ICODE-ADC/lammps
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small corrections

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This commit is contained in:
Axel Kohlmeyer
2021-09-17 22:52:13 -04:00
parent a71b77c06e
commit cb2de211b2
2 changed files with 8 additions and 4 deletions
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7
src/GPU/pair_eam_alloy_gpu.cpp
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@ -71,6 +71,7 @@ double eam_alloy_gpu_bytes();
PairEAMAlloyGPU::PairEAMAlloyGPU(LAMMPS *lmp) : PairEAM(lmp), gpu_mode(GPU_FORCE)
{
one_coeff = 1;
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
@ -316,7 +317,7 @@ void PairEAMAlloyGPU::coeff(int narg, char **arg)
if (setfl) {
for (i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i];
delete [] setfl->elements;
delete [] setfl->mass;
memory->destroy(setfl->mass);
memory->destroy(setfl->frho);
memory->destroy(setfl->rhor);
memory->destroy(setfl->z2r);
@ -357,6 +358,7 @@ void PairEAMAlloyGPU::coeff(int narg, char **arg)
if (i == j) atom->set_mass(FLERR,i,setfl->mass[map[i]]);
count++;
}
scale[i][j] = 1.0;
}
}
@ -373,8 +375,7 @@ void PairEAMAlloyGPU::read_file(char *filename)
// read potential file
if (comm->me == 0) {
PotentialFileReader reader(PairEAM::lmp, filename,
"eam/alloy", unit_convert_flag);
PotentialFileReader reader(PairEAM::lmp, filename, "eam/alloy", unit_convert_flag);
// transparently convert units for supported conversions

5
src/GPU/pair_eam_fs_gpu.cpp
View File

@ -70,6 +70,7 @@ double eam_fs_gpu_bytes();
PairEAMFSGPU::PairEAMFSGPU(LAMMPS *lmp) : PairEAM(lmp), gpu_mode(GPU_FORCE)
{
one_coeff = 1;
respa_enable = 0;
reinitflag = 0;
cpu_time = 0.0;
@ -315,7 +316,7 @@ void PairEAMFSGPU::coeff(int narg, char **arg)
if (fs) {
for (i = 0; i < fs->nelements; i++) delete [] fs->elements[i];
delete [] fs->elements;
delete [] fs->mass;
memory->destroy(fs->mass);
memory->destroy(fs->frho);
memory->destroy(fs->rhor);
memory->destroy(fs->z2r);
@ -356,6 +357,7 @@ void PairEAMFSGPU::coeff(int narg, char **arg)
if (i == j) atom->set_mass(FLERR,i,fs->mass[map[i]]);
count++;
}
scale[i][j] = 1.0;
}
}
@ -454,6 +456,7 @@ void PairEAMFSGPU::read_file(char *filename)
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);
MPI_Bcast(&rhomax, 1, MPI_DOUBLE, 0, world);
// allocate memory on other procs
if (comm->me != 0) {