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more use of utils::sfread()

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This commit is contained in:
Axel Kohlmeyer
2019-10-17 13:18:02 -04:00
parent 63cb0775ef
commit fe20490891
53 changed files with 544 additions and 495 deletions
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18
src/pair_hybrid.cpp
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@ -26,6 +26,7 @@
#include "memory.h"
#include "error.h"
#include "respa.h"
#include "utils.h"
using namespace LAMMPS_NS;
@ -681,7 +682,7 @@ void PairHybrid::write_restart(FILE *fp)
void PairHybrid::read_restart(FILE *fp)
{
int me = comm->me;
if (me == 0) fread(&nstyles,sizeof(int),1,fp);
if (me == 0) utils::sfread(FLERR,&nstyles,sizeof(int),1,fp,NULL,error);
MPI_Bcast(&nstyles,1,MPI_INT,0,world);
// allocate list of sub-styles
@ -704,32 +705,32 @@ void PairHybrid::read_restart(FILE *fp)
// each sub-style is created via new_pair()
// each reads its settings, but no coeff info
if (me == 0) fread(compute_tally,sizeof(int),nstyles,fp);
if (me == 0) utils::sfread(FLERR,compute_tally,sizeof(int),nstyles,fp,NULL,error);
MPI_Bcast(compute_tally,nstyles,MPI_INT,0,world);
int n,dummy;
for (int m = 0; m < nstyles; m++) {
if (me == 0) fread(&n,sizeof(int),1,fp);
if (me == 0) utils::sfread(FLERR,&n,sizeof(int),1,fp,NULL,error);
MPI_Bcast(&n,1,MPI_INT,0,world);
keywords[m] = new char[n];
if (me == 0) fread(keywords[m],sizeof(char),n,fp);
if (me == 0) utils::sfread(FLERR,keywords[m],sizeof(char),n,fp,NULL,error);
MPI_Bcast(keywords[m],n,MPI_CHAR,0,world);
styles[m] = force->new_pair(keywords[m],0,dummy);
styles[m]->read_restart_settings(fp);
// read back per style special settings, if present
special_lj[m] = special_coul[m] = NULL;
if (me == 0) fread(&n,sizeof(int),1,fp);
if (me == 0) utils::sfread(FLERR,&n,sizeof(int),1,fp,NULL,error);
MPI_Bcast(&n,1,MPI_INT,0,world);
if (n > 0 ) {
special_lj[m] = new double[4];
if (me == 0) fread(special_lj[m],sizeof(double),4,fp);
if (me == 0) utils::sfread(FLERR,special_lj[m],sizeof(double),4,fp,NULL,error);
MPI_Bcast(special_lj[m],4,MPI_DOUBLE,0,world);
}
if (me == 0) fread(&n,sizeof(int),1,fp);
if (me == 0) utils::sfread(FLERR,&n,sizeof(int),1,fp,NULL,error);
MPI_Bcast(&n,1,MPI_INT,0,world);
if (n > 0 ) {
special_coul[m] = new double[4];
if (me == 0) fread(special_coul[m],sizeof(double),4,fp);
if (me == 0) utils::sfread(FLERR,special_coul[m],sizeof(double),4,fp,NULL,error);
MPI_Bcast(special_coul[m],4,MPI_DOUBLE,0,world);
}
}
@ -766,7 +767,6 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
double fone;
fforce = 0.0;
double esum = 0.0;
int n = 0;
for (int m = 0; m < nmap[itype][jtype]; m++) {
if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {