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merged in current master

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This commit is contained in:
Steve Plimpton
2020-01-13 10:34:31 -07:00
parent bf20d72fc3
commit e8d11931ec
2720 changed files with 221313 additions and 28584 deletions
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23
src/pair_beck.cpp
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@ -25,13 +25,16 @@
#include "memory.h"
#include "error.h"
#include "math_special.h"
#include "utils.h"
using namespace LAMMPS_NS;
using namespace MathSpecial;
/* ---------------------------------------------------------------------- */
PairBeck::PairBeck(LAMMPS *lmp) : Pair(lmp) {}
PairBeck::PairBeck(LAMMPS *lmp) : Pair(lmp) {
centroidstressflag = 1;
}
/* ---------------------------------------------------------------------- */
@ -277,16 +280,16 @@ void PairBeck::read_restart(FILE *fp)
int me = comm->me;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++) {
if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error);
MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
if (setflag[i][j]) {
if (me == 0) {
fread(&AA[i][j],sizeof(double),1,fp);
fread(&BB[i][j],sizeof(double),1,fp);
fread(&aa[i][j],sizeof(double),1,fp);
fread(&alpha[i][j],sizeof(double),1,fp);
fread(&beta[i][j],sizeof(double),1,fp);
fread(&cut[i][j],sizeof(double),1,fp);
utils::sfread(FLERR,&AA[i][j],sizeof(double),1,fp,NULL,error);
utils::sfread(FLERR,&BB[i][j],sizeof(double),1,fp,NULL,error);
utils::sfread(FLERR,&aa[i][j],sizeof(double),1,fp,NULL,error);
utils::sfread(FLERR,&alpha[i][j],sizeof(double),1,fp,NULL,error);
utils::sfread(FLERR,&beta[i][j],sizeof(double),1,fp,NULL,error);
utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error);
}
MPI_Bcast(&AA[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&BB[i][j],1,MPI_DOUBLE,0,world);
@ -316,8 +319,8 @@ void PairBeck::read_restart_settings(FILE *fp)
{
int me = comm->me;
if (me == 0) {
fread(&cut_global,sizeof(double),1,fp);
fread(&mix_flag,sizeof(int),1,fp);
utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error);
utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error);
}
MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);