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avoid using unitialized values in corner cases for Pair::compute_outer()

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This commit is contained in:
Axel Kohlmeyer
2015-10-06 18:26:49 -04:00
parent 901c6009df
commit 40cb3e0bc8
10 changed files with 12 additions and 2 deletions
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1
src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
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@ -556,6 +556,7 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag)
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
} else if (rsq <= cut_in_on_sq)
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
fpair = (forcecoul + factor_lj*forcelj) * r2inv;

2
src/KSPACE/pair_born_coul_msm.cpp
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@ -126,9 +126,9 @@ void PairBornCoulMSM::compute(int eflag, int vflag)
if (rsq < cutsq[itype][jtype]) {
r2inv = 1.0/rsq;
r = sqrt(rsq);
if (rsq < cut_coulsq) {
r = sqrt(rsq);
prefactor = qqrd2e * qtmp*q[j]/r;
egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul);
fgamma = 1.0 + (rsq/cut_coulsq)*force->kspace->dgamma(r/cut_coul);

2
src/KSPACE/pair_buck_coul_msm.cpp
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@ -123,9 +123,9 @@ void PairBuckCoulMSM::compute(int eflag, int vflag)
if (rsq < cutsq[itype][jtype]) {
r2inv = 1.0/rsq;
r = sqrt(rsq);
if (rsq < cut_coulsq) {
r = sqrt(rsq);
prefactor = qqrd2e * qtmp*q[j]/r;
egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul);
fgamma = 1.0 + (rsq/cut_coulsq)*force->kspace->dgamma(r/cut_coul);

1
src/KSPACE/pair_lj_charmm_coul_long.cpp
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@ -597,6 +597,7 @@ void PairLJCharmmCoulLong::compute_outer(int eflag, int vflag)
forcelj = forcelj*switch1 + philj*switch2;
}
} else if (rsq <= cut_in_on_sq) {
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
if (rsq > cut_lj_innersq) {
switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *

1
src/KSPACE/pair_lj_charmm_coul_msm.cpp
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@ -437,6 +437,7 @@ void PairLJCharmmCoulMSM::compute_outer(int eflag, int vflag)
forcelj = forcelj*switch1 + philj*switch2;
}
} else if (rsq <= cut_in_on_sq) {
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
if (rsq > cut_lj_innersq) {
switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *

1
src/KSPACE/pair_lj_cut_coul_long.cpp
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@ -551,6 +551,7 @@ void PairLJCutCoulLong::compute_outer(int eflag, int vflag)
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
} else if (rsq <= cut_in_on_sq)
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
fpair = (forcecoul + factor_lj*forcelj) * r2inv;

1
src/KSPACE/pair_lj_cut_coul_msm.cpp
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@ -404,6 +404,7 @@ void PairLJCutCoulMSM::compute_outer(int eflag, int vflag)
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
} else if (rsq <= cut_in_on_sq)
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
fpair = (forcecoul + factor_lj*forcelj) * r2inv;

2
src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp
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@ -565,6 +565,8 @@ void PairLJCharmmCoulLongSoft::compute_outer(int eflag, int vflag)
forcelj = forcelj*switch1 + philj*switch2;
}
} else if (rsq <= cut_in_on_sq) {
r4sig6 = rsq*rsq / lj2[itype][jtype];
denlj = lj3[itype][jtype] + rsq*r4sig6;
forcelj = lj1[itype][jtype] * epsilon[itype][jtype] *
(48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
if (rsq > cut_lj_innersq) {

2
src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
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@ -516,6 +516,8 @@ void PairLJCutCoulLongSoft::compute_outer(int eflag, int vflag)
forcelj = lj1[itype][jtype] * epsilon[itype][jtype] *
(48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
} else if (rsq < cut_in_on_sq) {
r4sig6 = rsq*rsq / lj2[itype][jtype];
denlj = lj3[itype][jtype] + rsq*r4sig6;
forcelj = lj1[itype][jtype] * epsilon[itype][jtype] *
(48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
}

1
src/USER-FEP/pair_lj_cut_soft.cpp
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@ -393,6 +393,7 @@ void PairLJCutSoft::compute_outer(int eflag, int vflag)
}
if (eflag) {
denlj = lj3[itype][jtype] + rsq*r4sig6;
evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] *
(1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
evdwl *= factor_lj;