Unverified Commit d71d12d2 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1391 from akohlmey/more-small-changes 

Error out when per-atom stress is requested for USER-INTEL styles
parents 74bfd78b eab939af

doc/src/Speed_intel.txt

+4 −0
Original line number Diff line number Diff line
@@ -34,6 +34,10 @@ rebo, sw, tersoff :l 
K-Space Styles: pppm, pppm/disp :l

:ule



IMPORTANT NOTE: None of the styles in the USER-INTEL package currently

support computing per-atom stress.  If any compute or fix in your

input requires it, LAMMPS will abort with an error message.



[Speed-ups to expect:]



The speedups will depend on your simulation, the hardware, which

src/USER-INTEL/README

+19 −13
Original line number Diff line number Diff line
@@ -25,6 +25,12 @@ This package provides LAMMPS styles that: 


-----------------------------------------------------------------------------



As of 2019/03/28 none of the styles provided in this package support

tallying per-atom stresses. Any attempt to compute/access it will

cause an error termination.



-----------------------------------------------------------------------------



For Intel server processors codenamed "Skylake", the following flags should

be added or changed in the Makefile depending on the version:

src/USER-INTEL/angle_charmm_intel.cpp

+2 −0
Original line number Diff line number Diff line
@@ -79,6 +79,8 @@ void AngleCharmmIntel::compute(int eflag, int vflag, 
                               const ForceConst<flt_t> &fc)

{

  ev_init(eflag,vflag);

  if (vflag_atom)

    error->all(FLERR,"USER-INTEL package does not support per-atom stress");



  if (evflag) {

    if (vflag && !eflag) {

src/USER-INTEL/angle_harmonic_intel.cpp

+2 −0
Original line number Diff line number Diff line
@@ -79,6 +79,8 @@ void AngleHarmonicIntel::compute(int eflag, int vflag, 
                               const ForceConst<flt_t> &fc)

{

  ev_init(eflag,vflag);

  if (vflag_atom)

    error->all(FLERR,"USER-INTEL package does not support per-atom stress");



  if (evflag) {

    if (vflag && !eflag) {

src/USER-INTEL/bond_fene_intel.cpp

+2 −0
Original line number Diff line number Diff line
@@ -75,6 +75,8 @@ void BondFENEIntel::compute(int eflag, int vflag, 
                                const ForceConst<flt_t> &fc)

{

  ev_init(eflag,vflag);

  if (vflag_atom)

    error->all(FLERR,"USER-INTEL package does not support per-atom stress");



  if (evflag) {

    if (vflag && !eflag) {

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