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correct the inner loop range for resetting cutoffs when redefining a pair style

Browse Source 
this was reported by frank uhlig on lammps-users for lj/cut, but it applies to many more pair styles
This commit is contained in:
Axel Kohlmeyer
2017-05-16 00:26:18 -04:00
parent 06c151421c
commit 51fc386e72
79 changed files with 268 additions and 287 deletions
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2
src/ASPHERE/pair_gayberne.cpp
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@ -281,7 +281,7 @@ void PairGayBerne::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/ASPHERE/pair_line_lj.cpp
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@ -355,7 +355,7 @@ void PairLineLJ::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/ASPHERE/pair_resquared.cpp
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@ -253,7 +253,7 @@ void PairRESquared::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/ASPHERE/pair_tri_lj.cpp
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@ -426,7 +426,7 @@ void PairTriLJ::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/BODY/pair_body.cpp
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@ -372,7 +372,7 @@ void PairBody::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/CLASS2/pair_lj_class2.cpp
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@ -174,7 +174,7 @@ void PairLJClass2::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/CLASS2/pair_lj_class2_coul_cut.cpp
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@ -202,7 +202,7 @@ void PairLJClass2CoulCut::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_lj[i][j] = cut_lj_global;
cut_coul[i][j] = cut_coul_global;

2
src/CLASS2/pair_lj_class2_coul_long.cpp
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@ -240,7 +240,7 @@ void PairLJClass2CoulLong::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

2
src/COLLOID/pair_brownian.cpp
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@ -403,7 +403,7 @@ void PairBrownian::settings(int narg, char **arg)
if (allocated) {
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i+1; j <= atom->ntypes; j++)
for (int j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_inner[i][j] = cut_inner_global;
cut[i][j] = cut_global;

2
src/COLLOID/pair_colloid.cpp
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@ -256,7 +256,7 @@ void PairColloid::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/COLLOID/pair_lubricate.cpp
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@ -489,7 +489,7 @@ void PairLubricate::settings(int narg, char **arg)
if (allocated) {
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i+1; j <= atom->ntypes; j++)
for (int j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_inner[i][j] = cut_inner_global;
cut[i][j] = cut_global;

2
src/COLLOID/pair_lubricateU.cpp
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@ -1707,7 +1707,7 @@ void PairLubricateU::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_inner[i][j] = cut_inner_global;
cut[i][j] = cut_global;

2
src/COLLOID/pair_lubricateU_poly.cpp
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@ -1104,7 +1104,7 @@ void PairLubricateUPoly::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_inner[i][j] = cut_inner_global;
cut[i][j] = cut_global;

2
src/DIPOLE/pair_lj_cut_dipole_cut.cpp
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@ -307,7 +307,7 @@ void PairLJCutDipoleCut::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_lj[i][j] = cut_lj_global;
cut_coul[i][j] = cut_coul_global;

2
src/DIPOLE/pair_lj_cut_dipole_long.cpp
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@ -360,7 +360,7 @@ void PairLJCutDipoleLong::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

2
src/DIPOLE/pair_lj_long_dipole_long.cpp
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@ -102,7 +102,7 @@ void PairLJLongDipoleLong::settings(int narg, char **arg)
if (allocated) { // reset explicit cuts
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

2
src/KOKKOS/pair_coul_debye_kokkos.cpp
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@ -241,7 +241,7 @@ void PairCoulDebyeKokkos<DeviceType>::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}

2
src/KSPACE/pair_born_coul_long.cpp
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@ -250,7 +250,7 @@ void PairBornCoulLong::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

2
src/KSPACE/pair_buck_coul_long.cpp
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@ -240,7 +240,7 @@ void PairBuckCoulLong::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

2
src/KSPACE/pair_buck_long_coul_long.cpp
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@ -104,7 +104,7 @@ void PairBuckLongCoulLong::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_buck[i][j] = cut_buck_global;
}
}

2
src/KSPACE/pair_lj_cut_coul_long.cpp
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@ -608,7 +608,7 @@ void PairLJCutCoulLong::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

2
src/KSPACE/pair_lj_cut_tip4p_long.cpp
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@ -450,7 +450,7 @@ void PairLJCutTIP4PLong::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

2
src/KSPACE/pair_lj_long_coul_long.cpp
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@ -103,7 +103,7 @@ void PairLJLongCoulLong::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

2
src/KSPACE/pair_lj_long_tip4p_long.cpp
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@ -1439,7 +1439,7 @@ void PairLJLongTIP4PLong::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

2
src/MC/pair_dsmc.cpp
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@ -230,7 +230,7 @@ void PairDSMC::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/MISC/pair_nm_cut.cpp
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@ -187,7 +187,7 @@ void PairNMCut::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/MISC/pair_nm_cut_coul_cut.cpp
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@ -213,7 +213,7 @@ void PairNMCutCoulCut::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_lj[i][j] = cut_lj_global;
cut_coul[i][j] = cut_coul_global;

2
src/MISC/pair_nm_cut_coul_long.cpp
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@ -255,7 +255,7 @@ void PairNMCutCoulLong::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

4
src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
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@ -441,7 +441,7 @@ void PairLJCutTIP4PCut::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}
@ -596,7 +596,7 @@ void PairLJCutTIP4PCut::write_restart(FILE *fp)
for (i = 1; i <= atom->ntypes; i++) {
for (j = i; j <= atom->ntypes; j++) {
fwrite(&setflag[i][j],sizeof(int),1,fp);
if (setflag[i][j]){
if (setflag[i][j]) {
fwrite(&epsilon[i][j],sizeof(double),1,fp);
fwrite(&sigma[i][j],sizeof(double),1,fp);
fwrite(&cut_lj[i][j],sizeof(double),1,fp);

12
src/USER-AWPMD/pair_awpmd_cut.cpp
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@ -454,16 +454,6 @@ void PairAWPMDCut::settings(int narg, char **arg){
else if(!strcmp(arg[i],"flex_press"))
flexible_pressure_flag = 1;
}
// reset cutoffs that have been explicitly set
/*
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}*/
}
/* ----------------------------------------------------------------------
@ -489,7 +479,7 @@ void PairAWPMDCut::coeff(int narg, char **arg)
else{
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}

2
src/USER-CGSDK/pair_lj_sdk.cpp
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@ -248,7 +248,7 @@ void PairLJSDK::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/USER-CGSDK/pair_lj_sdk_coul_long.cpp
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@ -308,7 +308,7 @@ void PairLJSDKCoulLong::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

2
src/USER-DPD/pair_dpd_fdt.cpp
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@ -267,7 +267,7 @@ void PairDPDfdt::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/USER-DPD/pair_dpd_fdt_energy.cpp
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@ -351,7 +351,7 @@ void PairDPDfdtEnergy::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/USER-DPD/pair_exp6_rx.cpp
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@ -562,7 +562,7 @@ void PairExp6rx::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}

2
src/USER-DRUDE/pair_lj_cut_thole_long.cpp
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@ -295,7 +295,7 @@ void PairLJCutTholeLong::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
thole[i][j] = thole_global;
cut_lj[i][j] = cut_lj_global;

2
src/USER-DRUDE/pair_thole.cpp
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@ -199,7 +199,7 @@ void PairThole::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
thole[i][j] = thole_global;
cut[i][j] = cut_global;

2
src/USER-EFF/pair_eff_cut.cpp
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@ -846,7 +846,7 @@ void PairEffCut::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/USER-FEP/pair_coul_cut_soft.cpp
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@ -168,7 +168,7 @@ void PairCoulCutSoft::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
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@ -211,7 +211,7 @@ void PairLJCutCoulCutSoft::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_lj[i][j] = cut_lj_global;
cut_coul[i][j] = cut_coul_global;

2
src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
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@ -582,7 +582,7 @@ void PairLJCutCoulLongSoft::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

2
src/USER-FEP/pair_lj_cut_soft.cpp
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@ -462,7 +462,7 @@ void PairLJCutSoft::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp
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@ -436,7 +436,7 @@ void PairLJCutTIP4PLongSoft::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

2
src/USER-FEP/pair_morse_soft.cpp
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@ -222,7 +222,7 @@ void PairMorseSoft::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/USER-MISC/pair_buck_mdf.cpp
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@ -197,7 +197,7 @@ void PairBuckMDF::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/USER-MISC/pair_coul_diel.cpp
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@ -168,7 +168,7 @@ void PairCoulDiel::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/USER-MISC/pair_gauss_cut.cpp
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@ -175,7 +175,7 @@ void PairGaussCut::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/USER-MISC/pair_kolmogorov_crespi_z.cpp
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@ -209,7 +209,7 @@ void PairKolmogorovCrespiZ::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/USER-MISC/pair_lennard_mdf.cpp
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@ -197,7 +197,7 @@ void PairLJ_AB_MDF::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_inner[i][j] = cut_inner_global;
cut[i][j] = cut_global;

2
src/USER-MISC/pair_lj_mdf.cpp
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@ -197,7 +197,7 @@ void PairLJMDF::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_inner[i][j] = cut_inner_global;
cut[i][j] = cut_global;

2
src/USER-MISC/pair_lj_sf.cpp
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@ -181,7 +181,7 @@ void PairLJShiftedForce::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/USER-MISC/pair_lj_sf_dipole_sf.cpp
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@ -342,7 +342,7 @@ void PairLJSFDipoleSF::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_lj[i][j] = cut_lj_global;
cut_coul[i][j] = cut_coul_global;

2
src/USER-MISC/pair_momb.cpp
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@ -199,7 +199,7 @@ void PairMomb::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/USER-MISC/pair_morse_smooth_linear.cpp
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@ -171,7 +171,7 @@ void PairMorseSmoothLinear::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/USER-MISC/pair_srp.cpp
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@ -408,7 +408,7 @@ void PairSRP::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= bptype; i++)
for (j = i+1; j <= bptype; j++)
for (j = i; j <= bptype; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

6
src/pair_beck.cpp
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@ -181,10 +181,8 @@ void PairBeck::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut[i][j] = cut_global;
}
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/pair_born.cpp
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@ -185,7 +185,7 @@ void PairBorn::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

5
src/pair_born_coul_dsf.cpp
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@ -226,9 +226,8 @@ void PairBornCoulDSF::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
if (setflag[i][j])
cut_lj[i][j] = cut_lj_global;
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

2
src/pair_born_coul_wolf.cpp
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@ -229,7 +229,7 @@ void PairBornCoulWolf::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
}
}

2
src/pair_buck.cpp
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@ -176,7 +176,7 @@ void PairBuck::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/pair_buck_coul_cut.cpp
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@ -205,7 +205,7 @@ void PairBuckCoulCut::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_lj[i][j] = cut_lj_global;
cut_coul[i][j] = cut_coul_global;

2
src/pair_coul_cut.cpp
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@ -155,7 +155,7 @@ void PairCoulCut::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/pair_coul_debye.cpp
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@ -126,7 +126,7 @@ void PairCoulDebye::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/pair_dpd.cpp
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@ -207,7 +207,7 @@ void PairDPD::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/pair_dpd_tstat.cpp
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@ -159,7 +159,7 @@ void PairDPDTstat::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/pair_gauss.cpp
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@ -173,7 +173,7 @@ void PairGauss::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/pair_lj96_cut.cpp
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@ -442,7 +442,7 @@ void PairLJ96Cut::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

10
src/pair_lj_cubic.cpp
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@ -179,14 +179,8 @@ void PairLJCubic::settings(int narg, char **arg)
{
if (narg != 0) error->all(FLERR,"Illegal pair_style command");
// reset cutoffs that have been explicitly set
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = 0.0;
}
// NOTE: lj/cubic has no global cutoff. instead the cutoff is
// inferred from the lj parameters. so we must not reset cutoffs here.
}
/* ----------------------------------------------------------------------

2
src/pair_lj_cut.cpp
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@ -436,7 +436,7 @@ void PairLJCut::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/pair_lj_cut_coul_cut.cpp
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@ -198,7 +198,7 @@ void PairLJCutCoulCut::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_lj[i][j] = cut_lj_global;
cut_coul[i][j] = cut_coul_global;

2
src/pair_lj_cut_coul_dsf.cpp
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@ -224,7 +224,7 @@ void PairLJCutCoulDSF::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j])
cut_lj[i][j] = cut_lj_global;
}

2
src/pair_lj_expand.cpp
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@ -179,7 +179,7 @@ void PairLJExpand::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/pair_lj_gromacs.cpp
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@ -204,7 +204,7 @@ void PairLJGromacs::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_inner[i][j] = cut_inner_global;
cut[i][j] = cut_global;

2
src/pair_lj_smooth.cpp
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@ -206,7 +206,7 @@ void PairLJSmooth::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
cut_inner[i][j] = cut_inner_global;
cut[i][j] = cut_global;

2
src/pair_lj_smooth_linear.cpp
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@ -175,7 +175,7 @@ void PairLJSmoothLinear::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j])
cut[i][j] = cut_global;
}

2
src/pair_mie_cut.cpp
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@ -447,7 +447,7 @@ void PairMIECut::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/pair_morse.cpp
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@ -165,7 +165,7 @@ void PairMorse::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/pair_soft.cpp
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@ -158,7 +158,7 @@ void PairSoft::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}

2
src/pair_yukawa.cpp
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@ -162,7 +162,7 @@ void PairYukawa::settings(int narg, char **arg)
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
}
}