Loading src/fix_temp_csld.cpp +43 −0 Original line number Diff line number Diff line Loading @@ -49,6 +49,7 @@ FixTempCSLD::FixTempCSLD(LAMMPS *lmp, int narg, char **arg) : // CSLD thermostat should be applied every step restart_global = 1; nevery = 1; scalar_flag = 1; global_freq = nevery; Loading Loading @@ -297,6 +298,48 @@ double FixTempCSLD::compute_scalar() return energy; } /* ---------------------------------------------------------------------- pack entire state of Fix into one write ------------------------------------------------------------------------- */ void FixTempCSLD::write_restart(FILE *fp) { int nsize = (98+2+3)*comm->nprocs+2; // pRNG state per proc + nprocs + energy double *list; if (comm->me == 0) list = new double[nsize]; list[0] = energy; list[1] = comm->nprocs; double state[103]; random->get_state(state); MPI_Gather(state,103,MPI_DOUBLE,list+2,103*comm->nprocs,MPI_DOUBLE,0,world); if (comm->me == 0) { int size = nsize * sizeof(double); fwrite(&size,sizeof(int),1,fp); fwrite(list,sizeof(double),nsize,fp); } if (comm->me == 0) delete[] list; } /* ---------------------------------------------------------------------- use state info from restart file to restart the Fix ------------------------------------------------------------------------- */ void FixTempCSLD::restart(char *buf) { int n = 0; double *list = (double *) buf; energy = list[n++]; int nprocs = (int) list[n++]; if (nprocs != comm->nprocs) { if (comm->me == 0) error->warning(FLERR,"Different number of procs. Cannot restore RNG state."); } else random->set_state(list+n+comm->me*103); } /* ---------------------------------------------------------------------- extract thermostat properties ------------------------------------------------------------------------- */ Loading src/fix_temp_csld.h +2 −0 Original line number Diff line number Diff line Loading @@ -34,6 +34,8 @@ class FixTempCSLD : public Fix { int modify_param(int, char **); void reset_target(double); virtual double compute_scalar(); void write_restart(FILE *); void restart(char *buf); virtual void *extract(const char *, int &); private: Loading src/fix_temp_csvr.cpp +40 −0 Original line number Diff line number Diff line Loading @@ -331,6 +331,46 @@ double FixTempCSVR::compute_scalar() return energy; } /* ---------------------------------------------------------------------- pack entire state of Fix into one write ------------------------------------------------------------------------- */ void FixTempCSVR::write_restart(FILE *fp) { int nsize = (98+2+3)*comm->nprocs+2; // pRNG state per proc + nprocs + energy double *list; if (comm->me == 0) list = new double[nsize]; list[0] = energy; list[1] = comm->nprocs; double state[103]; random->get_state(state); MPI_Gather(state,103,MPI_DOUBLE,list+2,103*comm->nprocs,MPI_DOUBLE,0,world); if (comm->me == 0) { int size = nsize * sizeof(double); fwrite(&size,sizeof(int),1,fp); fwrite(list,sizeof(double),nsize,fp); } if (comm->me == 0) delete[] list; } /* ---------------------------------------------------------------------- use state info from restart file to restart the Fix ------------------------------------------------------------------------- */ void FixTempCSVR::restart(char *buf) { int n = 0; double *list = (double *) buf; energy = list[0]; int nprocs = (int) list[1]; if (nprocs != comm->nprocs) { if (comm->me == 0) error->warning(FLERR,"Different number of procs. Cannot restore RNG state."); } else random->set_state(list+n+comm->me*103); } /* ---------------------------------------------------------------------- extract thermostat properties ------------------------------------------------------------------------- */ Loading src/fix_temp_csvr.h +2 −0 Original line number Diff line number Diff line Loading @@ -34,6 +34,8 @@ class FixTempCSVR : public Fix { int modify_param(int, char **); void reset_target(double); virtual double compute_scalar(); void write_restart(FILE *); void restart(char *buf); virtual void *extract(const char *, int &); private: Loading Loading
src/fix_temp_csld.cpp +43 −0 Original line number Diff line number Diff line Loading @@ -49,6 +49,7 @@ FixTempCSLD::FixTempCSLD(LAMMPS *lmp, int narg, char **arg) : // CSLD thermostat should be applied every step restart_global = 1; nevery = 1; scalar_flag = 1; global_freq = nevery; Loading Loading @@ -297,6 +298,48 @@ double FixTempCSLD::compute_scalar() return energy; } /* ---------------------------------------------------------------------- pack entire state of Fix into one write ------------------------------------------------------------------------- */ void FixTempCSLD::write_restart(FILE *fp) { int nsize = (98+2+3)*comm->nprocs+2; // pRNG state per proc + nprocs + energy double *list; if (comm->me == 0) list = new double[nsize]; list[0] = energy; list[1] = comm->nprocs; double state[103]; random->get_state(state); MPI_Gather(state,103,MPI_DOUBLE,list+2,103*comm->nprocs,MPI_DOUBLE,0,world); if (comm->me == 0) { int size = nsize * sizeof(double); fwrite(&size,sizeof(int),1,fp); fwrite(list,sizeof(double),nsize,fp); } if (comm->me == 0) delete[] list; } /* ---------------------------------------------------------------------- use state info from restart file to restart the Fix ------------------------------------------------------------------------- */ void FixTempCSLD::restart(char *buf) { int n = 0; double *list = (double *) buf; energy = list[n++]; int nprocs = (int) list[n++]; if (nprocs != comm->nprocs) { if (comm->me == 0) error->warning(FLERR,"Different number of procs. Cannot restore RNG state."); } else random->set_state(list+n+comm->me*103); } /* ---------------------------------------------------------------------- extract thermostat properties ------------------------------------------------------------------------- */ Loading
src/fix_temp_csld.h +2 −0 Original line number Diff line number Diff line Loading @@ -34,6 +34,8 @@ class FixTempCSLD : public Fix { int modify_param(int, char **); void reset_target(double); virtual double compute_scalar(); void write_restart(FILE *); void restart(char *buf); virtual void *extract(const char *, int &); private: Loading
src/fix_temp_csvr.cpp +40 −0 Original line number Diff line number Diff line Loading @@ -331,6 +331,46 @@ double FixTempCSVR::compute_scalar() return energy; } /* ---------------------------------------------------------------------- pack entire state of Fix into one write ------------------------------------------------------------------------- */ void FixTempCSVR::write_restart(FILE *fp) { int nsize = (98+2+3)*comm->nprocs+2; // pRNG state per proc + nprocs + energy double *list; if (comm->me == 0) list = new double[nsize]; list[0] = energy; list[1] = comm->nprocs; double state[103]; random->get_state(state); MPI_Gather(state,103,MPI_DOUBLE,list+2,103*comm->nprocs,MPI_DOUBLE,0,world); if (comm->me == 0) { int size = nsize * sizeof(double); fwrite(&size,sizeof(int),1,fp); fwrite(list,sizeof(double),nsize,fp); } if (comm->me == 0) delete[] list; } /* ---------------------------------------------------------------------- use state info from restart file to restart the Fix ------------------------------------------------------------------------- */ void FixTempCSVR::restart(char *buf) { int n = 0; double *list = (double *) buf; energy = list[0]; int nprocs = (int) list[1]; if (nprocs != comm->nprocs) { if (comm->me == 0) error->warning(FLERR,"Different number of procs. Cannot restore RNG state."); } else random->set_state(list+n+comm->me*103); } /* ---------------------------------------------------------------------- extract thermostat properties ------------------------------------------------------------------------- */ Loading
src/fix_temp_csvr.h +2 −0 Original line number Diff line number Diff line Loading @@ -34,6 +34,8 @@ class FixTempCSVR : public Fix { int modify_param(int, char **); void reset_target(double); virtual double compute_scalar(); void write_restart(FILE *); void restart(char *buf); virtual void *extract(const char *, int &); private: Loading
