" >> core/unit_test/Makefile -echo "" >> core/unit_test/Makefile -echo "test: all" >> core/unit_test/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS} test" >> core/unit_test/Makefile -echo "" >> core/unit_test/Makefile -echo "clean:" >> core/unit_test/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS} clean" >> core/unit_test/Makefile - -echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > core/perf_test/Makefile -echo "" >> core/perf_test/Makefile -echo "all:" >> core/perf_test/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS}" >> core/perf_test/Makefile -echo "" >> core/perf_test/Makefile -echo "test: all" >> core/perf_test/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS} test" >> core/perf_test/Makefile -echo "" >> core/perf_test/Makefile -echo "clean:" >> core/perf_test/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS} clean" >> core/perf_test/Makefile - -echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > containers/unit_tests/Makefile -echo "" >> containers/unit_tests/Makefile -echo "all:" >> containers/unit_tests/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS}" >> containers/unit_tests/Makefile -echo "" >> containers/unit_tests/Makefile -echo "test: all" >> containers/unit_tests/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS} test" >> containers/unit_tests/Makefile -echo "" >> containers/unit_tests/Makefile -echo "clean:" >> containers/unit_tests/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS} clean" >> containers/unit_tests/Makefile - -echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > containers/performance_tests/Makefile -echo "" >> containers/performance_tests/Makefile -echo "all:" >> containers/performance_tests/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS}" >> containers/performance_tests/Makefile -echo "" >> containers/performance_tests/Makefile -echo "test: all" >> containers/performance_tests/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS} test" >> containers/performance_tests/Makefile -echo "" >> containers/performance_tests/Makefile -echo "clean:" >> containers/performance_tests/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS} clean" >> containers/performance_tests/Makefile - -echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > algorithms/unit_tests/Makefile -echo "" >> algorithms/unit_tests/Makefile -echo "all:" >> algorithms/unit_tests/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS}" >> algorithms/unit_tests/Makefile -echo "" >> algorithms/unit_tests/Makefile -echo "test: all" >> algorithms/unit_tests/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS} test" >> algorithms/unit_tests/Makefile -echo "" >> algorithms/unit_tests/Makefile -echo "clean:" >> algorithms/unit_tests/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS} clean" >> algorithms/unit_tests/Makefile - -echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/fixture/Makefile -echo "" >> example/fixture/Makefile -echo "all:" >> example/fixture/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS}" >> example/fixture/Makefile -echo "" >> example/fixture/Makefile -echo "test: all" >> example/fixture/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS} test" >> example/fixture/Makefile -echo "" >> example/fixture/Makefile -echo "clean:" >> example/fixture/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS} clean" >> example/fixture/Makefile - -echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/feint/Makefile -echo "" >> example/feint/Makefile -echo "all:" >> example/feint/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS}" >> example/feint/Makefile -echo "" >> example/feint/Makefile -echo "test: all" >> example/feint/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS} test" >> example/feint/Makefile -echo "" >> example/feint/Makefile -echo "clean:" >> example/feint/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS} clean" >> example/feint/Makefile - -echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/fenl/Makefile -echo "" >> example/fenl/Makefile -echo "all:" >> example/fenl/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS}" >> example/fenl/Makefile -echo "" >> example/fenl/Makefile -echo "test: all" >> example/fenl/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS} test" >> example/fenl/Makefile -echo "" >> example/fenl/Makefile -echo "clean:" >> example/fenl/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS} clean" >> example/fenl/Makefile - -echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/make_buildlink/Makefile -echo "" >> example/make_buildlink/Makefile -echo "build:" >> example/make_buildlink/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/make_buildlink/Makefile ${KOKKOS_SETTINGS} build" >> example/make_buildlink/Makefile -echo "" >> example/make_buildlink/Makefile -echo "test: build" >> example/make_buildlink/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/make_buildlink/Makefile ${KOKKOS_SETTINGS} test" >> example/make_buildlink/Makefile -echo "" >> example/make_buildlink/Makefile -echo "clean:" >> example/make_buildlink/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/make_buildlink/Makefile ${KOKKOS_SETTINGS} clean" >> example/make_buildlink/Makefile - -echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/tutorial/Makefile -echo "" >> example/tutorial/Makefile -echo "build:" >> example/tutorial/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} build">> example/tutorial/Makefile -echo "" >> example/tutorial/Makefile -echo "test: build" >> example/tutorial/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} test" >> example/tutorial/Makefile -echo "" >> example/tutorial/Makefile -echo "clean:" >> example/tutorial/Makefile -echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} clean" >> example/tutorial/Makefile - -# Generate top level directory makefile. -echo "Generating Makefiles with options " ${KOKKOS_SETTINGS} -echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > Makefile -echo "" >> Makefile -echo "build-test:" >> Makefile -echo -e "\t\$(MAKE) -C core/unit_test" >> Makefile -echo -e "\t\$(MAKE) -C core/perf_test" >> Makefile -echo -e "\t\$(MAKE) -C containers/unit_tests" >> Makefile -echo -e "\t\$(MAKE) -C containers/performance_tests" >> Makefile -echo -e "\t\$(MAKE) -C algorithms/unit_tests" >> Makefile -echo "" >> Makefile -echo "test: build-test" >> Makefile -echo -e "\t\$(MAKE) -C core/unit_test test" >> Makefile -echo -e "\t\$(MAKE) -C core/perf_test test" >> Makefile -echo -e "\t\$(MAKE) -C containers/unit_tests test" >> Makefile -echo -e "\t\$(MAKE) -C containers/performance_tests test" >> Makefile -echo -e "\t\$(MAKE) -C algorithms/unit_tests test" >> Makefile -echo "" >> Makefile -echo "unit-tests-only:" >> Makefile -echo -e "\t\$(MAKE) -C core/unit_test test" >> Makefile -echo -e "\t\$(MAKE) -C containers/unit_tests test" >> Makefile -echo -e "\t\$(MAKE) -C algorithms/unit_tests test" >> Makefile -echo "" >> Makefile - -echo "clean:" >> Makefile -echo -e "\t\$(MAKE) -C core/unit_test clean" >> Makefile -echo -e "\t\$(MAKE) -C core/perf_test clean" >> Makefile -echo -e "\t\$(MAKE) -C containers/unit_tests clean" >> Makefile -echo -e "\t\$(MAKE) -C containers/performance_tests clean" >> Makefile -echo -e "\t\$(MAKE) -C algorithms/unit_tests clean" >> Makefile - + +echo cmake $COMPILER_CMD -DCMAKE_CXX_FLAGS="${KOKKOS_CXXFLAGS}" -DCMAKE_EXE_LINKER_FLAGS="${KOKKOS_LDFLAGS}" -DCMAKE_INSTALL_PREFIX=${PREFIX} ${KOKKOS_DEVICE_CMD} ${KOKKOS_ARCH_CMD} -DKokkos_ENABLE_TESTS=${KOKKOS_DO_TESTS} -DKokkos_ENABLE_EXAMPLES=${KOKKOS_DO_EXAMPLES} ${KOKKOS_OPTION_CMD} ${KOKKOS_CUDA_OPTION_CMD} -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_CXX_EXTENSIONS=OFF ${STANDARD_CMD} ${KOKKOS_DEBUG_CMD} ${KOKKOS_HWLOC_CMD} ${KOKKOS_HWLOC_PATH_CMD} ${KOKKOS_MEMKIND_CMD} ${KOKKOS_MEMKIND_PATH_CMD} ${KOKKOS_PATH} +cmake $COMPILER_CMD -DCMAKE_CXX_FLAGS="${KOKKOS_CXXFLAGS//\"}" -DCMAKE_EXE_LINKER_FLAGS="${KOKKOS_LDFLAGS//\"}" -DCMAKE_INSTALL_PREFIX=${PREFIX} ${KOKKOS_DEVICE_CMD} ${KOKKOS_ARCH_CMD} -DKokkos_ENABLE_TESTS=${KOKKOS_DO_TESTS} -DKokkos_ENABLE_EXAMPLES=${KOKKOS_DO_EXAMPLES} ${KOKKOS_OPTION_CMD} ${KOKKOS_CUDA_OPTION_CMD} -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_CXX_EXTENSIONS=OFF ${STANDARD_CMD} ${KOKKOS_DEBUG_CMD} ${KOKKOS_HWLOC_CMD} ${KOKKOS_HWLOC_PATH_CMD} ${KOKKOS_MEMKIND_CMD} ${KOKKOS_MEMKIND_PATH_CMD} ${KOKKOS_PATH} diff --git a/lib/kokkos/gnu_generate_makefile.bash b/lib/kokkos/gnu_generate_makefile.bash new file mode 100755 index 0000000000..42b26bf4a4 --- /dev/null +++ b/lib/kokkos/gnu_generate_makefile.bash @@ -0,0 +1,484 @@ +#!/bin/bash + +KOKKOS_DEVICES="" + +KOKKOS_DO_EXAMPLES="1" + +while [[ $# > 0 ]] +do + key="$1" + + case $key in + --kokkos-path*) + KOKKOS_PATH="${key#*=}" + ;; + --hpx-path*) + HPX_PATH="${key#*=}" + ;; + --prefix*) + PREFIX="${key#*=}" + ;; + --with-cuda) + KOKKOS_DEVICES="${KOKKOS_DEVICES},Cuda" + CUDA_PATH_NVCC=$(command -v nvcc) + CUDA_PATH=${CUDA_PATH_NVCC%/bin/nvcc} + ;; + # Catch this before '--with-cuda*' + --with-cuda-options*) + KOKKOS_CUDA_OPT="${key#*=}" + ;; + --with-cuda*) + KOKKOS_DEVICES="${KOKKOS_DEVICES},Cuda" + CUDA_PATH="${key#*=}" + ;; + --with-openmp) + KOKKOS_DEVICES="${KOKKOS_DEVICES},OpenMP" + ;; + --with-pthread) + KOKKOS_DEVICES="${KOKKOS_DEVICES},Pthread" + ;; + --with-serial) + KOKKOS_DEVICES="${KOKKOS_DEVICES},Serial" + ;; + --with-hpx-options*) + KOKKOS_HPX_OPT="${key#*=}" + ;; + --with-hpx*) + KOKKOS_DEVICES="${KOKKOS_DEVICES},HPX" + if [ -z "$HPX_PATH" ]; then + HPX_PATH="${key#*=}" + fi + ;; + --with-devices*) + DEVICES="${key#*=}" + KOKKOS_DEVICES="${KOKKOS_DEVICES},${DEVICES}" + ;; + --with-gtest*) + GTEST_PATH="${key#*=}" + ;; + --with-hwloc*) + HWLOC_PATH="${key#*=}" + ;; + --with-memkind*) + MEMKIND_PATH="${key#*=}" + ;; + --arch*) + KOKKOS_ARCH="${key#*=}" + ;; + --cxxflags*) + CXXFLAGS="${key#*=}" + ;; + --cxxstandard*) + KOKKOS_CXX_STANDARD="${key#*=}" + ;; + --ldflags*) + LDFLAGS="${key#*=}" + ;; + --debug|-dbg) + KOKKOS_DEBUG=yes + ;; + --make-j*) + echo "Warning: ${key} is deprecated" + echo "Call make with appropriate -j flag" + ;; + --no-examples) + KOKKOS_DO_EXAMPLES="0" + ;; + --compiler*) + COMPILER="${key#*=}" + CNUM=$(command -v ${COMPILER} 2>&1 >/dev/null | grep "no ${COMPILER}" | wc -l) + if [ ${CNUM} -gt 0 ]; then + echo "Invalid compiler by --compiler command: '${COMPILER}'" + exit + fi + if [[ ! -n ${COMPILER} ]]; then + echo "Empty compiler specified by --compiler command." + exit + fi + CNUM=$(command -v ${COMPILER} | grep ${COMPILER} | wc -l) + if [ ${CNUM} -eq 0 ]; then + echo "Invalid compiler by --compiler command: '${COMPILER}'" + exit + fi + # ... valid compiler, ensure absolute path set + WCOMPATH=$(command -v $COMPILER) + COMPDIR=$(dirname $WCOMPATH) + COMPNAME=$(basename $WCOMPATH) + COMPILER=${COMPDIR}/${COMPNAME} + ;; + --with-options*) + KOKKOS_OPT="${key#*=}" + ;; + --gcc-toolchain*) + KOKKOS_GCC_TOOLCHAIN="${key#*=}" + ;; + --help) + echo "Kokkos configure options:" + echo "" + echo "--kokkos-path=/Path/To/Kokkos: Path to the Kokkos root directory." + echo "--prefix=/Install/Path: Path to install the Kokkos library." + echo "" + echo "--with-cuda[=/Path/To/Cuda]: Enable Cuda and set path to Cuda Toolkit." + echo "--with-openmp: Enable OpenMP backend." + echo "--with-pthread: Enable Pthreads backend." + echo "--with-serial: Enable Serial backend." + echo "--with-devices: Explicitly add a set of backends." + echo "" + echo "--arch=[OPT]: Set target architectures. Options are:" + echo " [AMD]" + echo " AMDAVX = AMD CPU" + echo " EPYC = AMD EPYC Zen-Core CPU" + echo " [ARM]" + echo " ARMv80 = ARMv8.0 Compatible CPU" + echo " ARMv81 = ARMv8.1 Compatible CPU" + echo " ARMv8-ThunderX = ARMv8 Cavium ThunderX CPU" + echo " ARMv8-TX2 = ARMv8 Cavium ThunderX2 CPU" + echo " [IBM]" + echo " BGQ = IBM Blue Gene Q" + echo " Power7 = IBM POWER7 and POWER7+ CPUs" + echo " Power8 = IBM POWER8 CPUs" + echo " Power9 = IBM POWER9 CPUs" + echo " [Intel]" + echo " WSM = Intel Westmere CPUs" + echo " SNB = Intel Sandy/Ivy Bridge CPUs" + echo " HSW = Intel Haswell CPUs" + echo " BDW = Intel Broadwell Xeon E-class CPUs" + echo " SKX = Intel Sky Lake Xeon E-class HPC CPUs (AVX512)" + echo " [Intel Xeon Phi]" + echo " KNC = Intel Knights Corner Xeon Phi" + echo " KNL = Intel Knights Landing Xeon Phi" + echo " [NVIDIA]" + echo " Kepler30 = NVIDIA Kepler generation CC 3.0" + echo " Kepler32 = NVIDIA Kepler generation CC 3.2" + echo " Kepler35 = NVIDIA Kepler generation CC 3.5" + echo " Kepler37 = NVIDIA Kepler generation CC 3.7" + echo " Maxwell50 = NVIDIA Maxwell generation CC 5.0" + echo " Maxwell52 = NVIDIA Maxwell generation CC 5.2" + echo " Maxwell53 = NVIDIA Maxwell generation CC 5.3" + echo " Pascal60 = NVIDIA Pascal generation CC 6.0" + echo " Pascal61 = NVIDIA Pascal generation CC 6.1" + echo " Volta70 = NVIDIA Volta generation CC 7.0" + echo " Volta72 = NVIDIA Volta generation CC 7.2" + echo "" + echo "--compiler=/Path/To/Compiler Set the compiler." + echo "--debug,-dbg: Enable Debugging." + echo "--cxxflags=[FLAGS] Overwrite CXXFLAGS for library build and test" + echo " build. This will still set certain required" + echo " flags via KOKKOS_CXXFLAGS (such as -fopenmp," + echo " --std=c++11, etc.)." + echo "--cxxstandard=[FLAGS] Overwrite KOKKOS_CXX_STANDARD for library build and test" + echo " c++11 (default), c++14, c++17, c++1y, c++1z, c++2a" + echo "--ldflags=[FLAGS] Overwrite LDFLAGS for library build and test" + echo " build. This will still set certain required" + echo " flags via KOKKOS_LDFLAGS (such as -fopenmp," + echo " -lpthread, etc.)." + echo "--with-gtest=/Path/To/Gtest: Set path to gtest. (Used in unit and performance" + echo " tests.)" + echo "--with-hwloc=/Path/To/Hwloc: Set path to hwloc library." + echo "--with-memkind=/Path/To/MemKind: Set path to memkind library." + echo "--with-options=[OPT]: Additional options to Kokkos:" + echo " compiler_warnings" + echo " aggressive_vectorization = add ivdep on loops" + echo " disable_profiling = do not compile with profiling hooks" + echo " " + echo "--with-cuda-options=[OPT]: Additional options to CUDA:" + echo " force_uvm, use_ldg, enable_lambda, rdc, enable_constexpr" + echo "--with-hpx-options=[OPT]: Additional options to HPX:" + echo " enable_async_dispatch" + echo "--gcc-toolchain=/Path/To/GccRoot: Set the gcc toolchain to use with clang (e.g. /usr)" + echo "--make-j=[NUM]: DEPRECATED: call make with appropriate" + echo " -j flag" + exit 0 + ;; + *) + echo "warning: ignoring unknown option $key" + ;; + esac + + shift +done + +# Remove leading ',' from KOKKOS_DEVICES. +KOKKOS_DEVICES=$(echo $KOKKOS_DEVICES | sed 's/^,//') + +# If KOKKOS_PATH undefined, assume parent dir of this script is the KOKKOS_PATH. +if [ -z "$KOKKOS_PATH" ]; then + KOKKOS_PATH=$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd ) +else + # Ensure KOKKOS_PATH is abs path + KOKKOS_PATH=$( cd $KOKKOS_PATH && pwd ) +fi + +if [ "${KOKKOS_PATH}" = "${PWD}" ] || [ "${KOKKOS_PATH}" = "${PWD}/" ]; then + echo "Running generate_makefile.bash in the Kokkos root directory is not allowed" + exit +fi + +KOKKOS_SRC_PATH=${KOKKOS_PATH} + +KOKKOS_SETTINGS="KOKKOS_SRC_PATH=${KOKKOS_SRC_PATH}" + +# The double [[ ]] in the elif branch is not a typo +if [ ${#COMPILER} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} CXX=${COMPILER}" +elif + [ ${#COMPILER} -eq 0 ] && [[ ${KOKKOS_DEVICES} =~ .*Cuda.* ]]; then + COMPILER="${KOKKOS_PATH}/bin/nvcc_wrapper" + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} CXX=${COMPILER}" +fi + +if [ ${#KOKKOS_DEVICES} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_DEVICES=${KOKKOS_DEVICES}" +fi + +if [ ${#KOKKOS_ARCH} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_ARCH=${KOKKOS_ARCH}" +fi + +if [ ${#KOKKOS_DEBUG} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_DEBUG=${KOKKOS_DEBUG}" +fi + +if [ ${#CUDA_PATH} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} CUDA_PATH=${CUDA_PATH}" +fi + +if [ ${#CXXFLAGS} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} CXXFLAGS=\"${CXXFLAGS}\"" +fi + +if [ ${#KOKKOS_CXX_STANDARD} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_CXX_STANDARD=\"${KOKKOS_CXX_STANDARD}\"" +fi + +if [ ${#LDFLAGS} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} LDFLAGS=\"${LDFLAGS}\"" +fi + +if [ ${#GTEST_PATH} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} GTEST_PATH=${GTEST_PATH}" +else + GTEST_PATH=${KOKKOS_PATH}/tpls/gtest + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} GTEST_PATH=${GTEST_PATH}" +fi + +if [ ${#HWLOC_PATH} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} HWLOC_PATH=${HWLOC_PATH}" + KOKKOS_USE_TPLS="${KOKKOS_USE_TPLS},hwloc" +fi + +if [ ${#MEMKIND_PATH} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} MEMKIND_PATH=${MEMKIND_PATH}" + KOKKOS_USE_TPLS="${KOKKOS_USE_TPLS},experimental_memkind" +fi + +if [ ${#KOKKOS_USE_TPLS} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_USE_TPLS=${KOKKOS_USE_TPLS}" +fi + +if [ ${#HPX_PATH} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} HPX_PATH=${HPX_PATH}" +fi + +if [ ${#KOKKOS_OPT} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_OPTIONS=${KOKKOS_OPT}" +fi + +if [ ${#KOKKOS_CUDA_OPT} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_CUDA_OPTIONS=${KOKKOS_CUDA_OPT}" +fi + +if [ ${#KOKKOS_HPX_OPT} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_HPX_OPTIONS=${KOKKOS_HPX_OPT}" +fi + +if [ ${#KOKKOS_GCC_TOOLCHAIN} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_INTERNAL_GCC_TOOLCHAIN=${KOKKOS_GCC_TOOLCHAIN}" +fi + +KOKKOS_SETTINGS_NO_KOKKOS_PATH="${KOKKOS_SETTINGS}" + + +gen_makefile=Makefile.kokkos +mkdir -p core +mkdir -p core/unit_test +mkdir -p core/perf_test +mkdir -p containers +mkdir -p containers/unit_tests +mkdir -p containers/performance_tests +mkdir -p algorithms +mkdir -p algorithms/unit_tests +mkdir -p algorithms/performance_tests +mkdir -p example +mkdir -p example/fixture +mkdir -p example/feint +mkdir -p example/fenl +mkdir -p example/make_buildlink +mkdir -p example/tutorial + +KOKKOS_SETTINGS="${KOKKOS_SETTINGS_NO_KOKKOS_PATH} KOKKOS_PATH=${KOKKOS_PATH}" + +# Generate subdirectory makefiles. +echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > core/unit_test/Makefile +echo "" >> core/unit_test/Makefile +echo "all:" >> core/unit_test/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS}" >> core/unit_test/Makefile +echo "" >> core/unit_test/Makefile +echo "test: all" >> core/unit_test/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS} test" >> core/unit_test/Makefile +echo "" >> core/unit_test/Makefile +echo "clean:" >> core/unit_test/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS} clean" >> core/unit_test/Makefile + +echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > core/perf_test/Makefile +echo "" >> core/perf_test/Makefile +echo "all:" >> core/perf_test/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS}" >> core/perf_test/Makefile +echo "" >> core/perf_test/Makefile +echo "test: all" >> core/perf_test/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS} test" >> core/perf_test/Makefile +echo "" >> core/perf_test/Makefile +echo "clean:" >> core/perf_test/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS} clean" >> core/perf_test/Makefile + +echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > containers/unit_tests/Makefile +echo "" >> containers/unit_tests/Makefile +echo "all:" >> containers/unit_tests/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS}" >> containers/unit_tests/Makefile +echo "" >> containers/unit_tests/Makefile +echo "test: all" >> containers/unit_tests/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS} test" >> containers/unit_tests/Makefile +echo "" >> containers/unit_tests/Makefile +echo "clean:" >> containers/unit_tests/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS} clean" >> containers/unit_tests/Makefile + +echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > containers/performance_tests/Makefile +echo "" >> containers/performance_tests/Makefile +echo "all:" >> containers/performance_tests/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS}" >> containers/performance_tests/Makefile +echo "" >> containers/performance_tests/Makefile +echo "test: all" >> containers/performance_tests/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS} test" >> containers/performance_tests/Makefile +echo "" >> containers/performance_tests/Makefile +echo "clean:" >> containers/performance_tests/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS} clean" >> containers/performance_tests/Makefile + +echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > algorithms/unit_tests/Makefile +echo "" >> algorithms/unit_tests/Makefile +echo "all:" >> algorithms/unit_tests/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS}" >> algorithms/unit_tests/Makefile +echo "" >> algorithms/unit_tests/Makefile +echo "test: all" >> algorithms/unit_tests/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS} test" >> algorithms/unit_tests/Makefile +echo "" >> algorithms/unit_tests/Makefile +echo "clean:" >> algorithms/unit_tests/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS} clean" >> algorithms/unit_tests/Makefile + +echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/fixture/Makefile +echo "" >> example/fixture/Makefile +echo "all:" >> example/fixture/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS}" >> example/fixture/Makefile +echo "" >> example/fixture/Makefile +echo "test: all" >> example/fixture/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS} test" >> example/fixture/Makefile +echo "" >> example/fixture/Makefile +echo "clean:" >> example/fixture/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS} clean" >> example/fixture/Makefile + +echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/feint/Makefile +echo "" >> example/feint/Makefile +echo "all:" >> example/feint/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS}" >> example/feint/Makefile +echo "" >> example/feint/Makefile +echo "test: all" >> example/feint/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS} test" >> example/feint/Makefile +echo "" >> example/feint/Makefile +echo "clean:" >> example/feint/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS} clean" >> example/feint/Makefile + +echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/fenl/Makefile +echo "" >> example/fenl/Makefile +echo "all:" >> example/fenl/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS}" >> example/fenl/Makefile +echo "" >> example/fenl/Makefile +echo "test: all" >> example/fenl/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS} test" >> example/fenl/Makefile +echo "" >> example/fenl/Makefile +echo "clean:" >> example/fenl/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS} clean" >> example/fenl/Makefile + +echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/make_buildlink/Makefile +echo "" >> example/make_buildlink/Makefile +echo "build:" >> example/make_buildlink/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/make_buildlink/Makefile ${KOKKOS_SETTINGS} build" >> example/make_buildlink/Makefile +echo "" >> example/make_buildlink/Makefile +echo "test: build" >> example/make_buildlink/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/make_buildlink/Makefile ${KOKKOS_SETTINGS} test" >> example/make_buildlink/Makefile +echo "" >> example/make_buildlink/Makefile +echo "clean:" >> example/make_buildlink/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/make_buildlink/Makefile ${KOKKOS_SETTINGS} clean" >> example/make_buildlink/Makefile + +echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/tutorial/Makefile +echo "" >> example/tutorial/Makefile +echo "build:" >> example/tutorial/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} build">> example/tutorial/Makefile +echo "" >> example/tutorial/Makefile +echo "test: build" >> example/tutorial/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} test" >> example/tutorial/Makefile +echo "" >> example/tutorial/Makefile +echo "clean:" >> example/tutorial/Makefile +echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} clean" >> example/tutorial/Makefile + +# Generate top level directory makefile. +echo "Generating Makefiles with options " ${KOKKOS_SETTINGS} +echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > Makefile +echo "" >> Makefile +echo "build-test:" >> Makefile +echo -e "\t\$(MAKE) -C core/unit_test" >> Makefile +echo -e "\t\$(MAKE) -C core/perf_test" >> Makefile +echo -e "\t\$(MAKE) -C containers/unit_tests" >> Makefile +echo -e "\t\$(MAKE) -C containers/performance_tests" >> Makefile +echo -e "\t\$(MAKE) -C algorithms/unit_tests" >> Makefile +if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then +$() +echo -e "\t\$(MAKE) -C example/fixture" >> Makefile +echo -e "\t\$(MAKE) -C example/feint" >> Makefile +echo -e "\t\$(MAKE) -C example/fenl" >> Makefile +echo -e "\t\$(MAKE) -C example/make_buildlink build" >> Makefile +echo -e "\t\$(MAKE) -C example/tutorial build" >> Makefile +fi +echo "" >> Makefile +echo "test: build-test" >> Makefile +echo -e "\t\$(MAKE) -C core/unit_test test" >> Makefile +echo -e "\t\$(MAKE) -C core/perf_test test" >> Makefile +echo -e "\t\$(MAKE) -C containers/unit_tests test" >> Makefile +echo -e "\t\$(MAKE) -C containers/performance_tests test" >> Makefile +echo -e "\t\$(MAKE) -C algorithms/unit_tests test" >> Makefile +if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then +echo -e "\t\$(MAKE) -C example/fixture test" >> Makefile +echo -e "\t\$(MAKE) -C example/feint test" >> Makefile +echo -e "\t\$(MAKE) -C example/fenl test" >> Makefile +echo -e "\t\$(MAKE) -C example/make_buildlink test" >> Makefile +echo -e "\t\$(MAKE) -C example/tutorial test" >> Makefile +fi +echo "" >> Makefile +echo "unit-tests-only:" >> Makefile +echo -e "\t\$(MAKE) -C core/unit_test test" >> Makefile +echo -e "\t\$(MAKE) -C containers/unit_tests test" >> Makefile +echo -e "\t\$(MAKE) -C algorithms/unit_tests test" >> Makefile +echo "" >> Makefile + +echo "clean:" >> Makefile +echo -e "\t\$(MAKE) -C core/unit_test clean" >> Makefile +echo -e "\t\$(MAKE) -C core/perf_test clean" >> Makefile +echo -e "\t\$(MAKE) -C containers/unit_tests clean" >> Makefile +echo -e "\t\$(MAKE) -C containers/performance_tests clean" >> Makefile +echo -e "\t\$(MAKE) -C algorithms/unit_tests clean" >> Makefile +if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then +echo -e "\t\$(MAKE) -C example/fixture clean" >> Makefile +echo -e "\t\$(MAKE) -C example/feint clean" >> Makefile +echo -e "\t\$(MAKE) -C example/fenl clean" >> Makefile +echo -e "\t\$(MAKE) -C example/make_buildlink clean" >> Makefile +echo -e "\t\$(MAKE) -C example/tutorial clean" >> Makefile +fi + diff --git a/lib/kokkos/master_history.txt b/lib/kokkos/master_history.txt index ee5238be8c..f6eb95292c 100644 --- a/lib/kokkos/master_history.txt +++ b/lib/kokkos/master_history.txt @@ -18,3 +18,4 @@ tag: 2.7.24 date: 11:04:2018 master: d3a94192 develop: 7a06fc81 tag: 2.8.00 date: 02:05:2019 master: 34931a36 develop: d1659d1d tag: 2.9.00 date: 06:24:2019 master: 5d6e7fb3 develop: 4c6cb80a tag: 3.0.00 date: 01:31:2020 master: 2983b80d release-candidate-3.0: fdc904a6 +tag: 3.1.00 date: 04:14:2020 master: cd1b1d0a develop: fd90af43 -- GitLab From 19ac94e9a38d9625a352cb30616221022076544a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 16 Apr 2020 13:15:41 -0400 Subject: [PATCH 136/235] remove @timmattox as a code owner of USER-DPD --- .github/CODEOWNERS | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index a2ab1d4407..d44b3dfb4d 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -22,7 +22,6 @@ src/SPIN/* @julient31 src/USER-CGDNA/* @ohenrich src/USER-CGSDK/* @akohlmey src/USER-COLVARS/* @giacomofiorin -src/USER-DPD/* @timattox src/USER-INTEL/* @wmbrownintel src/USER-MANIFOLD/* @Pakketeretet2 src/USER-MEAMC/* @martok -- GitLab From f8f69996eb81a6e0e63e629091fd6254e83a9634 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 16 Apr 2020 11:49:03 -0600 Subject: [PATCH 137/235] Remove obsolete note --- doc/src/Speed_kokkos.rst | 6 ------ 1 file changed, 6 deletions(-) diff --git a/doc/src/Speed_kokkos.rst b/doc/src/Speed_kokkos.rst index ab8444b845..1e88a2fc69 100644 --- a/doc/src/Speed_kokkos.rst +++ b/doc/src/Speed_kokkos.rst @@ -29,12 +29,6 @@ task). These are Serial (MPI-only for CPUs and Intel Phi), OpenMP GPUs). You choose the mode at build time to produce an executable compatible with specific hardware. -.. note:: - - Kokkos support within LAMMPS must be built with a C++11 compatible - compiler. This means GCC version 4.7.2 or later, Intel 14.0.4 or later, or - Clang 3.5.2 or later is required. - .. note:: To build with Kokkos support for NVIDIA GPUs, NVIDIA CUDA -- GitLab From 348118317c111b5541255e21f334392a82b5c77d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 16 Apr 2020 12:36:43 -0600 Subject: [PATCH 138/235] Update Kokkos docs --- doc/src/Speed_kokkos.rst | 28 +++++++--------------------- 1 file changed, 7 insertions(+), 21 deletions(-) diff --git a/doc/src/Speed_kokkos.rst b/doc/src/Speed_kokkos.rst index 1e88a2fc69..56490e8e84 100644 --- a/doc/src/Speed_kokkos.rst +++ b/doc/src/Speed_kokkos.rst @@ -9,10 +9,7 @@ different back end languages such as CUDA, OpenMP, or Pthreads. The Kokkos library also provides data abstractions to adjust (at compile time) the memory layout of data structures like 2d and 3d arrays to optimize performance on different hardware. For more information on -Kokkos, see `GitHub `_. Kokkos is -part of `Trilinos `_. The Kokkos -library was written primarily by Carter Edwards, Christian Trott, and -Dan Sunderland (all Sandia). +Kokkos, see `GitHub `_. The LAMMPS KOKKOS package contains versions of pair, fix, and atom styles that use data structures and macros provided by the Kokkos @@ -21,7 +18,7 @@ package was developed primarily by Christian Trott (Sandia) and Stan Moore (Sandia) with contributions of various styles by others, including Sikandar Mashayak (UIUC), Ray Shan (Sandia), and Dan Ibanez (Sandia). For more information on developing using Kokkos abstractions -see the Kokkos programmers' guide at /lib/kokkos/doc/Kokkos_PG.pdf. +see the Kokkos `Wiki `_. Kokkos currently provides support for 3 modes of execution (per MPI task). These are Serial (MPI-only for CPUs and Intel Phi), OpenMP @@ -251,7 +248,7 @@ one or more nodes, each with two GPUs: running on GPUs is to use "full" neighbor lists and set the Newton flag to "off" for both pairwise and bonded interactions, along with threaded communication. When running on Maxwell or Kepler GPUs, this will - typically be best. For Pascal GPUs, using "half" neighbor lists and + typically be best. For Pascal GPUs and beyond, using "half" neighbor lists and setting the Newton flag to "on" may be faster. For many pair styles, setting the neighbor binsize equal to twice the CPU default value will give speedup, which is the default when running on GPUs. Use the "-pk @@ -264,13 +261,6 @@ one or more nodes, each with two GPUs: mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -pk kokkos newton on neigh half binsize 2.8 -in in.lj # Newton on, half neighbor list, set binsize = neighbor ghost cutoff -.. note:: - - For good performance of the KOKKOS package on GPUs, you must - have Kepler generation GPUs (or later). The Kokkos library exploits - texture cache options not supported by Telsa generation GPUs (or - older). - .. note:: When using a GPU, you will achieve the best performance if your @@ -386,13 +376,12 @@ As explained on the :ref:`Build extras ` doc page, they can be set either as variables on the make command line or in Makefile.machine, or they can be specified as CMake variables. Each takes a value shown below. The default value is listed, which is set -in the lib/kokkos/Makefile.kokkos file. +in the lib/kokkos/Makefile.kokkos file. For a full listing of all options, +see lib/kokkos/Makefile.kokkos. -* KOKKOS_DEBUG, values = *yes*\ , *no*\ , default = *no* * KOKKOS_USE_TPLS, values = *hwloc*\ , *librt*\ , *experimental_memkind*, default = *none* -* KOKKOS_CXX_STANDARD, values = *c++11*\ , *c++1z*\ , default = *c++11* -* KOKKOS_OPTIONS, values = *aggressive_vectorization*, *disable_profiling*, default = *none* -* KOKKOS_CUDA_OPTIONS, values = *force_uvm*, *use_ldg*, *rdc*\ , *enable_lambda*, default = *enable_lambda* +* KOKKOS_DEBUG, values = *yes*\ , *no*\ , default = *no* +* KOKKOS_CUDA_OPTIONS, values = *force_uvm*, *use_ldg*, *rdc*\ , *enable_lambda*\ , *enable_constexpr*, default = *enable_lambda* KOKKOS_USE_TPLS=hwloc binds threads to hardware cores, so they do not migrate during a simulation. KOKKOS_USE_TPLS=hwloc should always be @@ -411,9 +400,6 @@ within LAMMPS. KOKKOS_DEBUG=yes enables printing of run-time debugging information that can be useful. It also enables runtime bounds checking on Kokkos data structures. -KOKKOS_CXX_STANDARD and KOKKOS_OPTIONS are typically not changed when -building LAMMPS. - KOKKOS_CUDA_OPTIONS are additional options for CUDA. The LAMMPS KOKKOS package must be compiled with the *enable_lambda* option when using GPUs. -- GitLab From b3c7c1f93cba39c12edbaea132c63e29bc20e77e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 16 Apr 2020 15:13:21 -0400 Subject: [PATCH 139/235] utils.h is not used anymore --- src/USER-DPD/fix_rx.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 6367b32e9d..3d870cc902 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -31,7 +31,6 @@ #include "neigh_request.h" #include "math_special.h" #include "pair_dpd_fdt_energy.h" -#include "utils.h" #include // std::vector<> #include // std::max -- GitLab From 850bee23310f13e936d40069132c256039f993aa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 16 Apr 2020 15:39:53 -0400 Subject: [PATCH 140/235] update KOKKOS.cmake for Kokkos 3.1. no more patch needed. --- cmake/Modules/Packages/KOKKOS.cmake | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index a9a5c01a72..d3b8fd4ed0 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -15,12 +15,10 @@ option(EXTERNAL_KOKKOS "Build against external kokkos library" OFF) option(DOWNLOAD_KOKKOS "Download the KOKKOS library instead of using the bundled one" OFF) if(DOWNLOAD_KOKKOS) message(STATUS "KOKKOS download requested - we will build our own") - file(DOWNLOAD https://github.com/kokkos/kokkos/compare/3.0.00...stanmoore1:lammps.diff ${CMAKE_CURRENT_BINARY_DIR}/kokkos-lammps.patch) include(ExternalProject) ExternalProject_Add(kokkos_build - URL https://github.com/kokkos/kokkos/archive/3.0.00.tar.gz - URL_MD5 281c7093aa3a603276e93abdf4be23b9 - PATCH_COMMAND patch -p1 < ${CMAKE_CURRENT_BINARY_DIR}/kokkos-lammps.patch + URL https://github.com/kokkos/kokkos/archive/3.1.00.tar.gz + URL_MD5 f638a6c786f748a602b26faa0e96ebab CMAKE_ARGS -DCMAKE_INSTALL_PREFIX= ${CMAKE_REQUEST_PIC} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_INSTALL_LIBDIR=lib -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE} @@ -39,7 +37,7 @@ if(DOWNLOAD_KOKKOS) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() elseif(EXTERNAL_KOKKOS) - find_package(Kokkos 3) + find_package(Kokkos 3.1) if(NOT Kokkos_FOUND) message(FATAL_ERROR "KOKKOS library not found, help CMake to find it by setting KOKKOS_LIBRARY, or set DOWNLOAD_KOKKOS=ON to download it") endif() -- GitLab From 8c545073718077e597d06051e9670bc65bfb11ee Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 16 Apr 2020 16:32:41 -0400 Subject: [PATCH 141/235] forward Kokkos library variables from CMake configuration for LAMMPS to the downloaded Kokkos library build --- cmake/Modules/Packages/KOKKOS.cmake | 22 +++++++++++++++++++--- 1 file changed, 19 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index d3b8fd4ed0..3aaba0c4fd 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -14,14 +14,30 @@ endif() option(EXTERNAL_KOKKOS "Build against external kokkos library" OFF) option(DOWNLOAD_KOKKOS "Download the KOKKOS library instead of using the bundled one" OFF) if(DOWNLOAD_KOKKOS) + # extract Kokkos-related variables and values so we can forward them to the Kokkos library build + get_cmake_property(_VARS VARIABLES) + list(FILTER _VARS INCLUDE REGEX ^Kokkos_) + foreach(_VAR IN LISTS _VARS) + list(APPEND KOKKOS_LIB_BUILD_ARGS "-D${_VAR}=${${_VAR}}") + endforeach() message(STATUS "KOKKOS download requested - we will build our own") + list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_INSTALL_PREFIX=") + if(CMAKE_REQUEST_PIC) + list(APPEND KOKKOS_LIB_BUILD_ARGS ${CMAKE_REQUEST_PIC}) + endif() + # append other CMake variables that need to be forwarded to CMAKE_ARGS + list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}") + list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_INSTALL_LIBDIR=lib") + list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}") + list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}") + list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_STANDARD=${CMAKE_CXX_STANDARD}") + list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}") + list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}") include(ExternalProject) ExternalProject_Add(kokkos_build URL https://github.com/kokkos/kokkos/archive/3.1.00.tar.gz URL_MD5 f638a6c786f748a602b26faa0e96ebab - CMAKE_ARGS -DCMAKE_INSTALL_PREFIX= ${CMAKE_REQUEST_PIC} - -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_INSTALL_LIBDIR=lib - -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE} + CMAKE_ARGS ${KOKKOS_LIB_BUILD_ARGS} BUILD_BYPRODUCTS /lib/libkokkoscore.a ) ExternalProject_get_property(kokkos_build INSTALL_DIR) -- GitLab From 4fa0186b68b30fe819fc2f518c6c3191801054db Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 16 Apr 2020 18:17:38 -0400 Subject: [PATCH 142/235] update docs to cleanly translate --- doc/src/pair_momb.rst | 4 +- doc/src/pair_polymorphic.rst | 170 ++++++++++++++--------------------- 2 files changed, 70 insertions(+), 104 deletions(-) diff --git a/doc/src/pair_momb.rst b/doc/src/pair_momb.rst index ed9a0b98dd..99dce23bf8 100644 --- a/doc/src/pair_momb.rst +++ b/doc/src/pair_momb.rst @@ -31,7 +31,7 @@ Style *momb* computes pairwise van der Waals (vdW) and short-range interactions using the Morse potential and :ref:`(Grimme) ` method implemented in the Many-Body Metal-Organic (MOMB) force field described comprehensively in :ref:`(Fichthorn) ` and -:ref:`(Zhou) `. Grimme's method is widely used to correct for +:ref:`(Zhou) `. Grimme's method is widely used to correct for dispersion in density functional theory calculations. .. math:: @@ -76,6 +76,6 @@ Related commands **(Fichthorn)** Fichthorn, Balankura, Qi, CrystEngComm, 18(29), 5410-5417 (2016). -.. _Zhou4: +.. _Zhou5: **(Zhou)** Zhou, Saidi, Fichthorn, J Phys Chem C, 118(6), 3366-3374 (2014). diff --git a/doc/src/pair_polymorphic.rst b/doc/src/pair_polymorphic.rst index 15ac466a21..712e453cf0 100644 --- a/doc/src/pair_polymorphic.rst +++ b/doc/src/pair_polymorphic.rst @@ -1,5 +1,4 @@ - -
    .. index:: pair_style polymorphic
+.. index:: pair_style polymorphic
 
 pair_style polymorphic command
 ==============================
@@ -19,7 +18,7 @@ Examples
 .. code-block:: LAMMPS
 
    pair_style polymorphic
-   pair_coeff * * FeCH_BOPI.poly Fe C H
+   pair_coeff * * FeCH_BOP_I.poly Fe C H
    pair_coeff * * TlBr_msw.poly Tl Br
    pair_coeff * * CuTa_eam.poly Cu Ta
    pair_coeff * * GaN_tersoff.poly Ga N
@@ -29,17 +28,13 @@ Description
 """""""""""
 
 The *polymorphic* pair style computes a 3-body free-form potential
-(:ref:`Zhou <Zhou3>`) for the energy E of a system of atoms as
+(:ref:`Zhou `) for the energy E of a system of atoms as
 
 .. math::
 
-\begin{eqnarray}\nonumber
-   \left\{\begin{array}{l}
-   E = \frac{1}{2}\sum_{i=1}^{i=N}\sum_{j=1}^{j=N}\left[\left(1-\delta_{ij}\right)\cdot U_{IJ}\left(r_{ij}\right)-\left(1-\eta_{ij}\right)\cdot F_{IJ}\left(X_{ij}\right)\cdot V_{IJ}\left(r_{ij}\right)\right] \\
-   X_{ij} = \sum_{k=i_1,k\neq j}^{i_N}W_{IK}\left(r_{ik}\right)\cdot G_{JIK}\left(\theta_{jik}\right)\cdot P_{JIK}\left(\Delta r_{jik}\right) \\
-   \Delta r_{jik} = r_{ij}-\xi_{IJ}\cdot r_{ik}
-   \end{array}\right.
-\end{eqnarray}
+   E & = \frac{1}{2}\sum_{i=1}^{i=N}\sum_{j=1}^{j=N}\left[\left(1-\delta_{ij}\right)\cdot U_{IJ}\left(r_{ij}\right)-\left(1-\eta_{ij}\right)\cdot F_{IJ}\left(X_{ij}\right)\cdot V_{IJ}\left(r_{ij}\right)\right] \\
+   X_{ij} & = \sum_{k=i_1,k\neq j}^{i_N}W_{IK}\left(r_{ik}\right)\cdot G_{JIK}\left(\theta_{jik}\right)\cdot P_{JIK}\left(\Delta r_{jik}\right) \\
+   \Delta r_{jik} & = r_{ij}-\xi_{IJ}\cdot r_{ik}
 
 where I, J, K represent species of atoms i, j, and k, :math:`i_1, ...,
 i_N` represents a list of *i*\ 's neighbors, :math:`\delta_{ij}` is a
@@ -67,137 +62,108 @@ only depends on species I and K. Note that these six functions are all
 one dimensional, and hence can be provided in a tabular
 form. This allows users to design different potentials solely based on a
 manipulation of these functions. For instance, the potential reduces a
-Stillinger-Weber potential (:ref:`SW <SW>`) if we set
+Stillinger-Weber potential (:ref:`SW `) if we set
 
 .. math::
 
-\begin{eqnarray}\nonumber
-   \left\{\begin{array}{l}
-   \eta_{ij} = \delta_{ij} (\eta = 2~or~\eta = 0),\xi_{IJ}=0 \\
-   U_{IJ}\left(r\right) = A_{IJ}\cdot\epsilon_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^q\cdot \left[B_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^{p-q}-1\right]\cdot exp\left(\frac{\sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
-   V_{IJ}\left(r\right) = \sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
-   F_{IJ}\left(X\right) = -X \\
-   P_{JIK}\left(\Delta r\right) = P_{IK}\left(\Delta r\right) = 1 \\
-   W_{IJ}\left(r\right) = \sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
-   G_{JIK}\left(\theta\right) = \left(cos\theta+\frac{1}{3}\right)^2
-   \end{array}\right.
-\end{eqnarray}
+   \eta_{ij} & = \delta_{ij} (\eta = 2~or~\eta = 0),\xi_{IJ}=0 \\
+   U_{IJ}\left(r\right) & = A_{IJ}\cdot\epsilon_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^q\cdot \left[B_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^{p-q}-1\right]\cdot exp\left(\frac{\sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
+   V_{IJ}\left(r\right) & = \sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
+   F_{IJ}\left(X\right) & = -X \\
+   P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = 1 \\
+   W_{IJ}\left(r\right) & = \sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
+   G_{JIK}\left(\theta\right) & = \left(cos\theta+\frac{1}{3}\right)^2
 
-The potential reduces to a Tersoff potential (:ref:`Tersoff <Tersoff>
-` or :ref:`Albe <poly-Albe>`) if we set
+The potential reduces to a Tersoff potential (:ref:`Tersoff `
+or :ref:`Albe `) if we set
 
 .. math::
 
-\begin{eqnarray}\nonumber
-   \left\{\begin{array}{l}
-   \eta_{ij} = \delta_{ij} (\eta = 2~or~\eta = 0),\xi_{IJ}=1 \\
-   U_{IJ}\left(r\right) = \frac{D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{2S_{IJ}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \\
-   V_{IJ}\left(r\right) = \frac{S_{IJ}\cdot D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{\frac{2}{S_{IJ}}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \\
-   F_{IJ}\left(X\right) = \left(1+X\right)^{-\frac{1}{2}} \\
-   P_{JIK}\left(\Delta r\right) = P_{IK}\left(\Delta r\right) = exp\left(2\mu_{IK}\cdot \Delta r\right) \\
-   W_{IJ}\left(r\right) = f_{c,IJ}\left(r\right) \\
-   G_{JIK}\left(\theta\right) = \gamma_{IK}\left[1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+cos\theta\right)^2}\right]
-   \end{array}\right.
-\end{eqnarray}
+   \eta_{ij} & = \delta_{ij} (\eta = 2~or~\eta = 0),\xi_{IJ}=1 \\
+   U_{IJ}\left(r\right) & = \frac{D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{2S_{IJ}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \\
+   V_{IJ}\left(r\right) & = \frac{S_{IJ}\cdot D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{\frac{2}{S_{IJ}}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \\
+   F_{IJ}\left(X\right) & = \left(1+X\right)^{-\frac{1}{2}} \\
+   P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = exp\left(2\mu_{IK}\cdot \Delta r\right) \\
+   W_{IJ}\left(r\right) & = f_{c,IJ}\left(r\right) \\
+   G_{JIK}\left(\theta\right) & = \gamma_{IK}\left[1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+cos\theta\right)^2}\right]
 
 where
 
 .. math::
 
-\begin{eqnarray}\nonumber
    f_{c,IJ}\left(r\right)=\left\{\begin{array}{l}
    1, r\leq R_{IJ}-D_{IJ} \\
    \frac{1}{2}+\frac{1}{2}cos\left[\frac{\pi\left(r+D_{IJ}-R_{IJ}\right)}{2D_{IJ}}\right], R_{IJ}-D_{IJ} < r < R_{IJ}+D_{IJ} \\
    0, r \geq R_{IJ}+D_{IJ}
    \end{array}\right.
-\end{eqnarray}
 
-The potential reduces to a modified Stillinger-Weber potential (:ref:`Zhou <Zhou3>`) if we set
+The potential reduces to a modified Stillinger-Weber potential (:ref:`Zhou `) if we set
 
 .. math::
 
-\begin{eqnarray}\nonumber
-   \left\{\begin{array}{l}
-   \eta_{ij} = \delta_{ij} (\eta = 2~or~\eta = 0),\xi_{IJ}=0 \\
-   U_{IJ}\left(r\right) = \varphi_{R,IJ}\left(r\right)-\varphi_{A,IJ}\left(r\right) \\
-   V_{IJ}\left(r\right) = u_{IJ}\left(r\right) \\
-   F_{IJ}\left(X\right) = -X \\
-   P_{JIK}\left(\Delta r\right) = P_{IK}\left(\Delta r\right) = 1 \\
-   W_{IJ}\left(r\right) = u_{IJ}\left(r\right) \\
-   G_{JIK}\left(\theta\right) = g_{JIK}\left(cos\theta\right)
-   \end{array}\right.
-\end{eqnarray}
-
+   \eta_{ij} & = \delta_{ij} (\eta = 2~or~\eta = 0),\xi_{IJ}=0 \\
+   U_{IJ}\left(r\right) & = \varphi_{R,IJ}\left(r\right)-\varphi_{A,IJ}\left(r\right) \\
+   V_{IJ}\left(r\right) & = u_{IJ}\left(r\right) \\
+   F_{IJ}\left(X\right) & = -X \\
+   P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = 1 \\
+   W_{IJ}\left(r\right) & = u_{IJ}\left(r\right) \\
+   G_{JIK}\left(\theta\right) & = g_{JIK}\left(cos\theta\right)
 
-The potential reduces to a Rockett-Tersoff potential (:ref:`Wang <Wang3>`) if we set
+The potential reduces to a Rockett-Tersoff potential (:ref:`Wang `) if we set
 
 .. math::
 
-\begin{eqnarray}\nonumber
-   \left\{ \begin{array}{l}
-   \eta_{ij} = \delta_{ij} (\eta = 2~or~\eta = 0),\xi_{IJ}=1 \\
-   U_{IJ}\left(r\right) = A_{IJ}exp\left(-\lambda_{1,IJ}\cdot r\right)f_{c,IJ}\left(r\right)f_{ca,IJ}\left(r\right) \\
-   V_{IJ}\left(r\right) = \left\{\begin{array}{l}B_{IJ}exp\left(-\lambda_{2,IJ}\cdot r\right)f_{c,IJ}\left(r\right)+ \\ A_{IJ}exp\left(-\lambda_{1,IJ}\cdot r\right)f_{c,IJ}\left(r\right) \left[1-f_{ca,IJ}\left(r\right)\right]\end{array} \right\} \\
-   F_{IJ}\left(X\right) = \left[1+\left(\beta_{IJ}X\right)^{n_{IJ}}\right]^{-\frac{1}{2n_{IJ}}} \\
-   P_{JIK}\left(\Delta r\right) = P_{IK}\left(\Delta r\right) = exp\left(\lambda_{3,IK}\cdot \Delta r^3\right) \\
-   W_{IJ}\left(r\right) = f_{c,IJ}\left(r\right) \\
-   G_{JIK}\left(\theta\right) = 1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+cos\theta\right)^2}
-   \end{array}\right.
-\end{eqnarray}
+   \eta_{ij} & = \delta_{ij} (\eta = 2~or~\eta = 0),\xi_{IJ}=1 \\
+   U_{IJ}\left(r\right) & = A_{IJ}exp\left(-\lambda_{1,IJ}\cdot r\right)f_{c,IJ}\left(r\right)f_{ca,IJ}\left(r\right) \\
+   V_{IJ}\left(r\right) & = \left\{\begin{array}{l}B_{IJ}exp\left(-\lambda_{2,IJ}\cdot r\right)f_{c,IJ}\left(r\right)+ \\ A_{IJ}exp\left(-\lambda_{1,IJ}\cdot r\right)f_{c,IJ}\left(r\right) \left[1-f_{ca,IJ}\left(r\right)\right]\end{array} \right\} \\
+   F_{IJ}\left(X\right) & = \left[1+\left(\beta_{IJ}X\right)^{n_{IJ}}\right]^{-\frac{1}{2n_{IJ}}} \\
+   P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = exp\left(\lambda_{3,IK}\cdot \Delta r^3\right) \\
+   W_{IJ}\left(r\right) & = f_{c,IJ}\left(r\right) \\
+   G_{JIK}\left(\theta\right) & = 1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+cos\theta\right)^2}
 
 where :math:`f_{ca,IJ}(r)` is similar to the :math:`f_{c,IJ}(r)` defined above:  
 
 .. math::
 
-\begin{eqnarray}\nonumber
    f_{ca,IJ}\left(r\right)=\left\{\begin{array}{l}
    1, r\leq R_{a,IJ}-D_{a,IJ} \\
    \frac{1}{2}+\frac{1}{2}cos\left[\frac{\pi\left(r+D_{a,IJ}-R_{a,IJ}\right)}{2D_{a,IJ}}\right], R_{a,IJ}-D_{a,IJ} < r < R_{a,IJ}+D_{a,IJ} \\
    0, r \geq R_{a,IJ}+D_{a,IJ}
    \end{array}\right.
-\end{eqnarray}
 
-The potential becomes embedded atom method (:ref:`Daw <poly-Daw>`) if we set
+The potential becomes embedded atom method (:ref:`Daw `) if we set
 
 .. math::
 
-\begin{eqnarray}\nonumber
-   \left\{\begin{array}{l}
-   \eta_{ij} = 1-\delta_{ij} (\eta = 1),\xi_{IJ}=0 \\
-   U_{IJ}\left(r\right) = \phi_{IJ}\left(r\right) \\
-   V_{IJ}\left(r\right) = 1 \\
-   F_{II}\left(X\right) = -2F_I\left(X\right) \\
-   P_{JIK}\left(\Delta r\right) = P_{IK}\left(\Delta r\right) = 1 \\
-   W_{IJ}\left(r\right) = f_{J}\left(r\right) \\
-   G_{JIK}\left(\theta\right) = 1
-   \end{array}\right.
-\end{eqnarray}
+   \eta_{ij} & = 1-\delta_{ij} (\eta = 1),\xi_{IJ}=0 \\
+   U_{IJ}\left(r\right) & = \phi_{IJ}\left(r\right) \\
+   V_{IJ}\left(r\right) & = 1 \\
+   F_{II}\left(X\right) & = -2F_I\left(X\right) \\
+   P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = 1 \\
+   W_{IJ}\left(r\right) & = f_{J}\left(r\right) \\
+   G_{JIK}\left(\theta\right) & = 1
 
 In the embedded atom method case, :math:`\phi_{IJ}(r)` is the pair
 energy, :math:`F_I(X)` is the embedding energy, *X* is the local
 electron density, and :math:`f_J(r)` is the atomic electron density function.
 
 The potential reduces to another type of Tersoff potential 
-(:ref:`Zhou <Zhou4>`) if we set
+(:ref:`Zhou `) if we set
 
 .. math::
 
-\begin{eqnarray}\nonumber
-   \left\{\begin{array}{l}
-   \eta_{ij} = \delta_{ij} (\eta = 3),\xi_{IJ}=1 \\
-   U_{IJ}\left(r\right) = \frac{D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{2S_{IJ}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \cdot T_{IJ}\left(r\right)+V_{ZBL,IJ}\left(r\right)\left[1-T_{IJ}\left(r\right)\right] \\
-   V_{IJ}\left(r\right) = \frac{S_{IJ}\cdot D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{\frac{2}{S_{IJ}}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \cdot T_{IJ}\left(r\right) \\
-   F_{IJ}\left(X\right) = \left(1+X\right)^{-\frac{1}{2}} \\
-   P_{JIK}\left(\Delta r\right) = \omega_{JIK} \cdot exp\left(\alpha_{JIK}\cdot \Delta r\right) \\
-   W_{IJ}\left(r\right) = f_{c,IJ}\left(r\right) \\
-   G_{JIK}\left(\theta\right) = \gamma_{JIK}\left[1+\frac{c_{JIK}^2}{d_{JIK}^2}-\frac{c_{JIK}^2}{d_{JIK}^2+\left(h_{JIK}+cos\theta\right)^2}\right] \\
-   T_{IJ}\left(r\right) = \frac{1}{1+exp\left[-b_{f,IJ}\left(r-r_{f,IJ}\right)\right]} \\
-   V_{ZBL,IJ}\left(r\right) = 14.4 \cdot \frac{Z_I \cdot Z_J}{r}\sum_{k=1}^{4}\mu_k \cdot exp\left[-\nu_k \left(Z_I^{0.23}+Z_J^{0.23}\right) r\right]
-   \end{array}\right.
-\end{eqnarray}
+   \eta_{ij} & = \delta_{ij} (\eta = 3),\xi_{IJ}=1 \\
+   U_{IJ}\left(r\right) & = \frac{D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{2S_{IJ}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \cdot T_{IJ}\left(r\right)+V_{ZBL,IJ}\left(r\right)\left[1-T_{IJ}\left(r\right)\right] \\
+   V_{IJ}\left(r\right) & = \frac{S_{IJ}\cdot D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{\frac{2}{S_{IJ}}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \cdot T_{IJ}\left(r\right) \\
+   F_{IJ}\left(X\right) & = \left(1+X\right)^{-\frac{1}{2}} \\
+   P_{JIK}\left(\Delta r\right) & = \omega_{JIK} \cdot exp\left(\alpha_{JIK}\cdot \Delta r\right) \\
+   W_{IJ}\left(r\right) & = f_{c,IJ}\left(r\right) \\
+   G_{JIK}\left(\theta\right) & = \gamma_{JIK}\left[1+\frac{c_{JIK}^2}{d_{JIK}^2}-\frac{c_{JIK}^2}{d_{JIK}^2+\left(h_{JIK}+cos\theta\right)^2}\right] \\
+   T_{IJ}\left(r\right) & = \frac{1}{1+exp\left[-b_{f,IJ}\left(r-r_{f,IJ}\right)\right]} \\
+   V_{ZBL,IJ}\left(r\right) & = 14.4 \cdot \frac{Z_I \cdot Z_J}{r}\sum_{k=1}^{4}\mu_k \cdot exp\left[-\nu_k \left(Z_I^{0.23}+Z_J^{0.23}\right) r\right]
 
 where :math:`f_{c,IJ}(r)` is the as defined above. This Tersoff potential
-differs from the one above because the :math:`\P_{JIK}(\Delta r)` function
+differs from the one above because the :math:`P_{JIK}(\Delta r)` function
 is now dependent on all three species I, J, and K. 
 
 If the tabulated functions are created using the parameters of sw,
@@ -251,7 +217,7 @@ and are ignored by LAMMPS. The next line lists two numbers:
 
 .. parsed-literal::
 
-   ntypes :math:`\eta`
+   ntypes eta
 
 Here ntypes represent total number of species defined in the potential
 file, :math:`\eta = 1` reduces to embedded atom method, :math:`\eta = 3`
@@ -291,10 +257,10 @@ The next ntypes\*(ntypes+1)/2 lines contain two numbers:
 
 .. parsed-literal::
 
-   cut :math:`xi`(1)
-   cut :math:`xi`(2)
+   cut xi(1)
+   cut xi(2)
    ...
-   cut :math:`xi`(ntypes\*(ntypes+1)/2)
+   cut xi(ntypes\*(ntypes+1)/2)
 
 Here cut means the cutoff distance of the pair functions, :math:`\xi` is
 the same as defined in the potential functions above. The
@@ -323,10 +289,10 @@ For each of the F functions, nx values are listed.
 
 **Mixing, shift, table tail correction, restart**\ :
 
-This pair styles does not support the :doc:`pair_modify <pair_modify>`
+This pair styles does not support the :doc:`pair_modify `
 shift, table, and tail options.
 
-This pair style does not write their information to :doc:`binary restart files <restart>`, since it is stored in potential files. Thus, you
+This pair style does not write their information to :doc:`binary restart files `, since it is stored in potential files. Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
 script that reads a restart file.
 
@@ -340,20 +306,20 @@ input script. If using read_data, atomic masses must be defined in the
 atomic structure data file.
 
 This pair style is part of the MANYBODY package. It is only enabled if
-LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
+LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info.
 
-This pair potential requires the :doc:`newtion <newton>` setting to be
+This pair potential requires the :doc:`newtion ` setting to be
 "on" for pair interactions.
 
 The potential files provided with LAMMPS (see the potentials
-directory) are parameterized for metal :doc:`units <units>`. You can use
+directory) are parameterized for metal :doc:`units `. You can use
 any LAMMPS units, but you would need to create your own potential
 files.
 
 Related commands
 """"""""""""""""
 
-:doc:`pair_coeff <pair_coeff>`
+:doc:`pair_coeff `
 
 ----------
 
-- 
GitLab


From 42a59921f96d1e3a7fbb39e0cc10b830488e5761 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Thu, 16 Apr 2020 19:04:26 -0400
Subject: [PATCH 143/235] fix spelling issues

---
 doc/src/pair_polymorphic.rst                | 2 +-
 doc/utils/sphinx-config/false_positives.txt | 3 +++
 2 files changed, 4 insertions(+), 1 deletion(-)

diff --git a/doc/src/pair_polymorphic.rst b/doc/src/pair_polymorphic.rst
index 712e453cf0..c71200d79d 100644
--- a/doc/src/pair_polymorphic.rst
+++ b/doc/src/pair_polymorphic.rst
@@ -221,7 +221,7 @@ and are ignored by LAMMPS. The next line lists two numbers:
 
 Here ntypes represent total number of species defined in the potential
 file, :math:`\eta = 1` reduces to embedded atom method, :math:`\eta = 3`
-assumes three spcies dependent :math:`P_{JIK}(\Delta r)` function, and
+assumes three species dependent :math:`P_{JIK}(\Delta r)` function, and
 all other :math:`\eta` assumes two species dependent
 :math:`P_{JK}(\Delta r)` function. The number ntypes must equal the total
 number of different species defined in the pair_coeff command. The next
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index c19349f3e6..65ad1ee7e0 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1663,6 +1663,7 @@ manybody
 MANYBODY
 Maras
 Marchetti
+Marchi
 Mariella
 Marrink
 Marroquin
@@ -2442,6 +2443,7 @@ Ravelo
 rc
 Rc
 Rcm
+rcmax
 Rcmx
 Rcmy
 Rcut
@@ -2560,6 +2562,7 @@ Rockett
 Rodrigues
 Rohart
 Ronchetti
+Ronevich
 Rosati
 Rosenberger
 Rossky
-- 
GitLab


From ba66f05a04bcf36904a476603ec4a2b777609887 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Thu, 16 Apr 2020 19:14:42 -0400
Subject: [PATCH 144/235] some reformatting and minor cleanup of the
 documentation

---
 doc/src/pair_polymorphic.rst | 92 ++++++++++++++++++++----------------
 1 file changed, 50 insertions(+), 42 deletions(-)

diff --git a/doc/src/pair_polymorphic.rst b/doc/src/pair_polymorphic.rst
index c71200d79d..ce62ed3062 100644
--- a/doc/src/pair_polymorphic.rst
+++ b/doc/src/pair_polymorphic.rst
@@ -44,25 +44,25 @@ constant that can be set either to :math:`\eta_{ij} = \delta_{ij}` or
 :math:`\eta_{ij} = 1 - \delta_{ij}` depending on the potential type,
 :math:`U_{IJ}(r_{ij})`, :math:`V_{IJ}(r_{ij})`, :math:`W_{IK}(r_{ik})`
 are pair functions, :math:`G_{JIK}(\cos\theta_{jik})` is an angular
-function, :math:`P_{JIK}(\Delta r_{jik})` is a function of atomic spacing
-differential :math:`\Delta r_{jik} = r_{ij} - \xi_{IJ} \cdot r_{ik}`
-with :math:`\xi_{IJ}` being a pair-dependent parameter, and
+function, :math:`P_{JIK}(\Delta r_{jik})` is a function of atomic
+spacing differential :math:`\Delta r_{jik} = r_{ij} - \xi_{IJ} \cdot
+r_{ik}` with :math:`\xi_{IJ}` being a pair-dependent parameter, and
 :math:`F_{IJ}(X_{ij})` is a function of the local environment variable
 :math:`X_{ij}`. This generic potential is fully defined once the
 constants :math:`\eta_{ij}` and :math:`\xi_{IJ}`, and the six functions
 :math:`U_{IJ}(r_{ij})`, :math:`V_{IJ}(r_{ij})`, :math:`W_{IK}(r_{ik})`,
 :math:`G_{JIK}(\cos\theta_{jik})`, :math:`P_{JIK}(\Delta r_{jik})`, and
-:math:`F_{IJ}(X_{ij})` are given. Here LAMMPS uses a global
-parameter :math:`\eta` to represent :math:`\eta_{ij}`. When
-:math:`\eta = 1`, :math:`\eta_{ij} = 1 - \delta_{ij}`, otherwise
-:math:`\eta_{ij} = \delta_{ij}`. Additionally, :math:`\eta = 3`
-indicates that the function :math:`P_{JIK}(\Delta r)` depends on
-species I, J and K, otherwise :math:`P_{JIK}(\Delta r) = P_{IK}(\Delta r)` 
-only depends on species I and K. Note that these six functions are all
-one dimensional, and hence can be provided in a tabular
-form. This allows users to design different potentials solely based on a
-manipulation of these functions. For instance, the potential reduces a
-Stillinger-Weber potential (:ref:`SW `) if we set
+:math:`F_{IJ}(X_{ij})` are given. Here LAMMPS uses a global parameter
+:math:`\eta` to represent :math:`\eta_{ij}`. When :math:`\eta = 1`,
+:math:`\eta_{ij} = 1 - \delta_{ij}`, otherwise :math:`\eta_{ij} =
+\delta_{ij}`. Additionally, :math:`\eta = 3` indicates that the function
+:math:`P_{JIK}(\Delta r)` depends on species I, J and K, otherwise
+:math:`P_{JIK}(\Delta r) = P_{IK}(\Delta r)` only depends on species I
+and K. Note that these six functions are all one dimensional, and hence
+can be provided in a tabular form. This allows users to design different
+potentials solely based on a manipulation of these functions. For
+instance, the potential reduces to a Stillinger-Weber potential
+(:ref:`SW `) if we set
 
 .. math::
 
@@ -97,7 +97,8 @@ where
    0, r \geq R_{IJ}+D_{IJ}
    \end{array}\right.
 
-The potential reduces to a modified Stillinger-Weber potential (:ref:`Zhou `) if we set
+The potential reduces to a modified Stillinger-Weber potential
+(:ref:`Zhou `) if we set
 
 .. math::
 
@@ -109,7 +110,8 @@ The potential reduces to a modified Stillinger-Weber potential (:ref:`Zhou `) if we set
+The potential reduces to a Rockett-Tersoff potential (:ref:`Wang
+`) if we set
 
 .. math::
 
@@ -121,7 +123,8 @@ The potential reduces to a Rockett-Tersoff potential (:ref:`Wang `) if we
    W_{IJ}\left(r\right) & = f_{c,IJ}\left(r\right) \\
    G_{JIK}\left(\theta\right) & = 1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+cos\theta\right)^2}
 
-where :math:`f_{ca,IJ}(r)` is similar to the :math:`f_{c,IJ}(r)` defined above:  
+where :math:`f_{ca,IJ}(r)` is similar to the :math:`f_{c,IJ}(r)` defined
+above:
 
 .. math::
 
@@ -131,7 +134,8 @@ where :math:`f_{ca,IJ}(r)` is similar to the :math:`f_{c,IJ}(r)` defined above:
    0, r \geq R_{a,IJ}+D_{a,IJ}
    \end{array}\right.
 
-The potential becomes embedded atom method (:ref:`Daw `) if we set
+The potential becomes the embedded atom method (:ref:`Daw `)
+if we set
 
 .. math::
 
@@ -145,10 +149,11 @@ The potential becomes embedded atom method (:ref:`Daw `) if we set
 
 In the embedded atom method case, :math:`\phi_{IJ}(r)` is the pair
 energy, :math:`F_I(X)` is the embedding energy, *X* is the local
-electron density, and :math:`f_J(r)` is the atomic electron density function.
+electron density, and :math:`f_J(r)` is the atomic electron density
+function.
 
-The potential reduces to another type of Tersoff potential 
-(:ref:`Zhou `) if we set
+The potential reduces to another type of Tersoff potential (:ref:`Zhou
+`) if we set
 
 .. math::
 
@@ -162,21 +167,24 @@ The potential reduces to another type of Tersoff potential
    T_{IJ}\left(r\right) & = \frac{1}{1+exp\left[-b_{f,IJ}\left(r-r_{f,IJ}\right)\right]} \\
    V_{ZBL,IJ}\left(r\right) & = 14.4 \cdot \frac{Z_I \cdot Z_J}{r}\sum_{k=1}^{4}\mu_k \cdot exp\left[-\nu_k \left(Z_I^{0.23}+Z_J^{0.23}\right) r\right]
 
-where :math:`f_{c,IJ}(r)` is the as defined above. This Tersoff potential
-differs from the one above because the :math:`P_{JIK}(\Delta r)` function
-is now dependent on all three species I, J, and K. 
-
-If the tabulated functions are created using the parameters of sw,
-tersoff, and eam potentials, the polymorphic pair style will produce
-the same global properties (energies and stresses) and the same forces
-as the sw, tersoff, and eam pair styles. The polymorphic pair style
-also produces the same atom properties (energies and stresses) as the
-corresponding tersoff and eam pair styles. However, due to a different
-partition of global properties to atom properties, the polymorphic
-pair style will produce different atom properties (energies and
-stresses) as the sw pair style. This does not mean that polymorphic
-pair style is different from the sw pair style. It just means that the
-definitions of the atom energies and atom stresses are different.
+where :math:`f_{c,IJ}(r)` is the as defined above. This Tersoff
+potential differs from the one above because the :math:`P_{JIK}(\Delta
+r)` function is now dependent on all three species I, J, and K.
+
+If the tabulated functions are created using the parameters of
+Stillinger-Weber, Tersoff, and EAM potentials, the polymorphic pair
+style will produce the same global properties (energies and stresses)
+and the same forces as the :doc:`sw `, :doc:`tersoff
+`, and :doc:`eam ` pair styles. The polymorphic
+pair style also produces the same per-atom properties (energies and
+stresses) as the corresponding :doc:`tersoff ` and
+:doc:`eam ` pair styles. However, due to a different
+partitioning of global properties to per-atom properties, the
+polymorphic pair style will produce different per-atom properties
+(energies and stresses) as the :doc:`sw ` pair style. This does
+not mean that polymorphic pair style is different from the sw pair
+style. It just means that the definitions of the atom energies and atom
+stresses are different.
 
 Only a single pair_coeff command is used with the polymorphic pair
 style which specifies an potential file for all needed elements.
@@ -201,14 +209,14 @@ would use the following pair_coeff command:
 
    pair_coeff * * GaN_tersoff.poly Ga Ga Ga N
 
-The 1st 2 arguments must be \* \* so as to span all LAMMPS atom
+The first two arguments must be \* \* to span all pairs of LAMMPS atom
 types. The first three Ga arguments map LAMMPS atom types 1,2,3 to the
 Ga element in the polymorphic file. The final N argument maps LAMMPS
-atom type 4 to the N element in the polymorphic file. If a mapping
-value is specified as NULL, the mapping is not performed. This can be
-used when an polymorphic potential is used as part of the hybrid pair
-style. The NULL values are placeholders for atom types that will be
-used with other potentials.
+atom type 4 to the N element in the polymorphic file. If a mapping value
+is specified as NULL, the mapping is not performed. This can be used
+when an polymorphic potential is used as part of the hybrid pair
+style. The NULL values are placeholders for atom types that will be used
+with other potentials.
 
 Potential files in the potentials directory of the LAMMPS distribution
 have a ".poly" suffix. At the beginning of the files, an unlimited
-- 
GitLab


From 822c396e3ac8b497cfc51c4d7315ef63d97f6a2f Mon Sep 17 00:00:00 2001
From: Stan Moore 
Date: Fri, 17 Apr 2020 11:30:43 -0600
Subject: [PATCH 145/235] Work around Kokkos issue

---
 src/KOKKOS/npair_kokkos.h | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h
index 7650bf3350..c02c174b57 100644
--- a/src/KOKKOS/npair_kokkos.h
+++ b/src/KOKKOS/npair_kokkos.h
@@ -395,7 +395,7 @@ struct NPairKokkosBuildFunctor {
   void operator() (typename Kokkos::TeamPolicy::member_type dev) const {
     c.template build_ItemCuda(dev);
   }
-  size_t shmem_size(const int team_size) const { (void) team_size; return sharedsize; }
+  size_t team_shmem_size(const int team_size) const { (void) team_size; return sharedsize; }
 #endif
 };
 
@@ -455,7 +455,7 @@ struct NPairKokkosBuildFunctorSize {
   void operator() (typename Kokkos::TeamPolicy::member_type dev) const {
     c.template build_ItemSizeCuda(dev);
   }
-  size_t shmem_size(const int team_size) const { (void) team_size; return sharedsize; }
+  size_t team_shmem_size(const int team_size) const { (void) team_size; return sharedsize; }
 #endif
 };
 
-- 
GitLab


From 1599d984259a59c9906624724fb79d2782ea4312 Mon Sep 17 00:00:00 2001
From: Trung Nguyen 
Date: Fri, 17 Apr 2020 13:33:47 -0500
Subject: [PATCH 146/235] Fixed the doc page for fix wall/body/polyhedron

---
 doc/src/fix_wall_body_polyhedron.rst | 13 +++++--------
 1 file changed, 5 insertions(+), 8 deletions(-)

diff --git a/doc/src/fix_wall_body_polyhedron.rst b/doc/src/fix_wall_body_polyhedron.rst
index 4b01234f0f..35be8e9259 100644
--- a/doc/src/fix_wall_body_polyhedron.rst
+++ b/doc/src/fix_wall_body_polyhedron.rst
@@ -15,15 +15,14 @@ Syntax
 * k_n = normal repulsion strength (force/distance units or pressure units - see discussion below)
 * c_n = normal damping coefficient (force/distance units or pressure units - see discussion below)
 * c_t = tangential damping coefficient (force/distance units or pressure units - see discussion below)
-* wallstyle = *xplane* or *yplane* or *zplane* or *zcylinder*
+* wallstyle = *xplane* or *yplane* or *zplane*
 * args = list of arguments for a particular style
 
   .. parsed-literal::
 
-       *xplane* or *yplane* args = lo hi
+       *xplane* or *yplane* or *zplane* args = lo hi
          lo,hi = position of lower and upper plane (distance units), either can be NULL)
-       *zcylinder* args = radius
-         radius = cylinder radius (distance units)
+
 
 * zero or more keyword/value pairs may be appended to args
 * keyword = *wiggle*
@@ -60,8 +59,7 @@ those specified with the :doc:`pair_style body/rounded/polyhedron 
Date: Sat, 18 Apr 2020 10:09:30 -0400
Subject: [PATCH 147/235] small corrections/updates for the polymorphic pair
 style docs

---
 doc/src/pair_polymorphic.rst | 140 +++++++++++++++++------------------
 1 file changed, 70 insertions(+), 70 deletions(-)

diff --git a/doc/src/pair_polymorphic.rst b/doc/src/pair_polymorphic.rst
index ce62ed3062..e6117c5c11 100644
--- a/doc/src/pair_polymorphic.rst
+++ b/doc/src/pair_polymorphic.rst
@@ -28,12 +28,12 @@ Description
 """""""""""
 
 The *polymorphic* pair style computes a 3-body free-form potential
-(:ref:`Zhou `) for the energy E of a system of atoms as
+(:ref:`Zhou3 `) for the energy E of a system of atoms as
 
 .. math::
 
    E & = \frac{1}{2}\sum_{i=1}^{i=N}\sum_{j=1}^{j=N}\left[\left(1-\delta_{ij}\right)\cdot U_{IJ}\left(r_{ij}\right)-\left(1-\eta_{ij}\right)\cdot F_{IJ}\left(X_{ij}\right)\cdot V_{IJ}\left(r_{ij}\right)\right] \\
-   X_{ij} & = \sum_{k=i_1,k\neq j}^{i_N}W_{IK}\left(r_{ik}\right)\cdot G_{JIK}\left(\theta_{jik}\right)\cdot P_{JIK}\left(\Delta r_{jik}\right) \\
+   X_{ij} & = \sum_{k=i_1,k\neq j}^{i_N}W_{IK}\left(r_{ik}\right)\cdot G_{JIK}\left(\cos\theta_{jik}\right)\cdot P_{JIK}\left(\Delta r_{jik}\right) \\
    \Delta r_{jik} & = r_{ij}-\xi_{IJ}\cdot r_{ik}
 
 where I, J, K represent species of atoms i, j, and k, :math:`i_1, ...,
@@ -72,7 +72,7 @@ instance, the potential reduces to a Stillinger-Weber potential
    F_{IJ}\left(X\right) & = -X \\
    P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = 1 \\
    W_{IJ}\left(r\right) & = \sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
-   G_{JIK}\left(\theta\right) & = \left(cos\theta+\frac{1}{3}\right)^2
+   G_{JIK}\left(\cos\theta\right) & = \left(\cos\theta+\frac{1}{3}\right)^2
 
 The potential reduces to a Tersoff potential (:ref:`Tersoff `
 or :ref:`Albe `) if we set
@@ -85,7 +85,7 @@ or :ref:`Albe `) if we set
    F_{IJ}\left(X\right) & = \left(1+X\right)^{-\frac{1}{2}} \\
    P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = exp\left(2\mu_{IK}\cdot \Delta r\right) \\
    W_{IJ}\left(r\right) & = f_{c,IJ}\left(r\right) \\
-   G_{JIK}\left(\theta\right) & = \gamma_{IK}\left[1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+cos\theta\right)^2}\right]
+   G_{JIK}\left(\cos\theta\right) & = \gamma_{IK}\left[1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+\cos\theta\right)^2}\right]
 
 where
 
@@ -98,7 +98,7 @@ where
    \end{array}\right.
 
 The potential reduces to a modified Stillinger-Weber potential
-(:ref:`Zhou `) if we set
+(:ref:`Zhou3 `) if we set
 
 .. math::
 
@@ -108,9 +108,9 @@ The potential reduces to a modified Stillinger-Weber potential
    F_{IJ}\left(X\right) & = -X \\
    P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = 1 \\
    W_{IJ}\left(r\right) & = u_{IJ}\left(r\right) \\
-   G_{JIK}\left(\theta\right) & = g_{JIK}\left(cos\theta\right)
+   G_{JIK}\left(\cos\theta\right) & = g_{JIK}\left(\cos\theta\right)
 
-The potential reduces to a Rockett-Tersoff potential (:ref:`Wang
+The potential reduces to a Rockett-Tersoff potential (:ref:`Wang3
 `) if we set
 
 .. math::
@@ -121,7 +121,7 @@ The potential reduces to a Rockett-Tersoff potential (:ref:`Wang
    F_{IJ}\left(X\right) & = \left[1+\left(\beta_{IJ}X\right)^{n_{IJ}}\right]^{-\frac{1}{2n_{IJ}}} \\
    P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = exp\left(\lambda_{3,IK}\cdot \Delta r^3\right) \\
    W_{IJ}\left(r\right) & = f_{c,IJ}\left(r\right) \\
-   G_{JIK}\left(\theta\right) & = 1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+cos\theta\right)^2}
+   G_{JIK}\left(\cos\theta\right) & = 1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+\cos\theta\right)^2}
 
 where :math:`f_{ca,IJ}(r)` is similar to the :math:`f_{c,IJ}(r)` defined
 above:
@@ -145,14 +145,14 @@ if we set
    F_{II}\left(X\right) & = -2F_I\left(X\right) \\
    P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = 1 \\
    W_{IJ}\left(r\right) & = f_{J}\left(r\right) \\
-   G_{JIK}\left(\theta\right) & = 1
+   G_{JIK}\left(\cos\theta\right) & = 1
 
 In the embedded atom method case, :math:`\phi_{IJ}(r)` is the pair
 energy, :math:`F_I(X)` is the embedding energy, *X* is the local
 electron density, and :math:`f_J(r)` is the atomic electron density
 function.
 
-The potential reduces to another type of Tersoff potential (:ref:`Zhou
+The potential reduces to another type of Tersoff potential (:ref:`Zhou4
 `) if we set
 
 .. math::
@@ -163,7 +163,7 @@ The potential reduces to another type of Tersoff potential (:ref:`Zhou
    F_{IJ}\left(X\right) & = \left(1+X\right)^{-\frac{1}{2}} \\
    P_{JIK}\left(\Delta r\right) & = \omega_{JIK} \cdot exp\left(\alpha_{JIK}\cdot \Delta r\right) \\
    W_{IJ}\left(r\right) & = f_{c,IJ}\left(r\right) \\
-   G_{JIK}\left(\theta\right) & = \gamma_{JIK}\left[1+\frac{c_{JIK}^2}{d_{JIK}^2}-\frac{c_{JIK}^2}{d_{JIK}^2+\left(h_{JIK}+cos\theta\right)^2}\right] \\
+   G_{JIK}\left(\cos\theta\right) & = \gamma_{JIK}\left[1+\frac{c_{JIK}^2}{d_{JIK}^2}-\frac{c_{JIK}^2}{d_{JIK}^2+\left(h_{JIK}+\cos\theta\right)^2}\right] \\
    T_{IJ}\left(r\right) & = \frac{1}{1+exp\left[-b_{f,IJ}\left(r-r_{f,IJ}\right)\right]} \\
    V_{ZBL,IJ}\left(r\right) & = 14.4 \cdot \frac{Z_I \cdot Z_J}{r}\sum_{k=1}^{4}\mu_k \cdot exp\left[-\nu_k \left(Z_I^{0.23}+Z_J^{0.23}\right) r\right]
 
@@ -186,24 +186,24 @@ not mean that polymorphic pair style is different from the sw pair
 style. It just means that the definitions of the atom energies and atom
 stresses are different.
 
-Only a single pair_coeff command is used with the polymorphic pair
-style which specifies an potential file for all needed elements.
-These are mapped to LAMMPS atom types by specifying N additional
-arguments after the filename in the pair_coeff command, where N
-is the number of LAMMPS atom types:
+Only a single pair_coeff command is used with the polymorphic pair style
+which specifies a potential file for all needed elements.  These are
+mapped to LAMMPS atom types by specifying N additional arguments after
+the filename in the pair_coeff command, where N is the number of LAMMPS
+atom types:
 
 * filename
-* N element names = mapping of Tersoff elements to atom types
+* N element names = mapping of polymorphic potential elements to atom types
 
 See the pair_coeff doc page for alternate ways to specify the path for
 the potential file. Several files for polymorphic potentials are
 included in the potentials directory of the LAMMPS distribution. They
 have a "poly" suffix.
 
-As an example, imagine the GaN_tersoff.poly file has tabulated
-functions for Ga-N tersoff potential. If your LAMMPS simulation has 4
-atoms types and you want the 1st 3 to be Ga, and the 4th to be N, you
-would use the following pair_coeff command:
+As an example, imagine the GaN_tersoff.poly file has tabulated functions
+for Ga-N tersoff potential. If your LAMMPS simulation has 4 atoms types
+and you want the 1st 3 to be Ga, and the 4th to be N, you would use the
+following pair_coeff command:
 
 .. code-block:: LAMMPS
 
@@ -220,21 +220,22 @@ with other potentials.
 
 Potential files in the potentials directory of the LAMMPS distribution
 have a ".poly" suffix. At the beginning of the files, an unlimited
-number of lines starting with '#' are used to describe the potential
-and are ignored by LAMMPS. The next line lists two numbers:
+number of lines starting with '#' are used to describe the potential and
+are ignored by LAMMPS. The next line lists two numbers:
 
 .. parsed-literal::
 
    ntypes eta
 
-Here ntypes represent total number of species defined in the potential
+Here *ntypes* represent total number of species defined in the potential
 file, :math:`\eta = 1` reduces to embedded atom method, :math:`\eta = 3`
-assumes three species dependent :math:`P_{JIK}(\Delta r)` function, and
-all other :math:`\eta` assumes two species dependent
-:math:`P_{JK}(\Delta r)` function. The number ntypes must equal the total
-number of different species defined in the pair_coeff command. The next
-ntypes lines each lists two numbers and a character string representing
-atomic number, atomic mass, and name of the species of the ntypes elements:
+assumes a three species dependent :math:`P_{JIK}(\Delta r)` function,
+and all other values of :math:`\eta` assume a two species dependent
+:math:`P_{JK}(\Delta r)` function. The value of *ntypes* must equal the
+total number of different species defined in the pair_coeff command. The
+next *ntypes* lines each lists two numbers and a character string
+representing atomic number, atomic mass, and name of the species of the
+ntypes elements:
 
 .. parsed-literal::
 
@@ -249,17 +250,17 @@ The next line contains four numbers:
 
    nr ntheta nx xmax
 
-Here nr is total number of tabular points for radial functions U, V, W, P,
-ntheta is total number of tabular points for the angular function G, nx is
-total number of tabular points for the function F, xmax is a maximum
-value of the argument of function F. Note that the pair functions
-:math:`U_{IJ}(r)`, :math:`V_{IJ}(r)`, :math:`W_{IJ}(r)` are uniformly
-tabulated between 0 and cutoff distance of the IJ pair,
-:math:`G_{JIK}(\theta)` is uniformly tabulated between -1 and 1,
-:math:`P_{JIK}(\Delta r)` is uniformly tabulated between -rcmax
-and rcmax where rcmax is the maximum cutoff distance of all pairs, and
+Here nr is total number of tabular points for radial functions U, V, W,
+P, ntheta is total number of tabular points for the angular function G,
+nx is total number of tabular points for the function F, xmax is a
+maximum value of the argument of function F. Note that the pair
+functions :math:`U_{IJ}(r)`, :math:`V_{IJ}(r)`, :math:`W_{IJ}(r)` are
+uniformly tabulated between 0 and cutoff distance of the IJ pair,
+:math:`G_{JIK}(\cos\theta)` is uniformly tabulated between -1 and 1,
+:math:`P_{JIK}(\Delta r)` is uniformly tabulated between -rcmax and
+rcmax where rcmax is the maximum cutoff distance of all pairs, and
 :math:`F_{IJ}(X)` is uniformly tabulated between 0 and xmax. Linear
-extrapolation is assumed if actual simulations exceed these ranges. 
+extrapolation is assumed if actual simulations exceed these ranges.
 
 The next ntypes\*(ntypes+1)/2 lines contain two numbers:
 
@@ -270,39 +271,39 @@ The next ntypes\*(ntypes+1)/2 lines contain two numbers:
    ...
    cut xi(ntypes\*(ntypes+1)/2)
 
-Here cut means the cutoff distance of the pair functions, :math:`\xi` is
-the same as defined in the potential functions above. The
+Here cut means the cutoff distance of the pair functions, "xi" is
+:math:`\xi` as defined in the potential functions above. The
 ntypes\*(ntypes+1)/2 lines are related to the pairs according to the
-sequence of first ii (self) pairs, i = 1, 2, ..., ntypes, and then
-ij (cross) pairs, i = 1, 2, ..., ntypes-1, and j = i+1, i+2, ..., ntypes
+sequence of first ii (self) pairs, i = 1, 2, ..., ntypes, and then ij
+(cross) pairs, i = 1, 2, ..., ntypes-1, and j = i+1, i+2, ..., ntypes
 (i.e., the sequence of the ij pairs follows 11, 22, ..., 12, 13, 14,
 ..., 23, 24, ...).
 
 In the final blocks of the potential file, U, V, W, P, G, and F
-functions are listed sequentially. First, U functions are given for
-each of the ntypes\*(ntypes+1)/2 pairs according to the sequence
-described above. For each of the pairs, nr values are listed. Next,
-similar arrays are given for V and W functions. If P functions
-depend only on pair species, i.e., :math:`\eta \neq 3`, then P
-functions are also listed the same way the next. If P functions
-depend on three species, i.e., :math:`\eta = 3`, then P functions
-are listed for all the ntypes*ntypes*ntypes IJK triplets in a
-natural sequence I from 1 to ntypes, J from 1 to ntypes, and K from
-1 to ntypes (i.e., IJK = 111, 112, 113, ..., 121, 122, 123 ..., 211,
-212, ...). Next, G functions are listed for all the ntypes*ntypes*ntypes
-IJK triplets similarly. For each of the G functions, ntheta values
-are listed. Finally, F functions are listed for all the
-ntypes*(ntypes+1)/2 pairs in the same sequence as described above.
-For each of the F functions, nx values are listed.
+functions are listed sequentially. First, U functions are given for each
+of the ntypes\*(ntypes+1)/2 pairs according to the sequence described
+above. For each of the pairs, nr values are listed. Next, similar arrays
+are given for V and W functions. If P functions depend only on pair
+species, i.e., :math:`\eta \neq 3`, then P functions are also listed the
+same way the next. If P functions depend on three species, i.e.,
+:math:`\eta = 3`, then P functions are listed for all the
+ntypes*ntypes*ntypes IJK triplets in a natural sequence I from 1 to
+ntypes, J from 1 to ntypes, and K from 1 to ntypes (i.e., IJK = 111,
+112, 113, ..., 121, 122, 123 ..., 211, 212, ...). Next, G functions are
+listed for all the ntypes*ntypes*ntypes IJK triplets similarly. For each
+of the G functions, ntheta values are listed. Finally, F functions are
+listed for all the ntypes*(ntypes+1)/2 pairs in the same sequence as
+described above.  For each of the F functions, nx values are listed.
 
 **Mixing, shift, table tail correction, restart**\ :
 
 This pair styles does not support the :doc:`pair_modify `
 shift, table, and tail options.
 
-This pair style does not write their information to :doc:`binary restart files `, since it is stored in potential files. Thus, you
-need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
+This pair style does not write their information to :doc:`binary restart
+files `, since it is stored in potential files. Thus, you need
+to re-specify the pair_style and pair_coeff commands in an input script
+that reads a restart file.
 
 ----------
 
@@ -314,15 +315,15 @@ input script. If using read_data, atomic masses must be defined in the
 atomic structure data file.
 
 This pair style is part of the MANYBODY package. It is only enabled if
-LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info.
+LAMMPS was built with that package. See the :doc:`Build package
+` doc page for more info.
 
 This pair potential requires the :doc:`newtion ` setting to be
 "on" for pair interactions.
 
-The potential files provided with LAMMPS (see the potentials
-directory) are parameterized for metal :doc:`units `. You can use
-any LAMMPS units, but you would need to create your own potential
-files.
+The potential files provided with LAMMPS (see the potentials directory)
+are parameterized for metal :doc:`units `. You can use any LAMMPS
+units, but you would need to create your own potential files.
 
 Related commands
 """"""""""""""""
@@ -333,11 +334,11 @@ Related commands
 
 .. _Zhou3:
 
-**(Zhou)** X. W. Zhou, M. E. Foster, R. E. Jones, P. Yang, H. Fan, and F. P. Doty, J. Mater. Sci. Res., 4, 15 (2015).
+**(Zhou3)** X. W. Zhou, M. E. Foster, R. E. Jones, P. Yang, H. Fan, and F. P. Doty, J. Mater. Sci. Res., 4, 15 (2015).
 
 .. _Zhou4:
 
-**(Zhou)** X. W. Zhou, M. E. Foster, J. A. Ronevich, and C. W. San Marchi, J. Comp. Chem., 41, 1299 (2020).
+**(Zhou4)** X. W. Zhou, M. E. Foster, J. A. Ronevich, and C. W. San Marchi, J. Comp. Chem., 41, 1299 (2020).
 
 .. _SW:
 
@@ -358,4 +359,3 @@ Related commands
 .. _poly-Daw:
 
 **(Daw)** M. S. Daw, and M. I. Baskes, Phys. Rev. B, 29, 6443 (1984).
-
    -- GitLab From 42203bbc356dcece2c1e4cc93fcd7349d1c53640 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 19 Apr 2020 16:37:52 -0400 Subject: [PATCH 148/235] fix two more typos --- doc/src/pair_polymorphic.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_polymorphic.rst b/doc/src/pair_polymorphic.rst index e6117c5c11..a23a9f12f9 100644 --- a/doc/src/pair_polymorphic.rst +++ b/doc/src/pair_polymorphic.rst @@ -22,7 +22,7 @@ Examples pair_coeff * * TlBr_msw.poly Tl Br pair_coeff * * CuTa_eam.poly Cu Ta pair_coeff * * GaN_tersoff.poly Ga N - pair_coeff * * GaN_sw.poly GaN + pair_coeff * * GaN_sw.poly Ga N Description """"""""""" @@ -167,7 +167,7 @@ The potential reduces to another type of Tersoff potential (:ref:`Zhou4 T_{IJ}\left(r\right) & = \frac{1}{1+exp\left[-b_{f,IJ}\left(r-r_{f,IJ}\right)\right]} \\ V_{ZBL,IJ}\left(r\right) & = 14.4 \cdot \frac{Z_I \cdot Z_J}{r}\sum_{k=1}^{4}\mu_k \cdot exp\left[-\nu_k \left(Z_I^{0.23}+Z_J^{0.23}\right) r\right] -where :math:`f_{c,IJ}(r)` is the as defined above. This Tersoff +where :math:`f_{c,IJ}(r)` is the same as defined above. This Tersoff potential differs from the one above because the :math:`P_{JIK}(\Delta r)` function is now dependent on all three species I, J, and K. -- GitLab From dcc074215d698b9466bbdfbb5f6b18c86a92fbab Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 20 Apr 2020 06:04:33 -0400 Subject: [PATCH 149/235] fix inconsistent memory allocate/free --- src/USER-MISC/dihedral_nharmonic.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-MISC/dihedral_nharmonic.cpp b/src/USER-MISC/dihedral_nharmonic.cpp index 56254a5c03..238c17d812 100644 --- a/src/USER-MISC/dihedral_nharmonic.cpp +++ b/src/USER-MISC/dihedral_nharmonic.cpp @@ -261,8 +261,8 @@ void DihedralNHarmonic::allocate() allocated = 1; int n = atom->ndihedraltypes; - memory->create(nterms,n+1,"dihedral:nt"); - a = new double * [n+1]; + nterms = new int[n+1]; + a = new double *[n+1]; memory->create(setflag,n+1,"dihedral:setflag"); for (int i = 1; i <= n; i++) setflag[i] = 0; -- GitLab From 91153eaa1a30bee81386eab25744e1d7a4dc2975 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Mon, 20 Apr 2020 13:15:25 -0500 Subject: [PATCH 150/235] Added changes to support SMs setting charges in kim_interactions --- src/KIM/kim_interactions.cpp | 71 ++++++++++++++++++++++++------------ src/KIM/kim_interactions.h | 2 +- 2 files changed, 48 insertions(+), 25 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 55d89766b5..d0aa0e3c4e 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -232,19 +232,19 @@ void KimInteractions::do_setup(int narg, char **arg) char * strword; strcpy(strbuf,sim_value); strword = strtok(strbuf," \t"); - if (0==strcmp(strword,"KIM_MATCH_PAIRS")) { - // Notes regarding the KIM_MATCH_PAIRS command + if (0==strcmp(strword,"KIM_SET_TYPE_PARAMETERS")) { + // Notes regarding the KIM_SET_TYPE_PARAMETERS command // * This is an INTERNAL command. // * It is intended for use only by KIM Simulator Models. // * It is not possible to use this command outside of the context // of the kim_interactions command and KIM Simulator Models. // * The command performs a transformation from symbolic // string-based atom types to lammps numeric atom types for - // the pair_coeff settings. + // the pair_coeff and charge settings. // * The command is not documented fully as it is expected to be // temporary. Eventually it should be replaced by a more // comprehensive symbolic types support in lammps. - KIM_MATCH_PAIRS(sim_value); + KIM_SET_TYPE_PARAMETERS(sim_value); } else { input->one(sim_value); } @@ -287,12 +287,14 @@ void KimInteractions::do_setup(int narg, char **arg) /* ---------------------------------------------------------------------- */ -void KimInteractions::KIM_MATCH_PAIRS(char const *const input_line) const +void KimInteractions::KIM_SET_TYPE_PARAMETERS(char const *const input_line) const { char strbuf[MAXLINE]; strcpy(strbuf,input_line); - char *cmd, *filename; + char *cmd, *key, *filename; + int nocomment; cmd = strtok(strbuf," \t"); + key = strtok(NULL," \t"); filename = strtok(NULL," \t"); FILE *fp; @@ -301,13 +303,14 @@ void KimInteractions::KIM_MATCH_PAIRS(char const *const input_line) const error->one(FLERR,"Parameter file not found"); } + char *species1, *species2, *the_rest, *check; std::vector species; for (int i = 0; i < atom->ntypes; ++i) { char *str; str = strtok(NULL," \t"); if (str == NULL) - error->one(FLERR,"Incorrect args for KIM_MATCH_PAIRS command"); + error->one(FLERR,"Incorrect args for KIM_SET_TYPE_PARAMETERS command"); species.push_back(str); } @@ -327,26 +330,46 @@ void KimInteractions::KIM_MATCH_PAIRS(char const *const input_line) const MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - char *species1, *species2, *the_rest; ptr = line; - species1 = strtok(ptr," \t"); - species2 = strtok(NULL," \t"); - the_rest = strtok(NULL,"\n"); - - for (int type_a = 0; type_a < atom->ntypes; ++type_a) { - for (int type_b = type_a; type_b < atom->ntypes; ++type_b) { - if(((strcmp(species[type_a],species1) == 0) && - (strcmp(species[type_b],species2) == 0)) - || - ((strcmp(species[type_b],species1) == 0) && - (strcmp(species[type_a],species2) == 0)) - ) { - char pair_command[MAXLINE]; - sprintf(pair_command,"pair_coeff %i %i %s",type_a+1,type_b+1, - the_rest); - input->one(pair_command); + nocomment = line[0] != '#'; + + if(nocomment) { + if (strcmp(key,"pair") == 0) { + species1 = strtok(ptr," \t"); + species2 = strtok(NULL," \t"); + the_rest = strtok(NULL,"\n"); + + for (int type_a = 0; type_a < atom->ntypes; ++type_a) { + for (int type_b = type_a; type_b < atom->ntypes; ++type_b) { + if(((strcmp(species[type_a],species1) == 0) && + (strcmp(species[type_b],species2) == 0)) + || + ((strcmp(species[type_b],species1) == 0) && + (strcmp(species[type_a],species2) == 0)) + ) { + char pair_command[MAXLINE]; + sprintf(pair_command,"pair_coeff %i %i %s",type_a+1,type_b+1, + the_rest); + input->one(pair_command); + } + } } } + else if (strcmp(key,"charge") == 0) { + species1 = strtok(ptr," \t"); + the_rest = strtok(NULL,"\n"); + + for (int type_a = 0; type_a < atom->ntypes; ++type_a) { + if(strcmp(species[type_a],species1) == 0) { + char pair_command[MAXLINE]; + sprintf(pair_command,"set type %i charge %s",type_a+1,the_rest); + input->one(pair_command); + } + } + } + else{ + error->one(FLERR,"Unrecognized KEY for KIM_SET_TYPE_PARAMETERS command"); + } } } fclose(fp); diff --git a/src/KIM/kim_interactions.h b/src/KIM/kim_interactions.h index f92e58ca48..ffec48adab 100644 --- a/src/KIM/kim_interactions.h +++ b/src/KIM/kim_interactions.h @@ -77,7 +77,7 @@ class KimInteractions : protected Pointers { private: void do_setup(int, char **); int species_to_atomic_no(std::string const species) const; - void KIM_MATCH_PAIRS(char const *const input_line) const; + void KIM_SET_TYPE_PARAMETERS(char const *const input_line) const; void kim_interactions_log_delimiter(std::string const begin_end) const; }; -- GitLab From 1c15ba88f32011c8e655626740b00954b2b5d1e5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 20 Apr 2020 15:27:30 -0400 Subject: [PATCH 151/235] need to copy maxspecial and "extra" data to do a proper recreation --- src/replicate.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/replicate.cpp b/src/replicate.cpp index b3baf47c16..96125d4fe2 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -196,6 +196,12 @@ void Replicate::command(int narg, char **arg) atom->dihedral_per_atom = old->dihedral_per_atom; atom->improper_per_atom = old->improper_per_atom; + atom->extra_bond_per_atom = old->extra_bond_per_atom; + atom->extra_angle_per_atom = old->extra_angle_per_atom; + atom->extra_dihedral_per_atom = old->extra_dihedral_per_atom; + atom->extra_improper_per_atom = old->extra_improper_per_atom; + atom->maxspecial = old->maxspecial; + // store old simulation box int triclinic = domain->triclinic; -- GitLab From 0dfb1329bea08965cbd1032a371476f45f6943ae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 20 Apr 2020 16:56:09 -0400 Subject: [PATCH 152/235] we must not write out per-type pair cutoff when long-range LJ is enabled --- src/KSPACE/pair_buck_long_coul_long.cpp | 15 +++++++++++---- src/KSPACE/pair_lj_long_coul_long.cpp | 15 +++++++++++---- 2 files changed, 22 insertions(+), 8 deletions(-) diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp index 6c731b73b3..db01cb8509 100644 --- a/src/KSPACE/pair_buck_long_coul_long.cpp +++ b/src/KSPACE/pair_buck_long_coul_long.cpp @@ -430,10 +430,17 @@ void PairBuckLongCoulLong::write_data(FILE *fp) void PairBuckLongCoulLong::write_data_all(FILE *fp) { - for (int i = 1; i <= atom->ntypes; i++) - for (int j = i; j <= atom->ntypes; j++) - fprintf(fp,"%d %d %g %g %g\n",i,j, - buck_a_read[i][j],buck_rho_read[i][j],buck_c_read[i][j]); + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + if (ewald_order & (1<<6)) { + fprintf(fp,"%d %d %g %g\n",i,j, + buck_a_read[i][j],buck_rho_read[i][j]); + } else { + fprintf(fp,"%d %d %g %g %g\n",i,j, + buck_a_read[i][j],buck_rho_read[i][j],buck_c_read[i][j]); + } + } + } } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp index 94955d2d6d..ce6b6f57a2 100644 --- a/src/KSPACE/pair_lj_long_coul_long.cpp +++ b/src/KSPACE/pair_lj_long_coul_long.cpp @@ -427,10 +427,17 @@ void PairLJLongCoulLong::write_data(FILE *fp) void PairLJLongCoulLong::write_data_all(FILE *fp) { - for (int i = 1; i <= atom->ntypes; i++) - for (int j = i; j <= atom->ntypes; j++) - fprintf(fp,"%d %d %g %g %g\n",i,j, - epsilon_read[i][j],sigma_read[i][j],cut_lj_read[i][j]); + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + if (ewald_order & (1<<6)) { + fprintf(fp,"%d %d %g %g\n",i,j, + epsilon_read[i][j],sigma_read[i][j]); + } else { + fprintf(fp,"%d %d %g %g %g\n",i,j, + epsilon_read[i][j],sigma_read[i][j],cut_lj_read[i][j]); + } + } + } } /* ---------------------------------------------------------------------- -- GitLab From 2ac7bfc9cf1ba16fcfa3bb7df56d8042f0e78cbb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 21 Apr 2020 08:26:01 -0400 Subject: [PATCH 153/235] rephrase note about kernel JIT recompilation and Kepler vs. the rest compatibility --- doc/src/Build_extras.rst | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 5457494c87..4465fc884a 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -320,11 +320,12 @@ to have an executable that will run on this and newer architectures. .. note:: - NVIDIA GPUs with CC 5.0 (Maxwell) and newer are not compatible with - CC 3.x (Kepler). If you run Kokkos on a newer architecture than what - LAMMPS was compiled with, there will be a significant delay during - device initialization since the just-in-time compiler has to - recompile the GPU kernel code for the new hardware. + If you run Kokkos on a newer GPU architecture than what LAMMPS was + compiled with, there will be a delay during device initialization + since the just-in-time compiler has to recompile all GPU kernels + for the new hardware. This is, however, not possible when compiled + for NVIDIA GPUs with CC 3.x (Kepler) for GPUs with CC 5.0 (Maxwell) + and newer as they are not compatible. The settings discussed below have been tested with LAMMPS and are confirmed to work. Kokkos is an active project with ongoing improvements -- GitLab From 729646d7b52f03115a14d1027d55a9ea60efebd3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 21 Apr 2020 08:27:00 -0400 Subject: [PATCH 154/235] update table of Kokkos supported archs and indicate HOST/GPU designation --- doc/src/Build_extras.rst | 38 +++++++++++++++++++++++++++++++++++++- 1 file changed, 37 insertions(+), 1 deletion(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 4465fc884a..1b74358b36 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -344,65 +344,101 @@ be specified in uppercase. :widths: auto * - **Arch-ID** + - **HOST or GPU** - **Description** * - AMDAVX + - HOST - AMD 64-bit x86 CPU (AVX 1) * - EPYC + - HOST - AMD EPYC Zen class CPU (AVX 2) * - ARMV80 + - HOST - ARMv8.0 Compatible CPU * - ARMV81 + - HOST - ARMv8.1 Compatible CPU * - ARMV8_THUNDERX + - HOST - ARMv8 Cavium ThunderX CPU * - ARMV8_THUNDERX2 + - HOST - ARMv8 Cavium ThunderX2 CPU * - WSM + - HOST - Intel Westmere CPU (SSE 4.2) * - SNB + - HOST - Intel Sandy/Ivy Bridge CPU (AVX 1) * - HSW + - HOST - Intel Haswell CPU (AVX 2) * - BDW + - HOST - Intel Broadwell Xeon E-class CPU (AVX 2 + transactional mem) * - SKX + - HOST - Intel Sky Lake Xeon E-class HPC CPU (AVX512 + transactional mem) * - KNC + - HOST - Intel Knights Corner Xeon Phi * - KNL + - HOST - Intel Knights Landing Xeon Phi * - BGQ + - HOST - IBM Blue Gene/Q CPU * - POWER7 - - IBM POWER8 CPU + - HOST + - IBM POWER7 CPU * - POWER8 + - HOST - IBM POWER8 CPU * - POWER9 + - HOST - IBM POWER9 CPU * - KEPLER30 + - GPU - NVIDIA Kepler generation CC 3.0 GPU * - KEPLER32 + - GPU - NVIDIA Kepler generation CC 3.2 GPU * - KEPLER35 + - GPU - NVIDIA Kepler generation CC 3.5 GPU * - KEPLER37 + - GPU - NVIDIA Kepler generation CC 3.7 GPU * - MAXWELL50 + - GPU - NVIDIA Maxwell generation CC 5.0 GPU * - MAXWELL52 + - GPU - NVIDIA Maxwell generation CC 5.2 GPU * - MAXWELL53 + - GPU - NVIDIA Maxwell generation CC 5.3 GPU * - PASCAL60 + - GPU - NVIDIA Pascal generation CC 6.0 GPU * - PASCAL61 + - GPU - NVIDIA Pascal generation CC 6.1 GPU * - VOLTA70 + - GPU - NVIDIA Volta generation CC 7.0 GPU * - VOLTA72 + - GPU - NVIDIA Volta generation CC 7.2 GPU * - TURING75 + - GPU - NVIDIA Turing generation CC 7.5 GPU + * - VEGA900 + - GPU + - AMD GPU MI25 GFX900 + * - VEGA906 + - GPU + - AMD GPU MI50/MI60 GFX906 CMake build settings: ^^^^^^^^^^^^^^^^^^^^^ -- GitLab From 2348d6db62360a91b3717ce02aa2c0045734ebcb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 21 Apr 2020 08:30:16 -0400 Subject: [PATCH 155/235] use HOSTARCH/HOST instead of CPUARCH/CPU to better distinguish from GPUARCH/GPU --- doc/src/Build_extras.rst | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 1b74358b36..9f097b3fc1 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -446,7 +446,7 @@ For multicore CPUs using OpenMP, set these 2 variables. .. code-block:: bash - -D Kokkos_ARCH_CPUARCH=yes # CPUARCH = CPU from list above + -D Kokkos_ARCH_HOSTARCH=yes # HOSTARCH = HOST from list above -D Kokkos_ENABLE_OPENMP=yes -D BUILD_OMP=yes @@ -464,7 +464,7 @@ For NVIDIA GPUs using CUDA, set these variables: .. code-block:: bash - -D Kokkos_ARCH_CPUARCH=yes # CPUARCH = CPU from list above + -D Kokkos_ARCH_HOSTARCH=yes # HOSTARCH = HOST from list above -D Kokkos_ARCH_GPUARCH=yes # GPUARCH = GPU from list above -D Kokkos_ENABLE_CUDA=yes -D Kokkos_ENABLE_OPENMP=yes @@ -504,7 +504,7 @@ For multicore CPUs using OpenMP: .. code-block:: make KOKKOS_DEVICES = OpenMP - KOKKOS_ARCH = CPUARCH # CPUARCH = CPU from list above + KOKKOS_ARCH = HOSTARCH # HOSTARCH = HOST from list above For Intel KNLs using OpenMP: @@ -518,7 +518,7 @@ For NVIDIA GPUs using CUDA: .. code-block:: make KOKKOS_DEVICES = Cuda - KOKKOS_ARCH = CPUARCH,GPUARCH # CPUARCH = CPU from list above that is hosting the GPU + KOKKOS_ARCH = HOSTARCH,GPUARCH # HOSTARCH = HOST from list above that is hosting the GPU # GPUARCH = GPU from list above FFT_INC = -DFFT_CUFFT # enable use of cuFFT (optional) FFT_LIB = -lcufft # link to cuFFT library -- GitLab From 3c144600a55058b5ab92ab86abe6842f22786e75 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 21 Apr 2020 11:46:16 -0400 Subject: [PATCH 156/235] update Kokkos related documentation for Kokkos 3.1 and refactor build info a bit --- doc/src/Build_extras.rst | 57 +++++++-- doc/src/Speed_kokkos.rst | 126 ++++++++++---------- doc/utils/sphinx-config/false_positives.txt | 2 + 3 files changed, 112 insertions(+), 73 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 9f097b3fc1..5d6f2c65a7 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -440,8 +440,8 @@ be specified in uppercase. - GPU - AMD GPU MI50/MI60 GFX906 -CMake build settings: -^^^^^^^^^^^^^^^^^^^^^ +Basic CMake build settings: +^^^^^^^^^^^^^^^^^^^^^^^^^^^ For multicore CPUs using OpenMP, set these 2 variables. .. code-block:: bash @@ -470,9 +470,13 @@ For NVIDIA GPUs using CUDA, set these variables: -D Kokkos_ENABLE_OPENMP=yes -D CMAKE_CXX_COMPILER=wrapper # wrapper = full path to Cuda nvcc wrapper -The wrapper value is the Cuda nvcc compiler wrapper provided in the -Kokkos library: ``lib/kokkos/bin/nvcc_wrapper``\ . The setting should -include the full path name to the wrapper, e.g. +This will also enable executing FFTs on the GPU, either via the internal +KISSFFT library, or - by preference - with the cuFFT library bundled +with the CUDA toolkit, depending on whether CMake can identify its +location. The *wrapper* value for ``CMAKE_CXX_COMPILER`` variable is +the path to the CUDA nvcc compiler wrapper provided in the Kokkos +library: ``lib/kokkos/bin/nvcc_wrapper``\ . The setting should include +the full path name to the wrapper, e.g. .. code-block:: bash @@ -492,8 +496,8 @@ common packages enabled, you can do the following: cmake -C ../cmake/presets/minimal.cmake -C ../cmake/presets/kokkos-cuda.cmake ../cmake cmake --build . -Traditional make settings: -^^^^^^^^^^^^^^^^^^^^^^^^^^ +Basic traditional make settings: +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Choose which hardware to support in ``Makefile.machine`` via ``KOKKOS_DEVICES`` and ``KOKKOS_ARCH`` settings. See the @@ -519,6 +523,7 @@ For NVIDIA GPUs using CUDA: KOKKOS_DEVICES = Cuda KOKKOS_ARCH = HOSTARCH,GPUARCH # HOSTARCH = HOST from list above that is hosting the GPU + KOKKOS_CUDA_OPTIONS = "enable_lambda" # GPUARCH = GPU from list above FFT_INC = -DFFT_CUFFT # enable use of cuFFT (optional) FFT_LIB = -lcufft # link to cuFFT library @@ -541,6 +546,44 @@ C++ compiler for non-Kokkos, non-CUDA files. KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd) CC = mpicxx -cxx=$(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper + +Advanced KOKKOS compilation settings +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +There are other allowed options when building with the KOKKOS package +that can improve performance or assist in debugging or profiling. Below +are some examples that may be useful in combination with LAMMPS. For +the full list (which keeps changing as the Kokkos package itself evolves), +please consult the Kokkos library documentation. + +As alternative to using multi-threading via OpenMP +(``-DKokkos_ENABLE_OPENMP=on`` or ``KOKKOS_DEVICES=OpenMP``) it is also +possible to use Posix threads directly (``-DKokkos_ENABLE_PTHREAD=on`` +or ``KOKKOS_DEVICES=Pthread``). While binding of threads to individual +or groups of CPU cores is managed in OpenMP with environment variables, +you need assistance from either the "hwloc" or "libnuma" library for the +Pthread thread parallelization option. To enable use with CMake: +``-DKokkos_ENABLE_HWLOC=on`` or ``-DKokkos_ENABLE_LIBNUMA=on``; and with +conventional make: ``KOKKOS_USE_TPLS=hwloc`` or +``KOKKOS_USE_TPLS=libnuma``. + +The CMake option ``-DKokkos_ENABLE_LIBRT=on`` or the makefile setting +``KOKKOS_USE_TPLS=librt`` enables the use of a more accurate timer +mechanism on many Unix-like platforms for internal profiling. + +The CMake option ``-DKokkos_ENABLE_DEBUG=on`` or the makefile setting +``KOKKOS_DEBUG=yes`` enables printing of run-time +debugging information that can be useful. It also enables runtime +bounds checking on Kokkos data structures. As to be expected, enabling +this option will negatively impact the performance and thus is only +recommended when developing a Kokkos-enabled style in LAMMPS. + +The CMake option ``-DKokkos_ENABLE_CUDA_UVM=on`` or the makefile +setting ``KOKKOS_CUDA_OPTIONS=enable_lambda,force_uvm`` enables the +use of CUDA "Unified Virtual Memory" in Kokkos. Please note, that +the LAMMPS KOKKOS package must **always** be compiled with the +*enable_lambda* option when using GPUs. + ---------- .. _latte: diff --git a/doc/src/Speed_kokkos.rst b/doc/src/Speed_kokkos.rst index 56490e8e84..3269564d21 100644 --- a/doc/src/Speed_kokkos.rst +++ b/doc/src/Speed_kokkos.rst @@ -28,27 +28,30 @@ compatible with specific hardware. .. note:: - To build with Kokkos support for NVIDIA GPUs, NVIDIA CUDA + To build with Kokkos support for NVIDIA GPUs, the NVIDIA CUDA toolkit software version 9.0 or later must be installed on your system. See - the discussion for the :doc:`GPU package ` for details of how - to check and do this. + the discussion for the :doc:`GPU package ` for details of + how to check and do this. .. note:: - Kokkos with CUDA currently implicitly assumes that the MPI library - is CUDA-aware. This is not always the case, especially when using - pre-compiled MPI libraries provided by a Linux distribution. This is not - a problem when using only a single GPU with a single MPI rank. When - running with multiple MPI ranks, you may see segmentation faults without - CUDA-aware MPI support. These can be avoided by adding the flags :doc:`-pk kokkos cuda/aware off ` to the LAMMPS command line or by - using the command :doc:`package kokkos cuda/aware off ` in the - input file. + Kokkos with CUDA currently implicitly assumes that the MPI library is + CUDA-aware. This is not always the case, especially when using + pre-compiled MPI libraries provided by a Linux distribution. This is + not a problem when using only a single GPU with a single MPI + rank. When running with multiple MPI ranks, you may see segmentation + faults without CUDA-aware MPI support. These can be avoided by adding + the flags :doc:`-pk kokkos cuda/aware off ` to the + LAMMPS command line or by using the command :doc:`package kokkos + cuda/aware off ` in the input file. -**Building LAMMPS with the KOKKOS package:** +Building LAMMPS with the KOKKOS package +""""""""""""""""""""""""""""""""""""""" See the :ref:`Build extras ` doc page for instructions. -**Running LAMMPS with the KOKKOS package:** +Running LAMMPS with the KOKKOS package +"""""""""""""""""""""""""""""""""""""" All Kokkos operations occur within the context of an individual MPI task running on a single node of the machine. The total number of MPI @@ -57,7 +60,8 @@ usual manner via the mpirun or mpiexec commands, and is independent of Kokkos. E.g. the mpirun command in OpenMPI does this via its -np and -npernode switches. Ditto for MPICH via -np and -ppn. -**Running on a multi-core CPU:** +Running on a multi-core CPU +^^^^^^^^^^^^^^^^^^^^^^^^^^^ Here is a quick overview of how to use the KOKKOS package for CPU acceleration, assuming one or more 16-core nodes. @@ -133,7 +137,8 @@ atom. When using the Kokkos Serial back end or the OpenMP back end with a single thread, no duplication or atomic operations are used. For CUDA and half neighbor lists, the KOKKOS package always uses atomic operations. -**Core and Thread Affinity:** +CPU Cores, Sockets and Thread Affinity +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ When using multi-threading, it is important for performance to bind both MPI tasks to physical cores, and threads to physical cores, so @@ -147,15 +152,16 @@ for your MPI installation), binding can be forced with these flags: OpenMPI 1.8: mpirun -np 2 --bind-to socket --map-by socket ./lmp_openmpi ... Mvapich2 2.0: mpiexec -np 2 --bind-to socket --map-by socket ./lmp_mvapich ... -For binding threads with KOKKOS OpenMP, use thread affinity -environment variables to force binding. With OpenMP 3.1 (gcc 4.7 or -later, intel 12 or later) setting the environment variable -OMP_PROC_BIND=true should be sufficient. In general, for best -performance with OpenMP 4.0 or better set OMP_PROC_BIND=spread and -OMP_PLACES=threads. For binding threads with the KOKKOS pthreads -option, compile LAMMPS the KOKKOS HWLOC=yes option as described below. +For binding threads with KOKKOS OpenMP, use thread affinity environment +variables to force binding. With OpenMP 3.1 (gcc 4.7 or later, intel 12 +or later) setting the environment variable ``OMP_PROC_BIND=true`` should +be sufficient. In general, for best performance with OpenMP 4.0 or later +set ``OMP_PROC_BIND=spread`` and ``OMP_PLACES=threads``. For binding +threads with the KOKKOS pthreads option, compile LAMMPS with the hwloc +or libnuma support enabled as described in the :ref:`extra build options page `. -**Running on Knight's Landing (KNL) Intel Xeon Phi:** +Running on Knight's Landing (KNL) Intel Xeon Phi +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Here is a quick overview of how to use the KOKKOS package for the Intel Knight's Landing (KNL) Xeon Phi: @@ -213,7 +219,8 @@ threads/task as Nt. The product of these two values should be N, i.e. them in "native" mode, not "offload" mode like the USER-INTEL package supports. -**Running on GPUs:** +Running on GPUs +^^^^^^^^^^^^^^^ Use the "-k" :doc:`command-line switch ` to specify the number of GPUs per node. Typically the -np setting of the mpirun command @@ -277,7 +284,8 @@ one or more nodes, each with two GPUs: kspace, etc., you must set the environment variable CUDA_LAUNCH_BLOCKING=1. However, this will reduce performance and is not recommended for production runs. -**Run with the KOKKOS package by editing an input script:** +Run with the KOKKOS package by editing an input script +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Alternatively the effect of the "-sf" or "-pk" switches can be duplicated by adding the :doc:`package kokkos ` or :doc:`suffix kk ` commands to your input script. @@ -300,17 +308,24 @@ You only need to use the :doc:`package kokkos ` command if you wish to change any of its option defaults, as set by the "-k on" :doc:`command-line switch `. -**Using OpenMP threading and CUDA together (experimental):** +**Using OpenMP threading and CUDA together:** With the KOKKOS package, both OpenMP multi-threading and GPUs can be -used together in a few special cases. In the Makefile, the -KOKKOS_DEVICES variable must include both "Cuda" and "OpenMP", as is -the case for /src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi +compiled and used together in a few special cases. In the makefile for +the conventional build, the KOKKOS_DEVICES variable must include both, +"Cuda" and "OpenMP", as is the case for ``/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi``. .. code-block:: bash KOKKOS_DEVICES=Cuda,OpenMP +When building with CMake you need to enable both features as it is done +in the ``kokkos-cuda.cmake`` CMake preset file. + +.. code-block:: bash + + cmake ../cmake -DKokkos_ENABLE_CUDA=yes -DKokkos_ENABLE_OPENMP=yes + The suffix "/kk" is equivalent to "/kk/device", and for Kokkos CUDA, using the "-sf kk" in the command line gives the default CUDA version everywhere. However, if the "/kk/host" suffix is added to a specific @@ -344,7 +359,8 @@ suffix for kspace and bonds, angles, etc. in the input file and the sure the environment variable CUDA_LAUNCH_BLOCKING is not set to "1" so CPU/GPU overlap can occur. -**Speed-ups to expect:** +Performance to expect +""""""""""""""""""""" The performance of KOKKOS running in different modes is a function of your hardware, which KOKKOS-enable styles are used, and the problem @@ -361,48 +377,26 @@ Generally speaking, the following rules of thumb apply: performance of a KOKKOS style is a bit slower than the USER-OMP package. * When running large number of atoms per GPU, KOKKOS is typically faster - than the GPU package. + than the GPU package when compiled for double precision. The benefit + of using single or mixed precision with the GPU package depends + significantly on the hardware in use and the simulated system and pair + style. * When running on Intel hardware, KOKKOS is not as fast as - the USER-INTEL package, which is optimized for that hardware. + the USER-INTEL package, which is optimized for x86 hardware (not just + from Intel) and compilation with the Intel compilers. The USER-INTEL + package also can increase the vector length of vector instructions + by switching to single or mixed precision mode. See the `Benchmark page `_ of the LAMMPS web site for performance of the KOKKOS package on different hardware. -**Advanced Kokkos options:** - -There are other allowed options when building with the KOKKOS package. -As explained on the :ref:`Build extras ` doc page, -they can be set either as variables on the make command line or in -Makefile.machine, or they can be specified as CMake variables. Each -takes a value shown below. The default value is listed, which is set -in the lib/kokkos/Makefile.kokkos file. For a full listing of all options, -see lib/kokkos/Makefile.kokkos. - -* KOKKOS_USE_TPLS, values = *hwloc*\ , *librt*\ , *experimental_memkind*, default = *none* -* KOKKOS_DEBUG, values = *yes*\ , *no*\ , default = *no* -* KOKKOS_CUDA_OPTIONS, values = *force_uvm*, *use_ldg*, *rdc*\ , *enable_lambda*\ , *enable_constexpr*, default = *enable_lambda* - -KOKKOS_USE_TPLS=hwloc binds threads to hardware cores, so they do not -migrate during a simulation. KOKKOS_USE_TPLS=hwloc should always be -used if running with KOKKOS_DEVICES=Pthreads for pthreads. It is not -necessary for KOKKOS_DEVICES=OpenMP for OpenMP, because OpenMP -provides alternative methods via environment variables for binding -threads to hardware cores. More info on binding threads to cores is -given on the :doc:`Speed omp ` doc page. - -KOKKOS_USE_TPLS=librt enables use of a more accurate timer mechanism -on most Unix platforms. This library is not available on all -platforms. - -KOKKOS_DEBUG is only useful when developing a Kokkos-enabled style -within LAMMPS. KOKKOS_DEBUG=yes enables printing of run-time -debugging information that can be useful. It also enables runtime -bounds checking on Kokkos data structures. - -KOKKOS_CUDA_OPTIONS are additional options for CUDA. The LAMMPS KOKKOS -package must be compiled with the *enable_lambda* option when using -GPUs. +Advanced Kokkos options +""""""""""""""""""""""" + +There are other allowed options when building with the KOKKOS package +that can improve performance or assist in debugging or profiling. +They are explained on the :ref:`KOKKOS section of the build extras ` doc page, Restrictions """""""""""" diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index c19349f3e6..4dd258f622 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -499,6 +499,7 @@ cuda Cuda CUDA CuH +cuFFT Cummins Curk customIDs @@ -1544,6 +1545,7 @@ libmeam libmessage libmpi libmpich +libnuma libplumed libplumedKernel libpng -- GitLab From 9f923c51f8f0cd416c08a43a1c249df0ac906386 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 21 Apr 2020 12:07:34 -0400 Subject: [PATCH 157/235] update singularity definition files for ubuntu variants to enable more LAMMPS build options and features --- tools/singularity/ubuntu16.04.def | 2 +- tools/singularity/ubuntu18.04.def | 4 ++++ tools/singularity/ubuntu18.04_amd_rocm.def | 10 ++++++++++ tools/singularity/ubuntu18.04_intel_opencl.def | 10 ++++++++++ tools/singularity/ubuntu18.04_nvidia.def | 10 ++++++++++ tools/singularity/ubuntu20.04.def | 5 ++++- 6 files changed, 39 insertions(+), 2 deletions(-) diff --git a/tools/singularity/ubuntu16.04.def b/tools/singularity/ubuntu16.04.def index b6833707a2..ea661cf083 100644 --- a/tools/singularity/ubuntu16.04.def +++ b/tools/singularity/ubuntu16.04.def @@ -8,7 +8,7 @@ From: ubuntu:16.04 apt-get install --no-install-recommends -y \ bc build-essential curl doxygen vim-nox wget \ make cmake cmake-curses-gui ninja-build git \ - rsync ssh \ + rsync ssh less \ ccache gcc g++ gfortran \ mpi-default-bin mpi-default-dev \ libfftw3-dev libjpeg-dev libpng12-dev libblas-dev liblapack-dev \ diff --git a/tools/singularity/ubuntu18.04.def b/tools/singularity/ubuntu18.04.def index 4285f8d3a4..31c14f6830 100644 --- a/tools/singularity/ubuntu18.04.def +++ b/tools/singularity/ubuntu18.04.def @@ -20,15 +20,19 @@ From: ubuntu:18.04 gfortran \ git \ hdf5-tools \ + less \ libblas-dev \ libeigen3-dev \ libenchant-dev \ libfftw3-dev \ libgsl-dev \ libhdf5-serial-dev \ + libhwloc-dev \ libjpeg-dev \ liblapack-dev \ + libomp-dev \ libopenblas-dev \ + libnuma-dev \ libpng-dev \ libproj-dev \ libvtk6-dev \ diff --git a/tools/singularity/ubuntu18.04_amd_rocm.def b/tools/singularity/ubuntu18.04_amd_rocm.def index f653e65130..0338ff3c45 100644 --- a/tools/singularity/ubuntu18.04_amd_rocm.def +++ b/tools/singularity/ubuntu18.04_amd_rocm.def @@ -24,14 +24,18 @@ From: rocm/dev-ubuntu-18.04 gfortran \ git \ hdf5-tools \ + kmod \ + less \ libblas-dev \ libeigen3-dev \ libenchant-dev \ libfftw3-dev \ libgsl-dev \ libhdf5-serial-dev \ + libhwloc-dev \ libjpeg-dev \ liblapack-dev \ + libomp-dev \ libopenblas-dev \ libnuma-dev \ libpng-dev \ @@ -53,6 +57,12 @@ From: rocm/dev-ubuntu-18.04 rocm-libs \ rsync \ ssh \ + texlive \ + texlive-latex-recommended \ + texlive-pictures \ + texlive-publishers \ + texlive-science \ + dvipng \ vim-nox \ virtualenv \ voro++-dev \ diff --git a/tools/singularity/ubuntu18.04_intel_opencl.def b/tools/singularity/ubuntu18.04_intel_opencl.def index 389c75699c..6dabb94cb1 100644 --- a/tools/singularity/ubuntu18.04_intel_opencl.def +++ b/tools/singularity/ubuntu18.04_intel_opencl.def @@ -22,15 +22,19 @@ From: ubuntu:18.04 gfortran \ git \ hdf5-tools \ + less \ libblas-dev \ libeigen3-dev \ libenchant-dev \ libfftw3-dev \ libgsl-dev \ libhdf5-serial-dev \ + libhwloc-dev \ libjpeg-dev \ liblapack-dev \ + libomp-dev \ libopenblas-dev \ + libnuma-dev \ libpng-dev \ libproj-dev \ libvtk6-dev \ @@ -51,6 +55,12 @@ From: ubuntu:18.04 python3-virtualenv \ rsync \ ssh \ + texlive \ + texlive-latex-recommended \ + texlive-pictures \ + texlive-publishers \ + texlive-science \ + dvipng \ vim-nox \ virtualenv \ voro++-dev \ diff --git a/tools/singularity/ubuntu18.04_nvidia.def b/tools/singularity/ubuntu18.04_nvidia.def index 9392821d7e..bec17adf7f 100644 --- a/tools/singularity/ubuntu18.04_nvidia.def +++ b/tools/singularity/ubuntu18.04_nvidia.def @@ -22,15 +22,19 @@ From: nvidia/cuda:10.2-devel-ubuntu18.04 gfortran \ git \ hdf5-tools \ + less \ libblas-dev \ libeigen3-dev \ libenchant-dev \ libfftw3-dev \ libgsl-dev \ libhdf5-serial-dev \ + libhwloc-dev \ libjpeg-dev \ liblapack-dev \ + libomp-dev \ libopenblas-dev \ + libnuma-dev \ libpng-dev \ libproj-dev \ libvtk6-dev \ @@ -51,6 +55,12 @@ From: nvidia/cuda:10.2-devel-ubuntu18.04 python3-virtualenv \ rsync \ ssh \ + texlive \ + texlive-latex-recommended \ + texlive-pictures \ + texlive-publishers \ + texlive-science \ + dvipng \ vim-nox \ virtualenv \ voro++-dev \ diff --git a/tools/singularity/ubuntu20.04.def b/tools/singularity/ubuntu20.04.def index 37c67b9373..028f5a09c7 100644 --- a/tools/singularity/ubuntu20.04.def +++ b/tools/singularity/ubuntu20.04.def @@ -20,16 +20,19 @@ From: ubuntu:20.04 gfortran \ git \ hdf5-tools \ + less \ libblas-dev \ libeigen3-dev \ libenchant-dev \ libfftw3-dev \ libgsl-dev \ libhdf5-serial-dev \ + libhwloc-dev \ libjpeg-dev \ liblapack-dev \ - libopenblas-dev \ libomp-dev \ + libopenblas-dev \ + libnuma-dev \ libpng-dev \ libproj-dev \ libvtk6-dev \ -- GitLab From ea31fc11a61e9aa39d526eba8e74d4b9e897a0e1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 21 Apr 2020 12:44:13 -0400 Subject: [PATCH 158/235] add more explicit note about lack of support for pair styles in compute centroid/stress/atom --- doc/src/compute_stress_atom.rst | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst index 48e8b9c69c..b8b3cb0ea1 100644 --- a/doc/src/compute_stress_atom.rst +++ b/doc/src/compute_stress_atom.rst @@ -2,6 +2,7 @@ compute stress/atom command =========================== + compute centroid/stress/atom command ==================================== @@ -223,15 +224,14 @@ The per-atom array values will be in pressure\*volume Restrictions """""""""""" -Currently, compute *centroid/stress/atom* does not support -pair styles with many-body interactions, -such as :doc:`Tersoff `, -and LAMMPS will generate an error in such cases. -In principal, equivalent formulation -to that of angle, dihedral and improper contributions -in the virial :math:`W_{ab}` formula -can also be applied to the many-body pair styles, -and is planned in the future. + +Currently (Spring 2020), compute *centroid/stress/atom* does not support +pair styles with many-body interactions, such as :doc:`Tersoff +`, or pair styles with long-range Coulomb interactions. +LAMMPS will generate an error in such cases. In principal, equivalent +formulation to that of angle, dihedral and improper contributions in the +virial :math:`W_{ab}` formula can also be applied to the many-body pair +styles, and is planned in the future. Related commands """""""""""""""" -- GitLab From 0f9d8efe69817b3f8fc478bec2d29dce2712e05e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 21 Apr 2020 12:50:27 -0400 Subject: [PATCH 159/235] state in external Kokkos error message the version 3.1 or later is required --- cmake/Modules/Packages/KOKKOS.cmake | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 3aaba0c4fd..eb549519d1 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -55,7 +55,7 @@ if(DOWNLOAD_KOKKOS) elseif(EXTERNAL_KOKKOS) find_package(Kokkos 3.1) if(NOT Kokkos_FOUND) - message(FATAL_ERROR "KOKKOS library not found, help CMake to find it by setting KOKKOS_LIBRARY, or set DOWNLOAD_KOKKOS=ON to download it") + message(FATAL_ERROR "KOKKOS library version 3.1 or later not found, help CMake to find it by setting KOKKOS_LIBRARY, or set DOWNLOAD_KOKKOS=ON to download it") endif() target_link_libraries(lammps PRIVATE Kokkos::kokkos) else() -- GitLab From db4c6e4056027e6346e24b3829ef0f8895c868d6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 21 Apr 2020 19:31:18 -0400 Subject: [PATCH 160/235] update include file conventions since we no longer require C++98 for LAMMPS core files --- doc/include-file-conventions.md | 19 ++++++------------- 1 file changed, 6 insertions(+), 13 deletions(-) diff --git a/doc/include-file-conventions.md b/doc/include-file-conventions.md index 132f2ec4eb..1b8e79d71e 100644 --- a/doc/include-file-conventions.md +++ b/doc/include-file-conventions.md @@ -49,22 +49,15 @@ include files provided with LAMMPS are included with double quotes For headers declaring functions of the C-library, the corresponding C++ versions should be included (examples: `#include ` or -`#include `). However, these includes are limited to those defined -in the C++98 standard. Some files thus must use the older style until -the minimum C++ standard requirement of LAMMPS is lifted to C++11 or -even beyond (examples: `#include ` versus `#include ` -or `#include ` versus `#include `). +`#include ` instead of `#include ` or +`#include` ). ### C++ Standard Compliance -LAMMPS core files currently correspond to the C++98 standard. Files -requiring C++11 or later are only permitted in (optional) packages -and particularly packages that are not part of the list of commonly -used packages such as MOLECULE, KSPACE, MANYBODY, or RIGID. - -Also, LAMMPS uses the C-style stdio library for I/O instead of iostreams. -Since using both at the same time can cause problems, iostreams should -be avoided where possible. +LAMMPS core files use standard conforming C++ compatible with the +C++11 standard, unless explicitly noted. Also, LAMMPS uses the C-style +stdio library for I/O instead of iostreams. Since using both at the +same time can cause problems, iostreams should be avoided where possible. ### Lean Header Files -- GitLab From 5eccaecf9b59fba1fae6408a87a896b5a9ba6cac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 21 Apr 2020 19:31:57 -0400 Subject: [PATCH 161/235] use #include now that we require C++11 --- src/hashlittle.h | 2 +- src/info.cpp | 2 +- src/math_special.cpp | 2 +- src/timer.cpp | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/hashlittle.h b/src/hashlittle.h index 75380d366b..aafde922b7 100644 --- a/src/hashlittle.h +++ b/src/hashlittle.h @@ -6,7 +6,7 @@ #define LMP_HASHLITTLE_H #include -#include +#include namespace LAMMPS_NS { uint32_t hashlittle(const void *key, size_t length, uint32_t); diff --git a/src/info.cpp b/src/info.cpp index c02a0499fc..9cb6528f7d 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -53,7 +53,7 @@ #ifdef _WIN32 #define PSAPI_VERSION 1 #include -#include // requires C++-11 +#include #include #else #include diff --git a/src/math_special.cpp b/src/math_special.cpp index d4abc36f25..c8aa248910 100644 --- a/src/math_special.cpp +++ b/src/math_special.cpp @@ -1,6 +1,6 @@ #include "math_special.h" #include -#include // IWYU pragma: keep +#include // IWYU pragma: keep using namespace LAMMPS_NS; diff --git a/src/timer.cpp b/src/timer.cpp index 0a5e56ab35..41a0166a89 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -21,7 +21,7 @@ #ifdef _WIN32 #include -#include // requires C++-11 +#include #else #include #include -- GitLab From 0288bb4b6b2d0eec681ee428d57cd81b18e1d081 Mon Sep 17 00:00:00 2001 From: wverestek Date: Wed, 22 Apr 2020 13:27:10 +0200 Subject: [PATCH 162/235] small modification to fix bond/react to allow equal style variables as probability o On branch master Your branch is up to date with 'origin/master'. Changes to be committed: modified: doc/src/fix_bond_react.rst new file: examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability modified: src/USER-REACTION/fix_bond_react.cpp modified: src/USER-REACTION/fix_bond_react.h --- doc/src/fix_bond_react.rst | 6 +- .../in.large_nylon_melt_variable_probability | 55 +++++++++++++++++++ src/USER-REACTION/fix_bond_react.cpp | 35 +++++++++++- src/USER-REACTION/fix_bond_react.h | 1 + 4 files changed, 93 insertions(+), 4 deletions(-) create mode 100644 examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index 8daa52a73d..3467932500 100644 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -419,8 +419,10 @@ it occurs: The *prob* keyword can affect whether or not an eligible reaction actually occurs. The fraction setting must be a value between 0.0 and -1.0. A uniform random number between 0.0 and 1.0 is generated and the -eligible reaction only occurs if the random number is less than the +1.0 or can be an equal style variable. In the later case the variable +is evaluated during runtime and adjusted to be between 0.0 and 1.0 if +necessary. A uniform random number between 0.0 and 1.0 is generated and +the eligible reaction only occurs if the random number is less than the fraction. Up to N reactions are permitted to occur, as optionally specified by the *max_rxn* keyword. diff --git a/examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability b/examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability new file mode 100644 index 0000000000..f169f19504 --- /dev/null +++ b/examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability @@ -0,0 +1,55 @@ +# 35,000 atom nylon melt example + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data large_nylon_melt.data.gz + +variable runsteps equal 200 +varaible prob equal step/v_runsteps + +velocity all create 800.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.data_template +molecule mol2 rxn1_stp1_reacted.data_template +molecule mol3 rxn1_stp2_unreacted.data_template +molecule mol4 rxn1_stp2_reacted.data_template + +thermo 50 + +# dump 1 all xyz 100 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 & + react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map + +# stable at 800K +fix 1 statted_grp_REACT nvt temp 800 800 100 + +# in order to customize behavior of reacting atoms, +# you can use the internally created 'bond_react_MASTER_group', like so: +# fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts + +# restart 100 restart1 restart2 + +run 200 + +# write_restart restart_longrun +# write_data restart_longrun.data diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index 44e2bd172e..ae4c977f4d 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -39,6 +39,8 @@ Contributing Author: Jacob Gissinger (jacob.gissinger@colorado.edu) #include "math_extra.h" #include "memory.h" #include "error.h" +#include "input.h" +#include "variable.h" #include @@ -175,6 +177,8 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : memory->create(nghostlyskips,nreacts,"bond/react:nghostlyskips"); memory->create(seed,nreacts,"bond/react:seed"); memory->create(limit_duration,nreacts,"bond/react:limit_duration"); + memory->create(var_fraction_flag,nreacts,"bond/react:var_fraction_flag"); + memory->create(var_fraction_id,nreacts,"bond/react:var_fraction_id"); memory->create(stabilize_steps_flag,nreacts,"bond/react:stabilize_steps_flag"); memory->create(update_edges_flag,nreacts,"bond/react:update_edges_flag"); memory->create(constraints,1,MAXCONARGS,"bond/react:constraints"); @@ -193,6 +197,8 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : fraction[i] = 1; seed[i] = 12345; max_rxn[i] = INT_MAX; + var_fraction_flag[i] = 0; + var_fraction_id[i] = 0; stabilize_steps_flag[i] = 0; update_edges_flag[i] = 0; // set default limit duration to 60 timesteps @@ -251,7 +257,23 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg],"prob") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/react command: " "'prob' keyword has too few arguments"); - fraction[rxn] = force->numeric(FLERR,arg[iarg+1]); + // check if probability is a variable + if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) { + int n = strlen(&arg[iarg+1][2]) + 1; + char *fracstr = new char[n]; + strcpy(fracstr,&arg[iarg+1][2]); + var_fraction_id[rxn] = input->variable->find(fracstr); + if (var_fraction_id[rxn] < 0) + error->all(FLERR,"variable name for fix bond/react does not exist"); + if (! input->variable->equalstyle(var_fraction_id[rxn])) + error->all(FLERR,"variable in bond/react is not equal style"); + fraction[rxn] = input->variable->compute_equal(var_fraction_id[rxnID]); + var_fraction_flag[rxn] = 1.0; + delete [] fracstr; + } else { + // otherwise probability should be a number + fraction[rxn] = force->numeric(FLERR,arg[iarg+1]); + } seed[rxn] = force->inumeric(FLERR,arg[iarg+2]); if (fraction[rxn] < 0.0 || fraction[rxn] > 1.0) error->all(FLERR,"Illegal fix bond/react command: " @@ -447,6 +469,8 @@ FixBondReact::~FixBondReact() memory->destroy(nlocalskips); memory->destroy(nghostlyskips); memory->destroy(limit_duration); + memory->destroy(var_fraction_flag); + memory->destroy(var_fraction_id); memory->destroy(stabilize_steps_flag); memory->destroy(update_edges_flag); @@ -824,10 +848,17 @@ void FixBondReact::post_integrate() comm->reverse_comm_fix(this); } + // update reaction probability + if (var_fraction_flag[rxnID]) { + fraction[rxnID] = input->variable->compute_equal(var_fraction_id[rxnID]); + if (fraction[rxnID] < 0.0) fraction[rxnID] = 0.0; + if (fraction[rxnID] > 1.0) fraction[rxnID] = 1.0; + } + // each atom now knows its winning partner // for prob check, generate random value for each atom with a bond partner // forward comm of partner and random value, so ghosts have it - + if (fraction[rxnID] < 1.0) { for (int i = 0; i < nlocal; i++) if (partner[i]) probability[i] = random[rxnID]->uniform(); diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h index 84cb9401f8..6f5ec9c7d7 100644 --- a/src/USER-REACTION/fix_bond_react.h +++ b/src/USER-REACTION/fix_bond_react.h @@ -64,6 +64,7 @@ class FixBondReact : public Fix { int custom_exclude_flag; int *stabilize_steps_flag; int *update_edges_flag; + int *var_fraction_flag, *var_fraction_id; int nconstraints; int narrhenius; double **constraints; -- GitLab From 48ab70f9eefe9748330e6888cc2ced70c6d92475 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 22 Apr 2020 07:30:06 -0400 Subject: [PATCH 163/235] avoid segfault when using compute_scalar() on the initial step and no scaling has yet been done. --- src/fix_heat.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp index 67d445df92..65ca47c46d 100644 --- a/src/fix_heat.cpp +++ b/src/fix_heat.cpp @@ -300,6 +300,7 @@ double FixHeat::compute_scalar() { double average_scale = scale; if (hstyle == ATOM) { + if (!vscale) return 1.0; double scale_sum = 0.0; int ncount = 0; int *mask = atom->mask; -- GitLab From 1751a27ff6c6fbcc19c15a97b9c7c952f7aaf975 Mon Sep 17 00:00:00 2001 From: wverestek Date: Wed, 22 Apr 2020 14:07:11 +0200 Subject: [PATCH 164/235] removing example script from nylon melt and adding to tiny nylon --- .../in.large_nylon_melt_variable_probability | 55 ----- ...tiny_nylon.stabilized_variable_probability | 56 +++++ .../log.22Apr20.tiny_nylon.unstabilized.g++ | 199 ++++++++++++++++++ 3 files changed, 255 insertions(+), 55 deletions(-) delete mode 100644 examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability create mode 100644 examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability create mode 100644 examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++ diff --git a/examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability b/examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability deleted file mode 100644 index f169f19504..0000000000 --- a/examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability +++ /dev/null @@ -1,55 +0,0 @@ -# 35,000 atom nylon melt example - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -read_data large_nylon_melt.data.gz - -variable runsteps equal 200 -varaible prob equal step/v_runsteps - -velocity all create 800.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.data_template -molecule mol2 rxn1_stp1_reacted.data_template -molecule mol3 rxn1_stp2_unreacted.data_template -molecule mol4 rxn1_stp2_reacted.data_template - -thermo 50 - -# dump 1 all xyz 100 test_vis.xyz - -fix myrxns all bond/react stabilization yes statted_grp .03 & - react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & - react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map - -# stable at 800K -fix 1 statted_grp_REACT nvt temp 800 800 100 - -# in order to customize behavior of reacting atoms, -# you can use the internally created 'bond_react_MASTER_group', like so: -# fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 - -thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts - -# restart 100 restart1 restart2 - -run 200 - -# write_restart restart_longrun -# write_data restart_longrun.data diff --git a/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability b/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability new file mode 100644 index 0000000000..2c101ac77c --- /dev/null +++ b/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability @@ -0,0 +1,56 @@ +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data + +variable runsteps equal 1000 +variable prob1 equal step/v_runsteps*2 +variable prob2 equal (step/v_runsteps)>0.5 + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.data_template +molecule mol2 rxn1_stp1_reacted.data_template +molecule mol3 rxn1_stp2_unreacted.data_template +molecule mol4 rxn1_stp2_reacted.data_template + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 & + react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 & + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run ${runsteps} + +# write_restart restart_longrun +# write_data restart_longrun.data diff --git a/examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++ b/examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++ new file mode 100644 index 0000000000..9fbd807c85 --- /dev/null +++ b/examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++ @@ -0,0 +1,199 @@ +LAMMPS (15 Apr 2020) +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000278722 secs + read_data CPU = 0.0146239 secs + +variable runsteps equal 1000 +variable prob1 equal step/v_runsteps*2 +variable prob2 equal (step/v_runsteps)>0.5 + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.data_template +Read molecule template mol1: + 1 molecules + 18 atoms with max type 8 + 16 bonds with max type 14 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 14 impropers with max type 11 +molecule mol2 rxn1_stp1_reacted.data_template +Read molecule template mol2: + 1 molecules + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 20 impropers with max type 1 +molecule mol3 rxn1_stp2_unreacted.data_template +Read molecule template mol3: + 1 molecules + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 16 impropers with max type 1 +molecule mol4 rxn1_stp2_reacted.data_template +Read molecule template mol4: + 1 molecules + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 10 impropers with max type 13 + +thermo 50 + +dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 +WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:2052) +WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:2052) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run ${runsteps} +run 1000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:332) + G vector (1/distance) = 0.0534597 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0402256 + estimated relative force accuracy = 0.000121138 + using double precision KISS FFT + 3d grid and FFT values/proc = 343 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Inconsistent image flags (../domain.cpp:812) +Per MPI rank memory allocation (min/avg/max) = 34.78 | 34.78 | 34.78 Mbytes +Step Temp Press Density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 0 0 + 50 262.63913 -492.10749 0.0034851739 0.1 0 1 0 + 100 766.52962 -29.714349 0.0034851739 0.2 0 1 0 + 150 503.86837 50.220304 0.0034851739 0.3 0 1 0 + 200 456.51295 12.312892 0.0034851739 0.4 0 1 0 + 250 391.54928 9.2335844 0.0034851739 0.5 0 1 0 + 300 336.6988 -47.193937 0.0034851739 0.6 0 1 0 + 350 254.06985 -9.2867898 0.0034851739 0.7 0 1 0 + 400 259.41098 -25.657321 0.0034851739 0.8 0 1 0 + 450 258.10364 22.5086 0.0034851739 0.9 0 1 0 + 500 272.13412 -6.5391448 0.0034851739 1 0 1 0 + 550 202.75504 54.658731 0.0034851739 1.1 1 1 1 + 600 344.79887 23.798478 0.0034851739 1.2 1 1 1 + 650 328.44488 -29.908484 0.0034851739 1.3 1 1 1 + 700 280.13593 -8.3223255 0.0034851739 1.4 1 1 1 + 750 300.67624 1.0632669 0.0034851739 1.5 1 1 1 + 800 376.64234 12.488392 0.0034851739 1.6 1 1 1 + 850 321.07642 19.814074 0.0034851739 1.7 1 1 1 + 900 332.23751 30.814079 0.0034851739 1.8 1 1 1 + 950 311.14029 5.7853136 0.0034851739 1.9 1 1 1 + 1000 253.14634 -37.560642 0.0034851739 2 1 1 1 +Loop time of 0.580684 on 1 procs for 1000 steps with 44 atoms + +Performance: 148.790 ns/day, 0.161 hours/ns, 1722.106 timesteps/s +95.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.090707 | 0.090707 | 0.090707 | 0.0 | 15.62 +Bond | 0.18541 | 0.18541 | 0.18541 | 0.0 | 31.93 +Kspace | 0.065715 | 0.065715 | 0.065715 | 0.0 | 11.32 +Neigh | 0.085003 | 0.085003 | 0.085003 | 0.0 | 14.64 +Comm | 0.0068229 | 0.0068229 | 0.0068229 | 0.0 | 1.17 +Output | 0.096583 | 0.096583 | 0.096583 | 0.0 | 16.63 +Modify | 0.047377 | 0.047377 | 0.047377 | 0.0 | 8.16 +Other | | 0.00307 | | | 0.53 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 722 ave 722 max 722 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 722 +Ave neighs/atom = 16.4091 +Ave special neighs/atom = 9.77273 +Neighbor list builds = 1000 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 -- GitLab From 34d73a3c67075f837b928d4a9e59308ebb1a1f49 Mon Sep 17 00:00:00 2001 From: wverestek <46591944+wverestek@users.noreply.github.com> Date: Wed, 22 Apr 2020 14:10:43 +0200 Subject: [PATCH 165/235] wrong script. --- .../in.large_nylon_melt_variable_probability | 55 ------------------- 1 file changed, 55 deletions(-) delete mode 100644 examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability diff --git a/examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability b/examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability deleted file mode 100644 index f169f19504..0000000000 --- a/examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability +++ /dev/null @@ -1,55 +0,0 @@ -# 35,000 atom nylon melt example - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -read_data large_nylon_melt.data.gz - -variable runsteps equal 200 -varaible prob equal step/v_runsteps - -velocity all create 800.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.data_template -molecule mol2 rxn1_stp1_reacted.data_template -molecule mol3 rxn1_stp2_unreacted.data_template -molecule mol4 rxn1_stp2_reacted.data_template - -thermo 50 - -# dump 1 all xyz 100 test_vis.xyz - -fix myrxns all bond/react stabilization yes statted_grp .03 & - react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & - react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map - -# stable at 800K -fix 1 statted_grp_REACT nvt temp 800 800 100 - -# in order to customize behavior of reacting atoms, -# you can use the internally created 'bond_react_MASTER_group', like so: -# fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 - -thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts - -# restart 100 restart1 restart2 - -run 200 - -# write_restart restart_longrun -# write_data restart_longrun.data -- GitLab From 73bf1874c5f8f284da7658c06b4d40460395e02b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 22 Apr 2020 08:12:56 -0400 Subject: [PATCH 166/235] update code owner entry for fix bond/react --- .github/CODEOWNERS | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index d44b3dfb4d..87f3dd1f22 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -45,7 +45,7 @@ src/GPU/pair_vashishta_gpu.* @andeplane src/KOKKOS/pair_vashishta_kokkos.* @andeplane src/MANYBODY/pair_vashishta_table.* @andeplane src/MANYBODY/pair_atm.* @sergeylishchuk -src/USER-MISC/fix_bond_react.* @jrgissing +src/USER-REACTION/fix_bond_react.* @jrgissing src/USER-MISC/*_grem.* @dstelter92 src/USER-MISC/compute_stress_mop*.* @RomainVermorel -- GitLab From fc10e885b20888bec0077ab9a0391f7f3d014d74 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 22 Apr 2020 08:13:27 -0400 Subject: [PATCH 167/235] make description of eflux as a variable less convoluted --- doc/src/fix_heat.rst | 32 ++++++++++++++++---------------- 1 file changed, 16 insertions(+), 16 deletions(-) diff --git a/doc/src/fix_heat.rst b/doc/src/fix_heat.rst index 82a2b6e7f8..5bb6402d46 100644 --- a/doc/src/fix_heat.rst +++ b/doc/src/fix_heat.rst @@ -47,16 +47,22 @@ and the specified geometric :doc:`region ` in order to have energy added or subtracted to it. If not specified, then the atoms in the group are affected wherever they may move to. -Heat addition/subtraction is performed every N timesteps. The *eflux* -parameter can be specified as a numeric constant or as a variable (see -below). If it is a numeric constant or equal-style variable which -evaluates to a scalar value, then the *eflux* determines the change in -aggregate energy of the entire group of atoms per unit time, e.g. in -eV/psec for :doc:`metal units `. In this case it is an -"extensive" quantity, meaning its magnitude should be scaled with the -number of atoms in the group. Note that since *eflux* has per-time -units (i.e. it is a flux), this means that a larger value of N will -add/subtract a larger amount of energy each time the fix is invoked. +Heat addition/subtraction is performed every N timesteps. + +The *eflux* parameter can be specified as a numeric constant or as an +equal- or atom-style :doc:`variable `. If the value is a +variable, it should be specified as v_name, where *name* is the variable +name. In this case, the variable will be evaluated each timestep, and +its current value(s) used to determine the flux. + +If *eflux* is a numeric constant or equal-style variable which evaluates +to a scalar value, then *eflux* determines the change in aggregate energy +of the entire group of atoms per unit time, e.g. in eV/psec for +:doc:`metal units `. In this case it is an "extensive" quantity, +meaning its magnitude should be scaled with the number of atoms in the +group. Note that since *eflux* also has per-time units (i.e. it is a +flux), this means that a larger value of N will add/subtract a larger +amount of energy each time the fix is invoked. .. note:: @@ -71,12 +77,6 @@ the energy flux for a single atom, again in units of energy per unit time. In this case, each value is an "intensive" quantity, which need not be scaled with the number of atoms in the group. -As mentioned above, the *eflux* parameter can be specified as an -equal-style or atom_style :doc:`variable `. If the value is a -variable, it should be specified as v_name, where name is the variable -name. In this case, the variable will be evaluated each timestep, and -its value(s) used to determine the flux. - Equal-style variables can specify formulas with various mathematical functions, and include :doc:`thermo_style ` command keywords for the simulation box parameters and timestep and elapsed -- GitLab From 623f03e3225a01f1cee996addee51e9364ea6be4 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 22 Apr 2020 14:21:34 -0600 Subject: [PATCH 168/235] cmake: add support for latte super-build --- cmake/Modules/Packages/LATTE.cmake | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake index 4ce8888f37..d6eca1bbbd 100644 --- a/cmake/Modules/Packages/LATTE.cmake +++ b/cmake/Modules/Packages/LATTE.cmake @@ -1,4 +1,11 @@ enable_language(Fortran) + +# using lammps in a super-build setting +if(TARGET LATTE::latte) + target_link_libraries(lammps PRIVATE LATTE::latte) + return() +endif() + find_package(LATTE) if(LATTE_FOUND) set(DOWNLOAD_LATTE_DEFAULT OFF) -- GitLab From 68dd6d0f19b669c29b60ebcc4fd069f8e8cd5d33 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 23 Apr 2020 09:20:38 -0600 Subject: [PATCH 169/235] cmake: move kim-api detection to cmake config --- cmake/LAMMPSConfig.cmake.in | 4 ++-- cmake/Modules/Packages/KIM.cmake | 18 ++++++++---------- 2 files changed, 10 insertions(+), 12 deletions(-) diff --git a/cmake/LAMMPSConfig.cmake.in b/cmake/LAMMPSConfig.cmake.in index 7cd782b3b8..969bd6e929 100644 --- a/cmake/LAMMPSConfig.cmake.in +++ b/cmake/LAMMPSConfig.cmake.in @@ -20,8 +20,8 @@ if(NOT @BUILD_SHARED_LIBS@) find_dependency(ZLIB REQUIRED) endif() if(@PKG_KIM@) - find_dependency(PkgConfig REQUIRED) - pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=@KIM-API_MIN_VERSION@) + find_package(KIM-API @KIM-API_MIN_VERSION@ CONFIG REQUIRED) + add_kim_api_imported_library() if(@CURL_FOUND@) find_dependency(CURL REQUIRED) endif() diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index b4e1fb3502..2a9cb739f7 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -14,13 +14,11 @@ if(CURL_FOUND) target_compile_definitions(lammps PRIVATE -DLMP_NO_SSL_CHECK) endif() endif() -find_package(PkgConfig QUIET) -set(DOWNLOAD_KIM_DEFAULT ON) -if(PKG_CONFIG_FOUND) - pkg_check_modules(KIM-API QUIET libkim-api>=${KIM-API_MIN_VERSION}) - if(KIM-API_FOUND) - set(DOWNLOAD_KIM_DEFAULT OFF) - endif() +find_package(KIM-API ${KIM-API_MIN_VERSION} CONFIG) +if(KIM-API_FOUND) + set(DOWNLOAD_KIM_DEFAULT OFF) +else() + set(DOWNLOAD_KIM_DEFAULT ON) endif() option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT}) if(DOWNLOAD_KIM) @@ -55,7 +53,7 @@ if(DOWNLOAD_KIM) install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")") endif() else() - find_package(PkgConfig REQUIRED) - pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION}) - target_link_libraries(lammps PRIVATE PkgConfig::KIM-API) + find_package(KIM-API ${KIM-API_MIN_VERSION} CONFIG REQUIRED) + add_kim_api_imported_library() + target_link_libraries(lammps PRIVATE kim-api) endif() -- GitLab From 5a9cc9e38056472cfa192ca24ab60ca3a9d7b37f Mon Sep 17 00:00:00 2001 From: wverestek Date: Fri, 24 Apr 2020 09:35:32 +0200 Subject: [PATCH 170/235] updated log files --- .../log.22Apr20.tiny_nylon.unstabilized.g++.1 | 201 ++++++++++++++++++ .../log.22Apr20.tiny_nylon.unstabilized.g++.4 | 201 ++++++++++++++++++ 2 files changed, 402 insertions(+) create mode 100644 examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++.1 create mode 100644 examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++.4 diff --git a/examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++.1 b/examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++.1 new file mode 100644 index 0000000000..16e4deef51 --- /dev/null +++ b/examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++.1 @@ -0,0 +1,201 @@ +LAMMPS (15 Apr 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000385045 secs + read_data CPU = 0.013443 secs + +variable runsteps equal 1000 +variable prob1 equal step/v_runsteps*2 +variable prob2 equal (step/v_runsteps)>0.5 + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.data_template +Read molecule template mol1: + 1 molecules + 18 atoms with max type 8 + 16 bonds with max type 14 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 14 impropers with max type 11 +molecule mol2 rxn1_stp1_reacted.data_template +Read molecule template mol2: + 1 molecules + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 20 impropers with max type 1 +molecule mol3 rxn1_stp2_unreacted.data_template +Read molecule template mol3: + 1 molecules + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 16 impropers with max type 1 +molecule mol4 rxn1_stp2_reacted.data_template +Read molecule template mol4: + 1 molecules + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 10 impropers with max type 13 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 +WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (src/USER-REACTION/fix_bond_react.cpp:2051) +WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (src/USER-REACTION/fix_bond_react.cpp:2051) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run ${runsteps} +run 1000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:332) + G vector (1/distance) = 0.0534597 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0402256 + estimated relative force accuracy = 0.000121138 + using double precision FFTW3 + 3d grid and FFT values/proc = 343 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Inconsistent image flags (src/domain.cpp:812) +Per MPI rank memory allocation (min/avg/max) = 33.78 | 33.78 | 33.78 Mbytes +Step Temp Press Density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 0 0 + 50 262.63913 -492.10749 0.0034851739 0.1 0 1 0 + 100 766.52962 -29.714349 0.0034851739 0.2 0 1 0 + 150 503.86837 50.220304 0.0034851739 0.3 0 1 0 + 200 456.51295 12.312892 0.0034851739 0.4 0 1 0 + 250 391.54928 9.2335844 0.0034851739 0.5 0 1 0 + 300 336.6988 -47.193937 0.0034851739 0.6 0 1 0 + 350 254.06985 -9.2867898 0.0034851739 0.7 0 1 0 + 400 259.41098 -25.657321 0.0034851739 0.8 0 1 0 + 450 258.10364 22.5086 0.0034851739 0.9 0 1 0 + 500 272.13412 -6.5391448 0.0034851739 1 0 1 0 + 550 202.75504 54.658731 0.0034851739 1.1 1 1 1 + 600 344.79887 23.798478 0.0034851739 1.2 1 1 1 + 650 328.44488 -29.908484 0.0034851739 1.3 1 1 1 + 700 280.13593 -8.3223255 0.0034851739 1.4 1 1 1 + 750 300.67624 1.0632669 0.0034851739 1.5 1 1 1 + 800 376.64234 12.488392 0.0034851739 1.6 1 1 1 + 850 321.07642 19.814074 0.0034851739 1.7 1 1 1 + 900 332.23751 30.814079 0.0034851739 1.8 1 1 1 + 950 311.14029 5.7853136 0.0034851739 1.9 1 1 1 + 1000 253.14634 -37.560642 0.0034851739 2 1 1 1 +Loop time of 0.379454 on 1 procs for 1000 steps with 44 atoms + +Performance: 227.696 ns/day, 0.105 hours/ns, 2635.368 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.069723 | 0.069723 | 0.069723 | 0.0 | 18.37 +Bond | 0.14802 | 0.14802 | 0.14802 | 0.0 | 39.01 +Kspace | 0.044252 | 0.044252 | 0.044252 | 0.0 | 11.66 +Neigh | 0.072359 | 0.072359 | 0.072359 | 0.0 | 19.07 +Comm | 0.0044748 | 0.0044748 | 0.0044748 | 0.0 | 1.18 +Output | 0.0022775 | 0.0022775 | 0.0022775 | 0.0 | 0.60 +Modify | 0.036509 | 0.036509 | 0.036509 | 0.0 | 9.62 +Other | | 0.00184 | | | 0.48 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 722 ave 722 max 722 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 722 +Ave neighs/atom = 16.4091 +Ave special neighs/atom = 9.77273 +Neighbor list builds = 1000 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++.4 b/examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++.4 new file mode 100644 index 0000000000..527d71ce87 --- /dev/null +++ b/examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++.4 @@ -0,0 +1,201 @@ +LAMMPS (15 Apr 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000431282 secs + read_data CPU = 0.0129571 secs + +variable runsteps equal 1000 +variable prob1 equal step/v_runsteps*2 +variable prob2 equal (step/v_runsteps)>0.5 + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.data_template +Read molecule template mol1: + 1 molecules + 18 atoms with max type 8 + 16 bonds with max type 14 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 14 impropers with max type 11 +molecule mol2 rxn1_stp1_reacted.data_template +Read molecule template mol2: + 1 molecules + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 20 impropers with max type 1 +molecule mol3 rxn1_stp2_unreacted.data_template +Read molecule template mol3: + 1 molecules + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 16 impropers with max type 1 +molecule mol4 rxn1_stp2_reacted.data_template +Read molecule template mol4: + 1 molecules + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 10 impropers with max type 13 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 +WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (src/USER-REACTION/fix_bond_react.cpp:2051) +WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (src/USER-REACTION/fix_bond_react.cpp:2051) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run ${runsteps} +run 1000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:332) + G vector (1/distance) = 0.0534597 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0402256 + estimated relative force accuracy = 0.000121138 + using double precision FFTW3 + 3d grid and FFT values/proc = 252 2 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Inconsistent image flags (src/domain.cpp:812) +Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.88 | 34.43 Mbytes +Step Temp Press Density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 0 0 + 50 266.5092 -90.813802 0.0034851739 0.1 0 1 0 + 100 559.41271 -53.23688 0.0034851739 0.2 0 1 0 + 150 489.90516 31.555817 0.0034851739 0.3 0 1 0 + 200 326.18391 7.7889992 0.0034851739 0.4 0 1 0 + 250 339.78203 2.3919541 0.0034851739 0.5 0 1 0 + 300 370.90263 -32.01673 0.0034851739 0.6 0 1 0 + 350 294.07547 -5.4019813 0.0034851739 0.7 0 1 0 + 400 287.76477 12.254133 0.0034851739 0.8 0 1 0 + 450 293.36482 66.372956 0.0034851739 0.9 0 1 0 + 500 246.84496 26.132317 0.0034851739 1 0 1 0 + 550 253.08778 -15.350262 0.0034851739 1.1 1 1 1 + 600 358.83641 25.007371 0.0034851739 1.2 1 1 1 + 650 320.51492 -32.34823 0.0034851739 1.3 1 1 1 + 700 310.87976 -8.2306669 0.0034851739 1.4 1 1 1 + 750 307.54142 12.025818 0.0034851739 1.5 1 1 1 + 800 272.51724 -22.92823 0.0034851739 1.6 1 1 1 + 850 268.66181 10.069534 0.0034851739 1.7 1 1 1 + 900 265.5531 -10.471377 0.0034851739 1.8 1 1 1 + 950 259.43086 9.4546712 0.0034851739 1.9 1 1 1 + 1000 247.14622 20.250308 0.0034851739 2 1 1 1 +Loop time of 0.357762 on 4 procs for 1000 steps with 44 atoms + +Performance: 241.502 ns/day, 0.099 hours/ns, 2795.157 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0003917 | 0.015545 | 0.033317 | 11.9 | 4.35 +Bond | 0.0010131 | 0.030153 | 0.076975 | 18.2 | 8.43 +Kspace | 0.092857 | 0.1462 | 0.18688 | 10.7 | 40.87 +Neigh | 0.043786 | 0.044014 | 0.044189 | 0.1 | 12.30 +Comm | 0.03636 | 0.038345 | 0.040538 | 0.8 | 10.72 +Output | 0.00091578 | 0.0012541 | 0.0020923 | 1.4 | 0.35 +Modify | 0.075379 | 0.080791 | 0.086052 | 1.8 | 22.58 +Other | | 0.00146 | | | 0.41 + +Nlocal: 11 ave 32 max 0 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Nghost: 40 ave 51 max 19 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Neighs: 191 ave 529 max 0 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 764 +Ave neighs/atom = 17.3636 +Ave special neighs/atom = 9.77273 +Neighbor list builds = 1000 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 -- GitLab From 7a366de0a9b50541568d1b27868af5e67d1fc96a Mon Sep 17 00:00:00 2001 From: wverestek <46591944+wverestek@users.noreply.github.com> Date: Fri, 24 Apr 2020 09:39:11 +0200 Subject: [PATCH 171/235] Delete log.22Apr20.tiny_nylon.unstabilized.g++ --- .../log.22Apr20.tiny_nylon.unstabilized.g++ | 199 ------------------ 1 file changed, 199 deletions(-) delete mode 100644 examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++ diff --git a/examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++ b/examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++ deleted file mode 100644 index 9fbd807c85..0000000000 --- a/examples/USER/reaction/tiny_nylon/log.22Apr20.tiny_nylon.unstabilized.g++ +++ /dev/null @@ -1,199 +0,0 @@ -LAMMPS (15 Apr 2020) -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -read_data tiny_nylon.data - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 44 impropers - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 41 = max # of special neighbors - special bonds CPU = 0.000278722 secs - read_data CPU = 0.0146239 secs - -variable runsteps equal 1000 -variable prob1 equal step/v_runsteps*2 -variable prob2 equal (step/v_runsteps)>0.5 - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.data_template -Read molecule template mol1: - 1 molecules - 18 atoms with max type 8 - 16 bonds with max type 14 - 25 angles with max type 28 - 23 dihedrals with max type 36 - 14 impropers with max type 11 -molecule mol2 rxn1_stp1_reacted.data_template -Read molecule template mol2: - 1 molecules - 18 atoms with max type 9 - 17 bonds with max type 13 - 31 angles with max type 27 - 39 dihedrals with max type 33 - 20 impropers with max type 1 -molecule mol3 rxn1_stp2_unreacted.data_template -Read molecule template mol3: - 1 molecules - 15 atoms with max type 9 - 14 bonds with max type 13 - 25 angles with max type 27 - 30 dihedrals with max type 33 - 16 impropers with max type 1 -molecule mol4 rxn1_stp2_reacted.data_template -Read molecule template mol4: - 1 molecules - 15 atoms with max type 11 - 13 bonds with max type 15 - 19 angles with max type 29 - 16 dihedrals with max type 32 - 10 impropers with max type 13 - -thermo 50 - -dump 1 all xyz 1 test_vis.xyz - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 -WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:2052) -WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:2052) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined - -fix 1 statted_grp_REACT nvt temp 300 300 100 - -# optionally, you can customize behavior of reacting atoms, -# by using the internally-created 'bond_react_MASTER_group', like so: -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] - -# restart 100 restart1 restart2 - -run ${runsteps} -run 1000 -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:332) - G vector (1/distance) = 0.0534597 - grid = 2 2 2 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0402256 - estimated relative force accuracy = 0.000121138 - using double precision KISS FFT - 3d grid and FFT values/proc = 343 8 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -WARNING: Inconsistent image flags (../domain.cpp:812) -Per MPI rank memory allocation (min/avg/max) = 34.78 | 34.78 | 34.78 Mbytes -Step Temp Press Density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] - 0 300 346.78165 0.0034851739 0 0 0 0 - 50 262.63913 -492.10749 0.0034851739 0.1 0 1 0 - 100 766.52962 -29.714349 0.0034851739 0.2 0 1 0 - 150 503.86837 50.220304 0.0034851739 0.3 0 1 0 - 200 456.51295 12.312892 0.0034851739 0.4 0 1 0 - 250 391.54928 9.2335844 0.0034851739 0.5 0 1 0 - 300 336.6988 -47.193937 0.0034851739 0.6 0 1 0 - 350 254.06985 -9.2867898 0.0034851739 0.7 0 1 0 - 400 259.41098 -25.657321 0.0034851739 0.8 0 1 0 - 450 258.10364 22.5086 0.0034851739 0.9 0 1 0 - 500 272.13412 -6.5391448 0.0034851739 1 0 1 0 - 550 202.75504 54.658731 0.0034851739 1.1 1 1 1 - 600 344.79887 23.798478 0.0034851739 1.2 1 1 1 - 650 328.44488 -29.908484 0.0034851739 1.3 1 1 1 - 700 280.13593 -8.3223255 0.0034851739 1.4 1 1 1 - 750 300.67624 1.0632669 0.0034851739 1.5 1 1 1 - 800 376.64234 12.488392 0.0034851739 1.6 1 1 1 - 850 321.07642 19.814074 0.0034851739 1.7 1 1 1 - 900 332.23751 30.814079 0.0034851739 1.8 1 1 1 - 950 311.14029 5.7853136 0.0034851739 1.9 1 1 1 - 1000 253.14634 -37.560642 0.0034851739 2 1 1 1 -Loop time of 0.580684 on 1 procs for 1000 steps with 44 atoms - -Performance: 148.790 ns/day, 0.161 hours/ns, 1722.106 timesteps/s -95.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.090707 | 0.090707 | 0.090707 | 0.0 | 15.62 -Bond | 0.18541 | 0.18541 | 0.18541 | 0.0 | 31.93 -Kspace | 0.065715 | 0.065715 | 0.065715 | 0.0 | 11.32 -Neigh | 0.085003 | 0.085003 | 0.085003 | 0.0 | 14.64 -Comm | 0.0068229 | 0.0068229 | 0.0068229 | 0.0 | 1.17 -Output | 0.096583 | 0.096583 | 0.096583 | 0.0 | 16.63 -Modify | 0.047377 | 0.047377 | 0.047377 | 0.0 | 8.16 -Other | | 0.00307 | | | 0.53 - -Nlocal: 44 ave 44 max 44 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3 ave 3 max 3 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 722 ave 722 max 722 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 722 -Ave neighs/atom = 16.4091 -Ave special neighs/atom = 9.77273 -Neighbor list builds = 1000 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 -- GitLab From 47b06cf541c1671ffeeadfac1a55475debd94c57 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 24 Apr 2020 09:51:13 -0600 Subject: [PATCH 172/235] github templates: turn comments in real comments --- .github/ISSUE_TEMPLATE/bug_report.md | 12 ++++++------ .github/ISSUE_TEMPLATE/feature_request.md | 6 +++--- .github/ISSUE_TEMPLATE/generic.md | 6 +++--- .github/PULL_REQUEST_TEMPLATE.md | 14 +++++++------- .github/PULL_REQUEST_TEMPLATE/bug_fix.md | 14 +++++++------- .../maintenance_refactoring.md | 10 +++++----- .github/PULL_REQUEST_TEMPLATE/new_feature.md | 16 ++++++++-------- .../PULL_REQUEST_TEMPLATE/update_enhancement.md | 12 ++++++------ 8 files changed, 45 insertions(+), 45 deletions(-) diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md index 91b7e2bf48..0d1d3b0364 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.md +++ b/.github/ISSUE_TEMPLATE/bug_report.md @@ -9,24 +9,24 @@ assignees: '' **Summary** -_Please provide a clear and concise description of what the bug is._ + **LAMMPS Version and Platform** -_Please specify precisely which LAMMPS version this issue was detected with (the first line of the output) and what platform (operating system and its version, hardware) you are running on. If possible, test with the most recent LAMMPS patch version_ + **Expected Behavior** -_Describe the expected behavior. Quote from the LAMMPS manual where needed, or explain why the expected behavior is meaningful, especially when it differs from the manual_ + **Actual Behavior** -_Describe the actual behavior, how it differs from the expected behavior, and how this can be observed. Try to be specific and do **not** use vague terms like "doesn't work" or "wrong result". Do not assume that the person reading this has any experience with or knowledge of your specific area of research._ + **Steps to Reproduce** -_Describe the steps required to (quickly) reproduce the issue. You can attach (small) files to the section below or add URLs where to download an archive with all necessary files. Please try to create an input set that is as minimal and small as possible and reproduces the bug as quickly as possible. **NOTE:** the less effort and time it takes to reproduce your reported bug, the more likely it becomes, that somebody will look into it and fix the problem._ + **Further Information, Files, and Links** -_Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications_ + diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md index a3a70c0d5a..0334e086fc 100644 --- a/.github/ISSUE_TEMPLATE/feature_request.md +++ b/.github/ISSUE_TEMPLATE/feature_request.md @@ -9,12 +9,12 @@ assignees: '' **Summary** -_Please provide a brief and concise description of the suggested feature or change_ + **Detailed Description** -_Please explain how you would like to see LAMMPS enhanced, what feature(s) you are looking for, what specific problems this will solve. If possible, provide references to relevant background information like publications or web pages, and whether you are planning to implement the enhancement yourself or would like to participate in the implementation. If applicable add a reference to an existing bug report or issue that this will address._ + **Further Information, Files, and Links** -_Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications_ + diff --git a/.github/ISSUE_TEMPLATE/generic.md b/.github/ISSUE_TEMPLATE/generic.md index 15d2763919..9e5d908bbc 100644 --- a/.github/ISSUE_TEMPLATE/generic.md +++ b/.github/ISSUE_TEMPLATE/generic.md @@ -9,13 +9,13 @@ assignees: '' **Summary** -_Please provide a clear and concise description of what this issue report is about._ + **LAMMPS Version and Platform** -_Please specify precisely which LAMMPS version this issue was detected with (the first line of the output) and what platform (operating system and its version, hardware) you are running on. If possible, test with the most recent LAMMPS patch version_ + **Details** -_Please explain the issue in detail here_ + diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 9e43aa0244..6ef945d8d4 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -1,14 +1,14 @@ **Summary** -_Briefly describe the new feature(s), enhancement(s), or bugfix(es) included in this pull request._ + **Related Issues** -_If this addresses an open GitHub issue for this project, please mention the issue number here, and describe the relation. Use the phrases `fixes #221` or `closes #135`, when you want an issue to be automatically closed when the pull request is merged_ + **Author(s)** -_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (ideally something that can outlive your institution's e-mail, in case you change jobs) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this contributed code._ + **Licensing** @@ -16,15 +16,15 @@ By submitting this pull request, I agree, that my contribution will be included **Backward Compatibility** -_Please state whether any changes in the pull request will break backward compatibility for inputs, and - if yes - explain what has been changed and why_ + **Implementation Notes** -_Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_ + **Post Submission Checklist** -_Please check the fields below as they are completed **after** the pull request has been submitted. Delete lines that don't apply_ + - [ ] The feature or features in this pull request is complete - [ ] Licensing information is complete @@ -39,6 +39,6 @@ _Please check the fields below as they are completed **after** the pull request **Further Information, Files, and Links** -_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)_ + diff --git a/.github/PULL_REQUEST_TEMPLATE/bug_fix.md b/.github/PULL_REQUEST_TEMPLATE/bug_fix.md index cea04c6873..a5a0b8c489 100644 --- a/.github/PULL_REQUEST_TEMPLATE/bug_fix.md +++ b/.github/PULL_REQUEST_TEMPLATE/bug_fix.md @@ -9,15 +9,15 @@ assignees: '' **Summary** -_Briefly describe the bug or bugs, that are eliminated by this pull request._ + **Related Issue(s)** -_If this request addresses or is related to an existing (open) GitHub issue, e.g. a bug report, mention the issue number number here following a pound sign (aka hashmark), e.g.`#222`._ + **Author(s)** -_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_ + **Licensing** @@ -25,18 +25,18 @@ By submitting this pull request I implicitly accept, that my submission is subje **Backward Compatibility** -_Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_ + **Detailed Description** -_Provide any relevant details about how the fixed bug can be reproduced, how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_ + ## Post Submission Checklist -_Please check the fields below as they are completed *after* the pull request is submitted_ + - [ ] The code in this pull request is complete - [ ] The source code follows the LAMMPS formatting guidelines ## Further Information, Files, and Links -_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. to download input decks for testing)_ + diff --git a/.github/PULL_REQUEST_TEMPLATE/maintenance_refactoring.md b/.github/PULL_REQUEST_TEMPLATE/maintenance_refactoring.md index b3599cb36d..b7bf40a1e8 100644 --- a/.github/PULL_REQUEST_TEMPLATE/maintenance_refactoring.md +++ b/.github/PULL_REQUEST_TEMPLATE/maintenance_refactoring.md @@ -9,15 +9,15 @@ assignees: '' **Summary** -_Briefly describe the included changes._ + **Related Issue(s)** -_If this request addresses or is related to an existing (open) GitHub issue, e.g. a bug report, mention the issue number number here following a pound sign (aka hashmark), e.g.`#222`. + **Licensing** @@ -25,11 +25,11 @@ By submitting this pull request I implicitly accept, that my submission is subje **Detailed Description** -_Provide any relevant details about the included changes._ + ## Post Submission Checklist -_Please check the fields below as they are completed *after* the pull request is submitted_ + - [ ] The pull request is complete - [ ] The source code follows the LAMMPS formatting guidelines diff --git a/.github/PULL_REQUEST_TEMPLATE/new_feature.md b/.github/PULL_REQUEST_TEMPLATE/new_feature.md index e9d16a0fc7..563a9be4aa 100644 --- a/.github/PULL_REQUEST_TEMPLATE/new_feature.md +++ b/.github/PULL_REQUEST_TEMPLATE/new_feature.md @@ -9,34 +9,34 @@ assignees: '' **Summary** -_Briefly describe the new feature(s) included in this pull request._ + **Related Issues** -_If this addresses an existing (open) GitHub issue, e.g. a feature request, mention the issue number here following a pound sign (aka hashmark), e.g. `#331`._ + **Author(s)** -_Please state name and affiliation of the author or authors that should be credited with the features added in this pull request. Please provide a suitable "long-lived" e-mail address (e.g. from gmail, yahoo, outlook, etc.) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this code. now and in the future_ + **Licensing** -_Please add *yes* or *no* to the following two statements (please contact @lammps/core if you have questions about this)_ + My contribution may be licensed as GPL v2 (default LAMMPS license): My contribution may be licensed as LGPL (for use as a library with proprietary software): **Backward Compatibility** -_Please state if any of the changes in this pull request will affect backward compatibility for inputs, and - if yes - explain what has been changed and why_ + **Implementation Notes** -_Provide any relevant details about how the new features are implemented, how correctness was verified, what platforms (OS, compiler, MPI, hardware, number of processors, accelerator(s)) it was tested on_ + ## Post Submission Checklist -_Please check the fields below as they are completed *after* the pull request has been submitted_ + - [ ] The feature or features in this pull request is complete - [ ] Licensing information is complete @@ -51,6 +51,6 @@ _Please check the fields below as they are completed *after* the pull request ha ## Further Information, Files, and Links -_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)_ + diff --git a/.github/PULL_REQUEST_TEMPLATE/update_enhancement.md b/.github/PULL_REQUEST_TEMPLATE/update_enhancement.md index 52ef91e6c1..9edfb587c0 100644 --- a/.github/PULL_REQUEST_TEMPLATE/update_enhancement.md +++ b/.github/PULL_REQUEST_TEMPLATE/update_enhancement.md @@ -9,11 +9,11 @@ assignees: '' **Summary** -_Briefly describe what kind of updates or enhancements for a package or feature are included. If you are not the original author of the package or feature, please mention, whether your contribution was created independently or in collaboration/cooperation with the original author._ + **Author(s)** -_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_ + **Licensing** @@ -21,15 +21,15 @@ By submitting this pull request I implicitly accept, that my submission is subje **Backward Compatibility** -_Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_ + **Implementation Notes** -_Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_ + **Post Submission Checklist** -_Please check the fields below as they are completed_ + - [ ] The feature or features in this pull request is complete - [ ] Suitable updates to the existing docs are included - [ ] One or more example input decks are included @@ -37,6 +37,6 @@ _Please check the fields below as they are completed_ **Further Information, Files, and Links** -_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)_ + -- GitLab From cb2a9e4329e5e13fd169e6d9607c32e7db234a9c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 24 Apr 2020 09:59:29 -0600 Subject: [PATCH 173/235] Clear sharedsize for flat method --- src/KOKKOS/npair_kokkos.cpp | 19 ++++++++++++++----- src/KOKKOS/npair_kokkos.h | 25 +++++++++++-------------- 2 files changed, 25 insertions(+), 19 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index 0de8d5173d..cbea210693 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -219,12 +219,12 @@ void NPairKokkos::build(NeighList *list_) #endif if (GHOST) { - NPairKokkosBuildFunctorGhost f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); + NPairKokkosBuildFunctorGhost f(data); Kokkos::parallel_for(nall, f); } else { if (newton_pair) { if (SIZE) { - NPairKokkosBuildFunctorSize f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); + NPairKokkosBuildFunctorSize f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); #ifdef KOKKOS_ENABLE_CUDA if (ExecutionSpaceFromDevice::space == Device) { int team_size = atoms_per_bin*factor; @@ -232,7 +232,10 @@ void NPairKokkos::build(NeighList *list_) if (team_size <= team_size_max) { Kokkos::TeamPolicy config((mbins+factor-1)/factor,team_size); Kokkos::parallel_for(config, f); - } else Kokkos::parallel_for(nall, f); // fall back to flat method + } else { // fall back to flat method + f.sharedsize = 0; + Kokkos::parallel_for(nall, f); + } } else Kokkos::parallel_for(nall, f); #else @@ -247,7 +250,10 @@ void NPairKokkos::build(NeighList *list_) if (team_size <= team_size_max) { Kokkos::TeamPolicy config((mbins+factor-1)/factor,team_size); Kokkos::parallel_for(config, f); - } else Kokkos::parallel_for(nall, f); // fall back to flat method + } else { // fall back to flat method + f.sharedsize = 0; + Kokkos::parallel_for(nall, f); + } } else Kokkos::parallel_for(nall, f); #else @@ -264,7 +270,10 @@ void NPairKokkos::build(NeighList *list_) if (team_size <= team_size_max) { Kokkos::TeamPolicy config((mbins+factor-1)/factor,team_size); Kokkos::parallel_for(config, f); - } else Kokkos::parallel_for(nall, f); // fall back to flat method + } else { // fall back to flat method + f.sharedsize = 0; + Kokkos::parallel_for(nall, f); + } } else Kokkos::parallel_for(nall, f); #else diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index c02c174b57..6ed1debf7c 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -379,11 +379,11 @@ struct NPairKokkosBuildFunctor { typedef DeviceType device_type; const NeighborKokkosExecute c; - const size_t sharedsize; + size_t sharedsize; NPairKokkosBuildFunctor(const NeighborKokkosExecute &_c, - const size_t _sharedsize):c(_c), - sharedsize(_sharedsize) {}; + size_t _sharedsize):c(_c), + sharedsize(_sharedsize) {} KOKKOS_INLINE_FUNCTION void operator() (const int & i) const { @@ -404,11 +404,11 @@ struct NPairKokkosBuildFunctor { typedef LMPHostType device_type; const NeighborKokkosExecute c; - const size_t sharedsize; + size_t sharedsize; NPairKokkosBuildFunctor(const NeighborKokkosExecute &_c, - const size_t _sharedsize):c(_c), - sharedsize(_sharedsize) {}; + size_t _sharedsize):c(_c), + sharedsize(_sharedsize) {} KOKKOS_INLINE_FUNCTION void operator() (const int & i) const { @@ -423,11 +423,8 @@ struct NPairKokkosBuildFunctorGhost { typedef DeviceType device_type; const NeighborKokkosExecute c; - const size_t sharedsize; - NPairKokkosBuildFunctorGhost(const NeighborKokkosExecute &_c, - const size_t _sharedsize):c(_c), - sharedsize(_sharedsize) {}; + NPairKokkosBuildFunctorGhost(const NeighborKokkosExecute &_c):c(_c) {} KOKKOS_INLINE_FUNCTION void operator() (const int & i) const { @@ -440,10 +437,10 @@ struct NPairKokkosBuildFunctorSize { typedef DeviceType device_type; const NeighborKokkosExecute c; - const size_t sharedsize; + size_t sharedsize; NPairKokkosBuildFunctorSize(const NeighborKokkosExecute &_c, - const size_t _sharedsize): c(_c), sharedsize(_sharedsize) {}; + size_t _sharedsize): c(_c), sharedsize(_sharedsize) {} KOKKOS_INLINE_FUNCTION void operator() (const int & i) const { @@ -464,10 +461,10 @@ struct NPairKokkosBuildFunctorSize { typedef LMPHostType device_type; const NeighborKokkosExecute c; - const size_t sharedsize; + size_t sharedsize; NPairKokkosBuildFunctorSize(const NeighborKokkosExecute &_c, - const size_t _sharedsize): c(_c), sharedsize(_sharedsize) {}; + size_t _sharedsize): c(_c), sharedsize(_sharedsize) {} KOKKOS_INLINE_FUNCTION void operator() (const int & i) const { -- GitLab From e114a8d15bedce7967346ebf9ce8deda063d3bf6 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 24 Apr 2020 10:14:31 -0600 Subject: [PATCH 174/235] Revert accidental change --- src/KOKKOS/npair_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index cbea210693..5a5bd6eb20 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -224,7 +224,7 @@ void NPairKokkos::build(NeighList *list_) } else { if (newton_pair) { if (SIZE) { - NPairKokkosBuildFunctorSize f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); + NPairKokkosBuildFunctorSize f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); #ifdef KOKKOS_ENABLE_CUDA if (ExecutionSpaceFromDevice::space == Device) { int team_size = atoms_per_bin*factor; -- GitLab From 4890c328d91c49de44c22a279ea6c8feb66b9966 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 24 Apr 2020 13:21:38 -0400 Subject: [PATCH 175/235] add comment to trigger jenkins rerun --- cmake/Modules/Packages/KIM.cmake | 1 + 1 file changed, 1 insertion(+) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 2a9cb739f7..06e513bc0a 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -1,3 +1,4 @@ +# CMake configuration for KIM package set(KIM-API_MIN_VERSION 2.1.3) find_package(CURL) if(CURL_FOUND) -- GitLab From 261b826cfc8a39913b74230b264665efa9717af5 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 24 Apr 2020 12:49:50 -0600 Subject: [PATCH 176/235] Remove Kokkos deprecated code --- src/KOKKOS/compute_orientorder_atom_kokkos.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index dc1bca8afb..375d3fea71 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -91,10 +91,10 @@ void ComputeOrientOrderAtomKokkos::init() int irequest = neighbor->nrequest - 1; neighbor->requests[irequest]-> - kokkos_host = Kokkos::Impl::is_same::value && - !Kokkos::Impl::is_same::value; + kokkos_host = std::is_same::value && + std::is_same::value; neighbor->requests[irequest]-> - kokkos_device = Kokkos::Impl::is_same::value; + kokkos_device = std::is_same::value; } /* ---------------------------------------------------------------------- */ -- GitLab From 0a96a8c3a521329783d42164ee0700a5c1c4447b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 24 Apr 2020 21:23:21 -0400 Subject: [PATCH 177/235] make check for running under hybrid/overlay compatible with suffix styles also improve error message --- src/USER-MISC/pair_drip.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index 020216f503..bb28d056ac 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -33,6 +33,7 @@ #include "neigh_request.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -116,8 +117,8 @@ void PairDRIP::allocate() void PairDRIP::settings(int narg, char ** /* arg */) { if (narg != 0) error->all(FLERR,"Illegal pair_style command"); - if (strcmp(force->pair_style,"hybrid/overlay")!=0) - error->all(FLERR,"ERROR: requires hybrid/overlay pair_style"); + if (!utils::strmatch(force->pair_style,"^hybrid/overlay")) + error->all(FLERR,"Pair style drip must be used as sub-style with hybrid/overlay"); } /* ---------------------------------------------------------------------- -- GitLab From 1de3995598f46cde09fe6c4bfb5cb4a1f5cbe258 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 24 Apr 2020 21:26:11 -0400 Subject: [PATCH 178/235] rename src/MAKE/MINE/... to src/MAKE/MINE/.gitignore to avoid penalizing people downloading LAMMPS via git on windows --- src/MAKE/MINE/... | 0 src/MAKE/MINE/.gitignore | 1 + 2 files changed, 1 insertion(+) delete mode 100644 src/MAKE/MINE/... create mode 100644 src/MAKE/MINE/.gitignore diff --git a/src/MAKE/MINE/... b/src/MAKE/MINE/... deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/src/MAKE/MINE/.gitignore b/src/MAKE/MINE/.gitignore new file mode 100644 index 0000000000..9c45e661e8 --- /dev/null +++ b/src/MAKE/MINE/.gitignore @@ -0,0 +1 @@ +/Makefile.* -- GitLab From bac681b9dcd879f576b6adbcc8e4c21d883990da Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 24 Apr 2020 20:14:30 -0600 Subject: [PATCH 179/235] cmake: fix linkage against external latte --- cmake/Modules/Packages/LATTE.cmake | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake index 4ce8888f37..d6e893b025 100644 --- a/cmake/Modules/Packages/LATTE.cmake +++ b/cmake/Modules/Packages/LATTE.cmake @@ -35,5 +35,5 @@ else() if(NOT LATTE_FOUND) message(FATAL_ERROR "LATTE library not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it") endif() - target_link_libraries(lammps PRIVATE LATTE::latte) + target_link_libraries(lammps PRIVATE LATTE::latte ${LAPACK_LIBRARIES}) endif() -- GitLab From 643ef2e2bcc382c7820c479fe389144ec08bee64 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Fri, 24 Apr 2020 22:59:20 -0600 Subject: [PATCH 180/235] return of the data file --- .../nylon,6-6_melt/large_nylon_melt.data.gz | Bin 0 -> 3745227 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 examples/USER/reaction/nylon,6-6_melt/large_nylon_melt.data.gz diff --git a/examples/USER/reaction/nylon,6-6_melt/large_nylon_melt.data.gz b/examples/USER/reaction/nylon,6-6_melt/large_nylon_melt.data.gz new file mode 100644 index 0000000000000000000000000000000000000000..c620b879a883817b8eb7abe4495e585ecacfaf02 GIT binary patch literal 3745227 zcmb2|=HO^7=!;@v&PgmvPmRy3%*oG-&rQuK(Mw4zNo1I_*L$*>XW6{%@8c(?-SM2} zxj%l|mDGi-XSZC4V`FkoN@I=%N# z?f-tgZ};!p_5FYL*MDDM|Es=`t?f-uLzW?9l`Tw5g@Bb@S zT=4Gk`+r~8|NpZ6{+{dmYyP~h|Nq?n@7wJX-G5Kk|9buYe?q;`SN-SnpRBw8^Y8vY zNB=25d3^tzefGJ3-#_x#|2uB~_wfEdcjJFd`6>Unxb&#~|I7COPsjhCxjrFW_P?Rs z|HuCSzpelOsr<@WY_u+ZN`0@Vude-~V#TVP3c$cp{v-)Oe-~9Gli?6T$%l~`p z|HS>@ZrA_Wz5nl7xvTmA4&QFw`~7C^pWXfY`S-W-&)+wvR`fW3-T&S9AGL4)zi#iR z`~QD@-@o+f{`&39_tqTx|F&LR-md=Zy~%cu*6+Xi)coJC=;;4<>K3mT|9f`#)9`=N z`jtQD{(rgs{=f74e}CRz^Jjhi-^=y?&ew0A|L5udpWo~Mi|=0k;r;)A>;He%|9?;H zW&Oivccz~{Df|ET2JZ^{^tH>wQheve!Zi4e!b$E`K{}JKL4C~BmP6-pELVP z^SAFm@VGGk->;S*SEs#SaQx{$r(J)0Wj=p3uc%o+{Xyj|_9<1h4twfPKK^-Ydco7( zzn@g@k8{><=)SWrb?1F{{U`N_yU&Uj?cvom*sVA(_I-TS!TC3Tu0OT^X4Un_7f%1M z5u0D@|J!U^=)Nx(=P&)e{@UC7QC{(>dv^L)f6+NJCAam+r2Vr_H}225-m$dy%e{R; 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\left(\iu{} L_{2}^{(2)} \frac{\Delta t}{2} \right) \\ -&&\times \left[ -\exp \left(\iu{} L_{2}^{(1)} \frac{\Delta t}{2n} \right) -\exp \left(\iu{} L_{\epsilon , 1} \frac{\Delta t}{2n} \right) -\exp \left(\iu{} L_1 \frac{\Delta t}{n} \right) -\exp \left(\iu{} L_{\epsilon , 1} \frac{\Delta t}{2n} \right) -\exp \left(\iu{} L_{2}^{(1)} \frac{\Delta t}{2n} \right) -\right]^n \\ -&&\times -\exp \left(\iu{} L_{2}^{(2)} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{\epsilon , 2} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{\rm T\mhyphen part} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{\rm T\mhyphen baro} \frac{\Delta t}{2} \right) \\ -&&+ \mathcal{O} \left(\Delta t^3 \right) -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/fix_nphug.jpg b/doc/src/Eqs/fix_nphug.jpg deleted file mode 100644 index a3a67e7b7bebc1e987f0cc415288967337770f2e..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 7506 zcmex=$<%PwSRFvdYWaQ-K{vTlA=3vNWvS(xz 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