Loading src/REPLICA/fix_neb_spin.cpp +6 −0 Original line number Diff line number Diff line Loading @@ -11,6 +11,12 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Please cite the related publication: ------------------------------------------------------------------------- */ #include <mpi.h> #include <cmath> #include <cstdlib> Loading src/REPLICA/fix_neb_spin.h +0 −6 Original line number Diff line number Diff line Loading @@ -13,7 +13,6 @@ #ifdef FIX_CLASS //FixStyle(neb,FixNEB) FixStyle(neb/spin,FixNEB_spin) #else Loading @@ -36,8 +35,6 @@ class FixNEB_spin : public Fix { void init(); void min_setup(int); void min_post_force(int); //void advance_spins(double); //double evaluate_dt(); private: int me,nprocs,nprocs_universe; Loading @@ -60,13 +57,11 @@ class FixNEB_spin : public Fix { int maxlocal; // size of xprev,xnext,tangent arrays double *nlenall; double **xprev,**xnext,**fnext; // spin quantities double **spprev,**spnext,**fmnext; double **springF; double **tangent; double **xsend,**xrecv; // coords to send/recv to/from other replica double **fsend,**frecv; // coords to send/recv to/from other replica // spin quantities double **spsend,**sprecv; // sp to send/recv to/from other replica double **fmsend,**fmrecv; // fm to send/recv to/from other replica tagint *tagsend,*tagrecv; // ditto for atom IDs Loading @@ -74,7 +69,6 @@ class FixNEB_spin : public Fix { // info gathered from all procs in my replica double **xsendall,**xrecvall; // coords to send/recv to/from other replica double **fsendall,**frecvall; // force to send/recv to/from other replica // spin quantities double **spsendall,**sprecvall; // sp to send/recv to/from other replica double **fmsendall,**fmrecvall; // fm to send/recv to/from other replica tagint *tagsendall,*tagrecvall; // ditto for atom IDs Loading src/REPLICA/neb_spin.cpp +6 −0 Original line number Diff line number Diff line Loading @@ -11,6 +11,12 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Please cite the related publication: ------------------------------------------------------------------------- */ // lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h // due to OpenMPI bug which sets INT64_MAX via its mpi.h // before lmptype.h can set flags to insure it is done correctly Loading src/SPIN/min_spinmin.cpp +6 −0 Original line number Diff line number Diff line Loading @@ -11,6 +11,12 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Please cite the related publication: ------------------------------------------------------------------------- */ #include <mpi.h> #include <cmath> #include "min_spinmin.h" Loading src/SPIN/pair_spin_dmi.cpp +3 −2 Original line number Diff line number Diff line Loading @@ -173,8 +173,9 @@ void PairSpinDmi::init_style() if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; ifix++; } if (ifix == modify->nfix) error->all(FLERR,"pair/spin style requires nve/spin"); // test remove if test //if (ifix == modify->nfix) // error->all(FLERR,"pair/spin style requires nve/spin"); // get the lattice_flag from nve/spin Loading Loading
src/REPLICA/fix_neb_spin.cpp +6 −0 Original line number Diff line number Diff line Loading @@ -11,6 +11,12 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Please cite the related publication: ------------------------------------------------------------------------- */ #include <mpi.h> #include <cmath> #include <cstdlib> Loading
src/REPLICA/fix_neb_spin.h +0 −6 Original line number Diff line number Diff line Loading @@ -13,7 +13,6 @@ #ifdef FIX_CLASS //FixStyle(neb,FixNEB) FixStyle(neb/spin,FixNEB_spin) #else Loading @@ -36,8 +35,6 @@ class FixNEB_spin : public Fix { void init(); void min_setup(int); void min_post_force(int); //void advance_spins(double); //double evaluate_dt(); private: int me,nprocs,nprocs_universe; Loading @@ -60,13 +57,11 @@ class FixNEB_spin : public Fix { int maxlocal; // size of xprev,xnext,tangent arrays double *nlenall; double **xprev,**xnext,**fnext; // spin quantities double **spprev,**spnext,**fmnext; double **springF; double **tangent; double **xsend,**xrecv; // coords to send/recv to/from other replica double **fsend,**frecv; // coords to send/recv to/from other replica // spin quantities double **spsend,**sprecv; // sp to send/recv to/from other replica double **fmsend,**fmrecv; // fm to send/recv to/from other replica tagint *tagsend,*tagrecv; // ditto for atom IDs Loading @@ -74,7 +69,6 @@ class FixNEB_spin : public Fix { // info gathered from all procs in my replica double **xsendall,**xrecvall; // coords to send/recv to/from other replica double **fsendall,**frecvall; // force to send/recv to/from other replica // spin quantities double **spsendall,**sprecvall; // sp to send/recv to/from other replica double **fmsendall,**fmrecvall; // fm to send/recv to/from other replica tagint *tagsendall,*tagrecvall; // ditto for atom IDs Loading
src/REPLICA/neb_spin.cpp +6 −0 Original line number Diff line number Diff line Loading @@ -11,6 +11,12 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Please cite the related publication: ------------------------------------------------------------------------- */ // lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h // due to OpenMPI bug which sets INT64_MAX via its mpi.h // before lmptype.h can set flags to insure it is done correctly Loading
src/SPIN/min_spinmin.cpp +6 −0 Original line number Diff line number Diff line Loading @@ -11,6 +11,12 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Please cite the related publication: ------------------------------------------------------------------------- */ #include <mpi.h> #include <cmath> #include "min_spinmin.h" Loading
src/SPIN/pair_spin_dmi.cpp +3 −2 Original line number Diff line number Diff line Loading @@ -173,8 +173,9 @@ void PairSpinDmi::init_style() if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; ifix++; } if (ifix == modify->nfix) error->all(FLERR,"pair/spin style requires nve/spin"); // test remove if test //if (ifix == modify->nfix) // error->all(FLERR,"pair/spin style requires nve/spin"); // get the lattice_flag from nve/spin Loading
