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provide more comprehensive suggestions for GPU neighbor list errors

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This commit is contained in:
Axel Kohlmeyer
2021-09-16 10:23:44 -04:00
parent 0fcc10b635
commit 5bbec337e5
1 changed files with 3 additions and 4 deletions
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7
src/GPU/fix_gpu.cpp
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@ -327,10 +327,9 @@ void FixGPU::post_force(int /* vflag */)
int err_flag = 0; int err_flag = 0;
double my_eng = lmp_gpu_forces(atom->f, atom->torque, force->pair->eatom, force->pair->vatom, double my_eng = lmp_gpu_forces(atom->f, atom->torque, force->pair->eatom, force->pair->vatom,
lvirial, force->pair->eng_coul, err_flag); lvirial, force->pair->eng_coul, err_flag);
if (err_flag) { if (err_flag==1)
if (err_flag==1) error->one(FLERR,"Neighbor list problem on the GPU. Try increasing the value of 'neigh_modify one' "
error->one(FLERR,"Too many neighbors on GPU. Use neigh_modify one to increase limit."); "or the GPU neighbor list 'binsize'.");
}
force->pair->eng_vdwl += my_eng; force->pair->eng_vdwl += my_eng;
force->pair->virial[0] += lvirial[0]; force->pair->virial[0] += lvirial[0];