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add sanity checks to EAM potential file reader subroutine

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This commit is contained in:
Axel Kohlmeyer
2017-07-16 14:37:30 -04:00
parent 4ec07422f0
commit 992ce79701
3 changed files with 16 additions and 4 deletions
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8
src/MANYBODY/pair_eam.cpp
View File

@ -465,16 +465,17 @@ void PairEAM::read_file(char *filename)
}
}
int tmp;
int tmp,nwords;
if (me == 0) {
fgets(line,MAXLINE,fptr);
fgets(line,MAXLINE,fptr);
sscanf(line,"%d %lg",&tmp,&file->mass);
fgets(line,MAXLINE,fptr);
sscanf(line,"%d %lg %d %lg %lg",
nwords = sscanf(line,"%d %lg %d %lg %lg",
&file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
}
MPI_Bcast(&nwords,1,MPI_INT,0,world);
MPI_Bcast(&file->mass,1,MPI_DOUBLE,0,world);
MPI_Bcast(&file->nrho,1,MPI_INT,0,world);
MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world);
@ -482,6 +483,9 @@ void PairEAM::read_file(char *filename)
MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world);
MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world);
if ((nwords != 5) || (file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
error->all(FLERR,"Invalid EAM potential file");
memory->create(file->frho,(file->nrho+1),"pair:frho");
memory->create(file->rhor,(file->nr+1),"pair:rhor");
memory->create(file->zr,(file->nr+1),"pair:zr");

6
src/MANYBODY/pair_eam_alloy.cpp
View File

@ -166,16 +166,20 @@ void PairEAMAlloy::read_file(char *filename)
if (me == 0) {
fgets(line,MAXLINE,fptr);
sscanf(line,"%d %lg %d %lg %lg",
nwords = sscanf(line,"%d %lg %d %lg %lg",
&file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
}
MPI_Bcast(&nwords,1,MPI_INT,0,world);
MPI_Bcast(&file->nrho,1,MPI_INT,0,world);
MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world);
MPI_Bcast(&file->nr,1,MPI_INT,0,world);
MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world);
MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world);
if ((nwords != 5) || (file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
error->all(FLERR,"Invalid EAM potential file");
file->mass = new double[file->nelements];
memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho");
memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor");

6
src/MANYBODY/pair_eam_fs.cpp
View File

@ -166,16 +166,20 @@ void PairEAMFS::read_file(char *filename)
if (me == 0) {
fgets(line,MAXLINE,fptr);
sscanf(line,"%d %lg %d %lg %lg",
nwords = sscanf(line,"%d %lg %d %lg %lg",
&file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
}
MPI_Bcast(&nwords,1,MPI_INT,0,world);
MPI_Bcast(&file->nrho,1,MPI_INT,0,world);
MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world);
MPI_Bcast(&file->nr,1,MPI_INT,0,world);
MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world);
MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world);
if ((nwords != 5) || (file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
error->all(FLERR,"Invalid EAM potential file");
file->mass = new double[file->nelements];
memory->create(file->frho,file->nelements,file->nrho+1,
"pair:frho");