revert changes that would undo parts of PR #1731 (1962bc00) · Commits · 郑智淋 / lammps

src/ASPHERE/pair_gayberne.cpp

+13 −12

Original line number	Diff line number	Diff line
		@@ -28,6 +28,7 @@
		#include "citeme.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"

		using namespace LAMMPS_NS;

		@@ -460,20 +461,20 @@ void PairGayBerne::read_restart(FILE *fp)
		int i,j;
		int me = comm->me;
		for (i = 1; i <= atom->ntypes; i++) {
		if (me == 0) fread(&setwell[i],sizeof(int),1,fp);
		if (me == 0) utils::sfread(FLERR,&setwell[i],sizeof(int),1,fp,NULL,error);
		MPI_Bcast(&setwell[i],1,MPI_INT,0,world);
		if (setwell[i]) {
		if (me == 0) fread(&well[i][0],sizeof(double),3,fp);
		if (me == 0) utils::sfread(FLERR,&well[i][0],sizeof(double),3,fp,NULL,error);
		MPI_Bcast(&well[i][0],3,MPI_DOUBLE,0,world);
		}
		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(&epsilon[i][j],sizeof(double),1,fp);
		fread(&sigma[i][j],sizeof(double),1,fp);
		fread(&cut[i][j],sizeof(double),1,fp);
		utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error);
		}
		MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
		MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
		@@ -505,12 +506,12 @@ void PairGayBerne::read_restart_settings(FILE *fp)
		{
		int me = comm->me;
		if (me == 0) {
		fread(&gamma,sizeof(double),1,fp);
		fread(&upsilon,sizeof(double),1,fp);
		fread(&mu,sizeof(double),1,fp);
		fread(&cut_global,sizeof(double),1,fp);
		fread(&offset_flag,sizeof(int),1,fp);
		fread(&mix_flag,sizeof(int),1,fp);
		utils::sfread(FLERR,&gamma,sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&upsilon,sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&mu,sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error);
		utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error);
		}
		MPI_Bcast(&gamma,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&upsilon,1,MPI_DOUBLE,0,world);

Admin message