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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14745 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-03-14 18:45:15 +00:00
parent 16b9206d98
commit 61c0608ffa
3 changed files with 5 additions and 12 deletions
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5
src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
View File

@ -243,15 +243,14 @@ compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
const F_FLOAT r2inv = 1.0/rsq;
const F_FLOAT rinv = sqrt(r2inv);
F_FLOAT forcecoul, switch1, switch2;
F_FLOAT forcecoul, switch1;
forcecoul = qqrd2e*qtmp*q(j) *rinv;
if (rsq > cut_coul_innersq) {
switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
(cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) / denom_coul;
switch2 = 12.0*rsq * (cut_coulsq-rsq) * (rsq-cut_coul_innersq) / denom_coul;
forcecoul *= switch1 + switch2;
forcecoul *= switch1;
}
return forcecoul * r2inv * factor_coul;

8
src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
View File

@ -125,9 +125,7 @@ void PairLJCharmmCoulCharmm::compute(int eflag, int vflag)
if (rsq > cut_coul_innersq) {
switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
(cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) / denom_coul;
switch2 = 12.0*rsq * (cut_coulsq-rsq) *
(rsq-cut_coul_innersq) / denom_coul;
forcecoul *= switch1 + switch2;
forcecoul *= switch1;
}
} else forcecoul = 0.0;
@ -470,9 +468,7 @@ double PairLJCharmmCoulCharmm::single(int i, int j, int itype, int jtype,
if (rsq > cut_coul_innersq) {
switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
(cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) / denom_coul;
switch2 = 12.0*rsq * (cut_coulsq-rsq) *
(rsq-cut_coul_innersq) / denom_coul;
forcecoul *= switch1 + switch2;
forcecoul *= switch1;
}
} else forcecoul = 0.0;

4
src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp
View File

@ -136,9 +136,7 @@ void PairLJCharmmCoulCharmmOMP::eval(int iifrom, int iito, ThrData * const thr)
if (rsq > cut_coul_innersq) {
switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
(cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) * invdenom_coul;
switch2 = 12.0*rsq * (cut_coulsq-rsq) *
(rsq-cut_coul_innersq) * invdenom_coul;
forcecoul *= switch1 + switch2;
forcecoul *= switch1;
}
forcecoul *= factor_coul;
} else forcecoul = 0.0;