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fix incorrect data type (double vs int) in restart and data file handling

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Axel Kohlmeyer
2021-01-28 03:46:46 -05:00
parent ef351bc9a6
commit cd6ebec652
1 changed files with 8 additions and 8 deletions
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16
src/USER-MISC/pair_wf_cut.cpp
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@ -275,8 +275,8 @@ void PairWFCut::write_restart(FILE *fp)
if (setflag[i][j]) { if (setflag[i][j]) {
fwrite(&epsilon[i][j],sizeof(double),1,fp); fwrite(&epsilon[i][j],sizeof(double),1,fp);
fwrite(&sigma[i][j],sizeof(double),1,fp); fwrite(&sigma[i][j],sizeof(double),1,fp);
fwrite(&nu[i][j],sizeof(double),1,fp); fwrite(&nu[i][j],sizeof(int),1,fp);
fwrite(&mu[i][j],sizeof(double),1,fp); fwrite(&mu[i][j],sizeof(int),1,fp);
fwrite(&cut[i][j],sizeof(double),1,fp); fwrite(&cut[i][j],sizeof(double),1,fp);
} }
} }
@ -301,14 +301,14 @@ void PairWFCut::read_restart(FILE *fp)
if (me == 0) { if (me == 0) {
fread(&epsilon[i][j],sizeof(double),1,fp); fread(&epsilon[i][j],sizeof(double),1,fp);
fread(&sigma[i][j],sizeof(double),1,fp); fread(&sigma[i][j],sizeof(double),1,fp);
fread(&nu[i][j],sizeof(double),1,fp); fread(&nu[i][j],sizeof(int),1,fp);
fread(&mu[i][j],sizeof(double),1,fp); fread(&mu[i][j],sizeof(int),1,fp);
fread(&cut[i][j],sizeof(double),1,fp); fread(&cut[i][j],sizeof(double),1,fp);
} }
MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&nu[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&nu[i][j],1,MPI_INT,0,world);
MPI_Bcast(&mu[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&mu[i][j],1,MPI_INT,0,world);
MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
} }
} }
@ -348,7 +348,7 @@ void PairWFCut::read_restart_settings(FILE *fp)
void PairWFCut::write_data(FILE *fp) void PairWFCut::write_data(FILE *fp)
{ {
for (int i = 1; i <= atom->ntypes; i++) for (int i = 1; i <= atom->ntypes; i++)
fprintf(fp,"%d %g %g %g %g\n",i,epsilon[i][i],sigma[i][i],nu[i][i],mu[i][i]); fprintf(fp,"%d %g %g %d %d\n",i,epsilon[i][i],sigma[i][i],nu[i][i],mu[i][i]);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -359,7 +359,7 @@ void PairWFCut::write_data_all(FILE *fp)
{ {
for (int i = 1; i <= atom->ntypes; i++) for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++) for (int j = i; j <= atom->ntypes; j++)
fprintf(fp,"%d %d %g %g %g %g %g\n",i,j, fprintf(fp,"%d %d %g %g %d %d %g\n",i,j,
epsilon[i][j],sigma[i][j],nu[i][j],mu[i][j],cut[i][j]); epsilon[i][j],sigma[i][j],nu[i][j],mu[i][j],cut[i][j]);
} }