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revert change that introduced a bug

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This commit is contained in:
Axel Kohlmeyer
2021-05-10 17:11:14 -04:00
parent ecc9658cca
commit 1ae21f46ab
1 changed files with 9 additions and 0 deletions
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9
src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp
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@ -133,6 +133,15 @@ void PairLJCharmmCoulCharmmGPU::init_style()
error->all(FLERR, error->all(FLERR,
"Cannot use newton pair with lj/charmm/coul/long/gpu pair style"); "Cannot use newton pair with lj/charmm/coul/long/gpu pair style");
// Repeated cutsq calculation in init_one() is required for GPU package
for (int i = 1; i <= atom->ntypes; i++) {
for (int j = i; j <= atom->ntypes; j++) {
if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0))
init_one(i,j);
}
}
cut_lj_innersq = cut_lj_inner * cut_lj_inner; cut_lj_innersq = cut_lj_inner * cut_lj_inner;
cut_coul_innersq = cut_coul_inner * cut_coul_inner; cut_coul_innersq = cut_coul_inner * cut_coul_inner;
cut_ljsq = cut_lj * cut_lj; cut_ljsq = cut_lj * cut_lj;