ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

handle one more case where allowing shifted potential with cutoff 0.0 would create NaNs

Browse Source
This commit is contained in:
Axel Kohlmeyer
2017-07-21 10:30:11 -04:00
parent 733ea61bf1
commit 00474ab09d
2 changed files with 1 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
src/USER-DRUDE/pair_lj_cut_thole_long.cpp
View File

@ -417,7 +417,7 @@ double PairLJCutTholeLong::init_one(int i, int j)
lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
if (offset_flag) {
if (offset_flag && (cut_lj[i][j] > 0.0)) {
double ratio = sigma[i][j] / cut_lj[i][j];
offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
} else offset[i][j] = 0.0;

3
src/USER-MISC/pair_morse_smooth_linear.cpp
View File

@ -296,7 +296,6 @@ void PairMorseSmoothLinear::read_restart(FILE *fp)
void PairMorseSmoothLinear::write_restart_settings(FILE *fp)
{
fwrite(&cut_global,sizeof(double),1,fp);
// fwrite(&offset_flag,sizeof(int),1,fp);
fwrite(&mix_flag,sizeof(int),1,fp);
}
@ -308,11 +307,9 @@ void PairMorseSmoothLinear::read_restart_settings(FILE *fp)
{
if (comm->me == 0) {
fread(&cut_global,sizeof(double),1,fp);
// fread(&offset_flag,sizeof(int),1,fp);
fread(&mix_flag,sizeof(int),1,fp);
}
MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
// MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
}