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

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
View File

@ -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
View File

@ -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
View File

@ -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;

330
src/DIPOLE/pair_lj_cut_dipole_long.cpp
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@ -140,174 +140,174 @@ void PairLJCutDipoleLong::compute(int eflag, int vflag)
jtype = type[j];
if (rsq < cutsq[itype][jtype]) {
r2inv = 1.0/rsq;
rinv = sqrt(r2inv);
r2inv = 1.0/rsq;
rinv = sqrt(r2inv);
if (rsq < cut_coulsq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
if (rsq < cut_coulsq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
pdotp = mu[i][0]*mu[j][0] + mu[i][1]*mu[j][1] + mu[i][2]*mu[j][2];
pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
pdotp = mu[i][0]*mu[j][0] + mu[i][1]*mu[j][1] + mu[i][2]*mu[j][2];
pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
g0 = qtmp*q[j];
g1 = qtmp*pjdotr - q[j]*pidotr + pdotp;
g2 = -pidotr*pjdotr;
g0 = qtmp*q[j];
g1 = qtmp*pjdotr - q[j]*pidotr + pdotp;
g2 = -pidotr*pjdotr;
if (factor_coul > 0.0) {
b0 = erfc * rinv;
b1 = (b0 + pre1*expm2) * r2inv;
b2 = (3.0*b1 + pre2*expm2) * r2inv;
b3 = (5.0*b2 + pre3*expm2) * r2inv;
if (factor_coul > 0.0) {
b0 = erfc * rinv;
b1 = (b0 + pre1*expm2) * r2inv;
b2 = (3.0*b1 + pre2*expm2) * r2inv;
b3 = (5.0*b2 + pre3*expm2) * r2inv;
g0b1_g1b2_g2b3 = g0*b1 + g1*b2 + g2*b3;
fdx = delx * g0b1_g1b2_g2b3 -
b1 * (qtmp*mu[j][0] - q[j]*mu[i][0]) +
b2 * (pjdotr*mu[i][0] + pidotr*mu[j][0]);
fdy = dely * g0b1_g1b2_g2b3 -
b1 * (qtmp*mu[j][1] - q[j]*mu[i][1]) +
b2 * (pjdotr*mu[i][1] + pidotr*mu[j][1]);
fdz = delz * g0b1_g1b2_g2b3 -
b1 * (qtmp*mu[j][2] - q[j]*mu[i][2]) +
b2 * (pjdotr*mu[i][2] + pidotr*mu[j][2]);
g0b1_g1b2_g2b3 = g0*b1 + g1*b2 + g2*b3;
fdx = delx * g0b1_g1b2_g2b3 -
b1 * (qtmp*mu[j][0] - q[j]*mu[i][0]) +
b2 * (pjdotr*mu[i][0] + pidotr*mu[j][0]);
fdy = dely * g0b1_g1b2_g2b3 -
b1 * (qtmp*mu[j][1] - q[j]*mu[i][1]) +
b2 * (pjdotr*mu[i][1] + pidotr*mu[j][1]);
fdz = delz * g0b1_g1b2_g2b3 -
b1 * (qtmp*mu[j][2] - q[j]*mu[i][2]) +
b2 * (pjdotr*mu[i][2] + pidotr*mu[j][2]);
zdix = delx * (q[j]*b1 + b2*pjdotr) - b1*mu[j][0];
zdiy = dely * (q[j]*b1 + b2*pjdotr) - b1*mu[j][1];
zdiz = delz * (q[j]*b1 + b2*pjdotr) - b1*mu[j][2];
zdjx = delx * (-qtmp*b1 + b2*pidotr) - b1*mu[i][0];
zdjy = dely * (-qtmp*b1 + b2*pidotr) - b1*mu[i][1];
zdjz = delz * (-qtmp*b1 + b2*pidotr) - b1*mu[i][2];
zdix = delx * (q[j]*b1 + b2*pjdotr) - b1*mu[j][0];
zdiy = dely * (q[j]*b1 + b2*pjdotr) - b1*mu[j][1];
zdiz = delz * (q[j]*b1 + b2*pjdotr) - b1*mu[j][2];
zdjx = delx * (-qtmp*b1 + b2*pidotr) - b1*mu[i][0];
zdjy = dely * (-qtmp*b1 + b2*pidotr) - b1*mu[i][1];
zdjz = delz * (-qtmp*b1 + b2*pidotr) - b1*mu[i][2];
if (factor_coul < 1.0) {
fdx *= factor_coul;
fdy *= factor_coul;
fdz *= factor_coul;
zdix *= factor_coul;
zdiy *= factor_coul;
zdiz *= factor_coul;
zdjx *= factor_coul;
zdjy *= factor_coul;
zdjz *= factor_coul;
}
} else {
fdx = fdy = fdz = 0.0;
zdix = zdiy = zdiz = 0.0;
zdjx = zdjy = zdjz = 0.0;
}
if (factor_coul < 1.0) {
fdx *= factor_coul;
fdy *= factor_coul;
fdz *= factor_coul;
zdix *= factor_coul;
zdiy *= factor_coul;
zdiz *= factor_coul;
zdjx *= factor_coul;
zdjy *= factor_coul;
zdjz *= factor_coul;
}
} else {
fdx = fdy = fdz = 0.0;
zdix = zdiy = zdiz = 0.0;
zdjx = zdjy = zdjz = 0.0;
}
if (factor_coul < 1.0) {
d0 = (erfc - 1.0) * rinv;
d1 = (d0 + pre1*expm2) * r2inv;
d2 = (3.0*d1 + pre2*expm2) * r2inv;
d3 = (5.0*d2 + pre3*expm2) * r2inv;
if (factor_coul < 1.0) {
d0 = (erfc - 1.0) * rinv;
d1 = (d0 + pre1*expm2) * r2inv;
d2 = (3.0*d1 + pre2*expm2) * r2inv;
d3 = (5.0*d2 + pre3*expm2) * r2inv;
g0d1_g1d2_g2d3 = g0*d1 + g1*d2 + g2*d3;
fax = delx * g0d1_g1d2_g2d3 -
d1 * (qtmp*mu[j][0] - q[j]*mu[i][0]) +
d2 * (pjdotr*mu[i][0] + pidotr*mu[j][0]);
fay = dely * g0d1_g1d2_g2d3 -
d1 * (qtmp*mu[j][1] - q[j]*mu[i][1]) +
d2 * (pjdotr*mu[i][1] + pidotr*mu[j][1]);
faz = delz * g0d1_g1d2_g2d3 -
d1 * (qtmp*mu[j][2] - q[j]*mu[i][2]) +
d2 * (pjdotr*mu[i][2] + pidotr*mu[j][2]);
g0d1_g1d2_g2d3 = g0*d1 + g1*d2 + g2*d3;
fax = delx * g0d1_g1d2_g2d3 -
d1 * (qtmp*mu[j][0] - q[j]*mu[i][0]) +
d2 * (pjdotr*mu[i][0] + pidotr*mu[j][0]);
fay = dely * g0d1_g1d2_g2d3 -
d1 * (qtmp*mu[j][1] - q[j]*mu[i][1]) +
d2 * (pjdotr*mu[i][1] + pidotr*mu[j][1]);
faz = delz * g0d1_g1d2_g2d3 -
d1 * (qtmp*mu[j][2] - q[j]*mu[i][2]) +
d2 * (pjdotr*mu[i][2] + pidotr*mu[j][2]);
zaix = delx * (q[j]*d1 + d2*pjdotr) - d1*mu[j][0];
zaiy = dely * (q[j]*d1 + d2*pjdotr) - d1*mu[j][1];
zaiz = delz * (q[j]*d1 + d2*pjdotr) - d1*mu[j][2];
zajx = delx * (-qtmp*d1 + d2*pidotr) - d1*mu[i][0];
zajy = dely * (-qtmp*d1 + d2*pidotr) - d1*mu[i][1];
zajz = delz * (-qtmp*d1 + d2*pidotr) - d1*mu[i][2];
zaix = delx * (q[j]*d1 + d2*pjdotr) - d1*mu[j][0];
zaiy = dely * (q[j]*d1 + d2*pjdotr) - d1*mu[j][1];
zaiz = delz * (q[j]*d1 + d2*pjdotr) - d1*mu[j][2];
zajx = delx * (-qtmp*d1 + d2*pidotr) - d1*mu[i][0];
zajy = dely * (-qtmp*d1 + d2*pidotr) - d1*mu[i][1];
zajz = delz * (-qtmp*d1 + d2*pidotr) - d1*mu[i][2];
if (factor_coul > 0.0) {
facm1 = 1.0 - factor_coul;
fax *= facm1;
fay *= facm1;
faz *= facm1;
zaix *= facm1;
zaiy *= facm1;
zaiz *= facm1;
zajx *= facm1;
zajy *= facm1;
zajz *= facm1;
}
} else {
fax = fay = faz = 0.0;
zaix = zaiy = zaiz = 0.0;
zajx = zajy = zajz = 0.0;
}
if (factor_coul > 0.0) {
facm1 = 1.0 - factor_coul;
fax *= facm1;
fay *= facm1;
faz *= facm1;
zaix *= facm1;
zaiy *= facm1;
zaiz *= facm1;
zajx *= facm1;
zajy *= facm1;
zajz *= facm1;
}
} else {
fax = fay = faz = 0.0;
zaix = zaiy = zaiz = 0.0;
zajx = zajy = zajz = 0.0;
}
forcecoulx = fdx + fax;
forcecouly = fdy + fay;
forcecoulz = fdz + faz;
forcecoulx = fdx + fax;
forcecouly = fdy + fay;
forcecoulz = fdz + faz;
tixcoul = mu[i][1]*(zdiz + zaiz) - mu[i][2]*(zdiy + zaiy);
tiycoul = mu[i][2]*(zdix + zaix) - mu[i][0]*(zdiz + zaiz);
tizcoul = mu[i][0]*(zdiy + zaiy) - mu[i][1]*(zdix + zaix);
tjxcoul = mu[j][1]*(zdjz + zajz) - mu[j][2]*(zdjy + zajy);
tjycoul = mu[j][2]*(zdjx + zajx) - mu[j][0]*(zdjz + zajz);
tjzcoul = mu[j][0]*(zdjy + zajy) - mu[j][1]*(zdjx + zajx);
tixcoul = mu[i][1]*(zdiz + zaiz) - mu[i][2]*(zdiy + zaiy);
tiycoul = mu[i][2]*(zdix + zaix) - mu[i][0]*(zdiz + zaiz);
tizcoul = mu[i][0]*(zdiy + zaiy) - mu[i][1]*(zdix + zaix);
tjxcoul = mu[j][1]*(zdjz + zajz) - mu[j][2]*(zdjy + zajy);
tjycoul = mu[j][2]*(zdjx + zajx) - mu[j][0]*(zdjz + zajz);
tjzcoul = mu[j][0]*(zdjy + zajy) - mu[j][1]*(zdjx + zajx);
} else {
forcecoulx = forcecouly = forcecoulz = 0.0;
tixcoul = tiycoul = tizcoul = 0.0;
tjxcoul = tjycoul = tjzcoul = 0.0;
}
// LJ interaction
if (rsq < cut_ljsq[itype][jtype]) {
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
fforce = factor_lj * forcelj*r2inv;
} else fforce = 0.0;
// total force
fx = qqrd2e*forcecoulx + delx*fforce;
fy = qqrd2e*forcecouly + dely*fforce;
fz = qqrd2e*forcecoulz + delz*fforce;
// force & torque accumulation
f[i][0] += fx;
f[i][1] += fy;
f[i][2] += fz;
torque[i][0] += qqrd2e*tixcoul;
torque[i][1] += qqrd2e*tiycoul;
torque[i][2] += qqrd2e*tizcoul;
if (newton_pair || j < nlocal) {
f[j][0] -= fx;
f[j][1] -= fy;
f[j][2] -= fz;
torque[j][0] += qqrd2e*tjxcoul;
torque[j][1] += qqrd2e*tjycoul;
torque[j][2] += qqrd2e*tjzcoul;
}
if (eflag) {
if (rsq < cut_coulsq && factor_coul > 0.0) {
ecoul = qqrd2e*(b0*g0 + b1*g1 + b2*g2);
if (factor_coul < 1.0) {
ecoul *= factor_coul;
ecoul += (1-factor_coul) * qqrd2e * (d0*g0 + d1*g1 + d2*g2);
} else {
forcecoulx = forcecouly = forcecoulz = 0.0;
tixcoul = tiycoul = tizcoul = 0.0;
tjxcoul = tjycoul = tjzcoul = 0.0;
}
} else ecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
offset[itype][jtype];
evdwl *= factor_lj;
} else evdwl = 0.0;
}
// LJ interaction
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
evdwl,ecoul,fx,fy,fz,delx,dely,delz);
if (rsq < cut_ljsq[itype][jtype]) {
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
fforce = factor_lj * forcelj*r2inv;
} else fforce = 0.0;
// total force
fx = qqrd2e*forcecoulx + delx*fforce;
fy = qqrd2e*forcecouly + dely*fforce;
fz = qqrd2e*forcecoulz + delz*fforce;
// force & torque accumulation
f[i][0] += fx;
f[i][1] += fy;
f[i][2] += fz;
torque[i][0] += qqrd2e*tixcoul;
torque[i][1] += qqrd2e*tiycoul;
torque[i][2] += qqrd2e*tizcoul;
if (newton_pair || j < nlocal) {
f[j][0] -= fx;
f[j][1] -= fy;
f[j][2] -= fz;
torque[j][0] += qqrd2e*tjxcoul;
torque[j][1] += qqrd2e*tjycoul;
torque[j][2] += qqrd2e*tjzcoul;
}
if (eflag) {
if (rsq < cut_coulsq && factor_coul > 0.0) {
ecoul = qqrd2e*(b0*g0 + b1*g1 + b2*g2);
if (factor_coul < 1.0) {
ecoul *= factor_coul;
ecoul += (1-factor_coul) * qqrd2e * (d0*g0 + d1*g1 + d2*g2);
}
} else ecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
offset[itype][jtype];
evdwl *= factor_lj;
} else evdwl = 0.0;
}
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
evdwl,ecoul,fx,fy,fz,delx,dely,delz);
}
}
}
@ -360,8 +360,8 @@ 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++)
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;
}
}
@ -407,7 +407,7 @@ double PairLJCutDipoleLong::init_one(int i, int j)
{
if (setflag[i][j] == 0) {
epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
sigma[i][i],sigma[j][j]);
sigma[i][i],sigma[j][j]);
sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
}
@ -472,9 +472,9 @@ void PairLJCutDipoleLong::write_restart(FILE *fp)
for (j = i; j <= atom->ntypes; j++) {
fwrite(&setflag[i][j],sizeof(int),1,fp);
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);
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);
}
}
}
@ -496,14 +496,14 @@ void PairLJCutDipoleLong::read_restart(FILE *fp)
if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
if (setflag[i][j]) {
if (me == 0) {
fread(&epsilon[i][j],sizeof(double),1,fp);
fread(&sigma[i][j],sizeof(double),1,fp);
fread(&cut_lj[i][j],sizeof(double),1,fp);
}
MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
if (me == 0) {
fread(&epsilon[i][j],sizeof(double),1,fp);
fread(&sigma[i][j],sizeof(double),1,fp);
fread(&cut_lj[i][j],sizeof(double),1,fp);
}
MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
}
}
}

26
src/DIPOLE/pair_lj_long_dipole_long.cpp
View File

@ -102,8 +102,8 @@ 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++)
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;
}
}
@ -343,9 +343,9 @@ void PairLJLongDipoleLong::write_restart(FILE *fp)
for (j = i; j <= atom->ntypes; j++) {
fwrite(&setflag[i][j],sizeof(int),1,fp);
if (setflag[i][j]) {
fwrite(&epsilon_read[i][j],sizeof(double),1,fp);
fwrite(&sigma_read[i][j],sizeof(double),1,fp);
fwrite(&cut_lj_read[i][j],sizeof(double),1,fp);
fwrite(&epsilon_read[i][j],sizeof(double),1,fp);
fwrite(&sigma_read[i][j],sizeof(double),1,fp);
fwrite(&cut_lj_read[i][j],sizeof(double),1,fp);
}
}
}
@ -367,14 +367,14 @@ void PairLJLongDipoleLong::read_restart(FILE *fp)
if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
if (setflag[i][j]) {
if (me == 0) {
fread(&epsilon_read[i][j],sizeof(double),1,fp);
fread(&sigma_read[i][j],sizeof(double),1,fp);
fread(&cut_lj_read[i][j],sizeof(double),1,fp);
}
MPI_Bcast(&epsilon_read[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&sigma_read[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&cut_lj_read[i][j],1,MPI_DOUBLE,0,world);
if (me == 0) {
fread(&epsilon_read[i][j],sizeof(double),1,fp);
fread(&sigma_read[i][j],sizeof(double),1,fp);
fread(&cut_lj_read[i][j],sizeof(double),1,fp);
}
MPI_Bcast(&epsilon_read[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&sigma_read[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&cut_lj_read[i][j],1,MPI_DOUBLE,0,world);
}
}
}

2
src/KOKKOS/pair_coul_debye_kokkos.cpp
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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;
}
}

4
src/KSPACE/pair_lj_long_tip4p_long.cpp
View File

@ -1439,8 +1439,8 @@ 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++)
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/MC/pair_dsmc.cpp
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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;
}

10
src/USER-DRUDE/pair_lj_cut_thole_long.cpp
View File

@ -295,11 +295,11 @@ 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++)
if (setflag[i][j]) {
thole[i][j] = thole_global;
cut_lj[i][j] = cut_lj_global;
}
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) {
thole[i][j] = thole_global;
cut_lj[i][j] = cut_lj_global;
}
}
}

10
src/USER-DRUDE/pair_thole.cpp
View File

@ -199,11 +199,11 @@ 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++)
if (setflag[i][j]) {
thole[i][j] = thole_global;
cut[i][j] = cut_global;
}
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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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;
}
}