From 9507a786f013709b8fc4600198c8dbdda25da94c Mon Sep 17 00:00:00 2001
From: Tim Mattox <timothy.mattox@engilitycorp.com>
Date: Thu, 6 Oct 2016 16:01:32 -0400
Subject: [PATCH] USER-DPD: whitespace and indentation fixes
---
src/USER-DPD/fix_dpd_energy.cpp | 6 +-
src/USER-DPD/pair_dpd_fdt.cpp | 231 +++++++++---------
src/USER-DPD/pair_dpd_fdt_energy.cpp | 342 ++++++++++++++-------------
3 files changed, 291 insertions(+), 288 deletions(-)
diff --git a/src/USER-DPD/fix_dpd_energy.cpp b/src/USER-DPD/fix_dpd_energy.cpp
index df01b12ff8..e6b7a9e83e 100644
--- a/src/USER-DPD/fix_dpd_energy.cpp
+++ b/src/USER-DPD/fix_dpd_energy.cpp
@@ -34,10 +34,10 @@ FixDPDenergy::FixDPDenergy(LAMMPS *lmp, int narg, char **arg) :
pairDPDE = NULL;
pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1);
-
- if(pairDPDE == NULL)
+
+ if (pairDPDE == NULL)
error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix dpd/energy");
- if(!(atom->dpd_flag))
+ if (!(atom->dpd_flag))
error->all(FLERR,"Must use atom_style dpd/fdt/energy with fix dpd/energy");
}
diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp
index 0660cc4b64..d151b77c85 100644
--- a/src/USER-DPD/pair_dpd_fdt.cpp
+++ b/src/USER-DPD/pair_dpd_fdt.cpp
@@ -93,129 +93,130 @@ void PairDPDfdt::compute(int eflag, int vflag)
// loop over neighbors of my atoms
- if(splitFDT_flag){
- for (ii = 0; ii < inum; ii++) {
- i = ilist[ii];
- xtmp = x[i][0];
- ytmp = x[i][1];
- ztmp = x[i][2];
- itype = type[i];
- jlist = firstneigh[i];
- jnum = numneigh[i];
-
- for (jj = 0; jj < jnum; jj++) {
- j = jlist[jj];
- factor_dpd = special_lj[sbmask(j)];
- j &= NEIGHMASK;
-
- delx = xtmp - x[j][0];
- dely = ytmp - x[j][1];
- delz = ztmp - x[j][2];
- rsq = delx*delx + dely*dely + delz*delz;
- jtype = type[j];
-
- if (rsq < cutsq[itype][jtype]) {
- r = sqrt(rsq);
- if (r < EPSILON) continue; // r can be 0.0 in DPD systems
- rinv = 1.0/r;
- wr = 1.0 - r/cut[itype][jtype];
- wd = wr*wr;
-
- // conservative force = a0 * wr
- fpair = a0[itype][jtype]*wr;
- fpair *= factor_dpd*rinv;
-
- f[i][0] += delx*fpair;
- f[i][1] += dely*fpair;
- f[i][2] += delz*fpair;
- if (newton_pair || j < nlocal) {
- f[j][0] -= delx*fpair;
- f[j][1] -= dely*fpair;
- f[j][2] -= delz*fpair;
+ if (splitFDT_flag) {
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ itype = type[i];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ factor_dpd = special_lj[sbmask(j)];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ jtype = type[j];
+
+ if (rsq < cutsq[itype][jtype]) {
+ r = sqrt(rsq);
+ if (r < EPSILON) continue; // r can be 0.0 in DPD systems
+ rinv = 1.0/r;
+ wr = 1.0 - r/cut[itype][jtype];
+ wd = wr*wr;
+
+ // conservative force = a0 * wr
+ fpair = a0[itype][jtype]*wr;
+ fpair *= factor_dpd*rinv;
+
+ f[i][0] += delx*fpair;
+ f[i][1] += dely*fpair;
+ f[i][2] += delz*fpair;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= delx*fpair;
+ f[j][1] -= dely*fpair;
+ f[j][2] -= delz*fpair;
+ }
+
+ if (eflag) {
+ // unshifted eng of conservative term:
+ // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
+ // eng shifted to 0.0 at cutoff
+ evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd;
+ evdwl *= factor_dpd;
+ }
+
+ if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ evdwl,0.0,fpair,delx,dely,delz);
}
-
- if (eflag) {
- // unshifted eng of conservative term:
- // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
- // eng shifted to 0.0 at cutoff
- evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd;
- evdwl *= factor_dpd;
- }
-
- if (evflag) ev_tally(i,j,nlocal,newton_pair,
- evdwl,0.0,fpair,delx,dely,delz);
}
}
- }
} else {
- for (ii = 0; ii < inum; ii++) {
- i = ilist[ii];
- xtmp = x[i][0];
- ytmp = x[i][1];
- ztmp = x[i][2];
- vxtmp = v[i][0];
- vytmp = v[i][1];
- vztmp = v[i][2];
- itype = type[i];
- jlist = firstneigh[i];
- jnum = numneigh[i];
-
- for (jj = 0; jj < jnum; jj++) {
- j = jlist[jj];
- factor_dpd = special_lj[sbmask(j)];
- j &= NEIGHMASK;
-
- delx = xtmp - x[j][0];
- dely = ytmp - x[j][1];
- delz = ztmp - x[j][2];
- rsq = delx*delx + dely*dely + delz*delz;
- jtype = type[j];
-
- if (rsq < cutsq[itype][jtype]) {
- r = sqrt(rsq);
- if (r < EPSILON) continue; // r can be 0.0 in DPD systems
- rinv = 1.0/r;
- delvx = vxtmp - v[j][0];
- delvy = vytmp - v[j][1];
- delvz = vztmp - v[j][2];
- dot = delx*delvx + dely*delvy + delz*delvz;
- wr = 1.0 - r/cut[itype][jtype];
- wd = wr*wr;
- randnum = random->gaussian();
- gamma_ij = sigma[itype][jtype]*sigma[itype][jtype]/(2.0*force->boltz*temperature);
-
- // conservative force = a0 * wd
- // drag force = -gamma * wd^2 * (delx dot delv) / r
- // random force = sigma * wd * rnd * dtinvsqrt;
-
- fpair = a0[itype][jtype]*wr;
- fpair -= gamma_ij*wd*dot*rinv;
- fpair += sigma[itype][jtype]*wr*randnum*dtinvsqrt;
- fpair *= factor_dpd*rinv;
-
- f[i][0] += delx*fpair;
- f[i][1] += dely*fpair;
- f[i][2] += delz*fpair;
- if (newton_pair || j < nlocal) {
- f[j][0] -= delx*fpair;
- f[j][1] -= dely*fpair;
- f[j][2] -= delz*fpair;
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ vxtmp = v[i][0];
+ vytmp = v[i][1];
+ vztmp = v[i][2];
+ itype = type[i];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ factor_dpd = special_lj[sbmask(j)];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ jtype = type[j];
+
+ if (rsq < cutsq[itype][jtype]) {
+ r = sqrt(rsq);
+ if (r < EPSILON) continue; // r can be 0.0 in DPD systems
+ rinv = 1.0/r;
+ delvx = vxtmp - v[j][0];
+ delvy = vytmp - v[j][1];
+ delvz = vztmp - v[j][2];
+ dot = delx*delvx + dely*delvy + delz*delvz;
+ wr = 1.0 - r/cut[itype][jtype];
+ wd = wr*wr;
+ randnum = random->gaussian();
+ gamma_ij = sigma[itype][jtype]*sigma[itype][jtype]
+ / (2.0*force->boltz*temperature);
+
+ // conservative force = a0 * wd
+ // drag force = -gamma * wd^2 * (delx dot delv) / r
+ // random force = sigma * wd * rnd * dtinvsqrt;
+
+ fpair = a0[itype][jtype]*wr;
+ fpair -= gamma_ij*wd*dot*rinv;
+ fpair += sigma[itype][jtype]*wr*randnum*dtinvsqrt;
+ fpair *= factor_dpd*rinv;
+
+ f[i][0] += delx*fpair;
+ f[i][1] += dely*fpair;
+ f[i][2] += delz*fpair;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= delx*fpair;
+ f[j][1] -= dely*fpair;
+ f[j][2] -= delz*fpair;
+ }
+
+ if (eflag) {
+ // unshifted eng of conservative term:
+ // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
+ // eng shifted to 0.0 at cutoff
+ evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd;
+ evdwl *= factor_dpd;
+ }
+
+ if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ evdwl,0.0,fpair,delx,dely,delz);
}
-
- if (eflag) {
- // unshifted eng of conservative term:
- // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
- // eng shifted to 0.0 at cutoff
- evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd;
- evdwl *= factor_dpd;
- }
-
- if (evflag) ev_tally(i,j,nlocal,newton_pair,
- evdwl,0.0,fpair,delx,dely,delz);
}
}
}
- }
if (vflag_fdotr) virial_fdotr_compute();
}
diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp
index 544eee4367..902ca00525 100644
--- a/src/USER-DPD/pair_dpd_fdt_energy.cpp
+++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp
@@ -59,7 +59,7 @@ PairDPDfdtEnergy::~PairDPDfdtEnergy()
memory->destroy(a0);
memory->destroy(sigma);
memory->destroy(kappa);
- if(!splitFDT_flag){
+ if (!splitFDT_flag) {
memory->destroy(duCond);
memory->destroy(duMech);
}
@@ -108,187 +108,189 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag)
// loop over neighbors of my atoms
- if(splitFDT_flag){
- for (ii = 0; ii < inum; ii++) {
- i = ilist[ii];
- xtmp = x[i][0];
- ytmp = x[i][1];
- ztmp = x[i][2];
- itype = type[i];
- jlist = firstneigh[i];
- jnum = numneigh[i];
-
- for (jj = 0; jj < jnum; jj++) {
- j = jlist[jj];
- factor_dpd = special_lj[sbmask(j)];
- j &= NEIGHMASK;
-
- delx = xtmp - x[j][0];
- dely = ytmp - x[j][1];
- delz = ztmp - x[j][2];
- rsq = delx*delx + dely*dely + delz*delz;
- jtype = type[j];
-
- if (rsq < cutsq[itype][jtype]) {
- r = sqrt(rsq);
- if (r < EPSILON) continue; // r can be 0.0 in DPD systems
- rinv = 1.0/r;
- wr = 1.0 - r/cut[itype][jtype];
- wd = wr*wr;
-
- // conservative force = a0 * wr
- fpair = a0[itype][jtype]*wr;
- fpair *= factor_dpd*rinv;
-
- f[i][0] += delx*fpair;
- f[i][1] += dely*fpair;
- f[i][2] += delz*fpair;
- if (newton_pair || j < nlocal) {
- f[j][0] -= delx*fpair;
- f[j][1] -= dely*fpair;
- f[j][2] -= delz*fpair;
+ if (splitFDT_flag) {
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ itype = type[i];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ factor_dpd = special_lj[sbmask(j)];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ jtype = type[j];
+
+ if (rsq < cutsq[itype][jtype]) {
+ r = sqrt(rsq);
+ if (r < EPSILON) continue; // r can be 0.0 in DPD systems
+ rinv = 1.0/r;
+ wr = 1.0 - r/cut[itype][jtype];
+ wd = wr*wr;
+
+ // conservative force = a0 * wr
+ fpair = a0[itype][jtype]*wr;
+ fpair *= factor_dpd*rinv;
+
+ f[i][0] += delx*fpair;
+ f[i][1] += dely*fpair;
+ f[i][2] += delz*fpair;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= delx*fpair;
+ f[j][1] -= dely*fpair;
+ f[j][2] -= delz*fpair;
+ }
+
+ if (eflag) {
+ // unshifted eng of conservative term:
+ // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
+ // eng shifted to 0.0 at cutoff
+ evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd;
+ evdwl *= factor_dpd;
+ }
+
+ if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ evdwl,0.0,fpair,delx,dely,delz);
}
-
- if (eflag) {
- // unshifted eng of conservative term:
- // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
- // eng shifted to 0.0 at cutoff
- evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd;
- evdwl *= factor_dpd;
- }
-
- if (evflag) ev_tally(i,j,nlocal,newton_pair,
- evdwl,0.0,fpair,delx,dely,delz);
}
}
- }
} else {
- // Allocate memory for duCond and duMech
- if (allocated) {
- memory->destroy(duCond);
- memory->destroy(duMech);
- }
- memory->create(duCond,nlocal+nghost,"pair:duCond");
- memory->create(duMech,nlocal+nghost,"pair:duMech");
- for (int ii = 0; ii < nlocal+nghost; ii++) {
- duCond[ii] = double(0.0);
- duMech[ii] = double(0.0);
- }
+ // Allocate memory for duCond and duMech
+ if (allocated) {
+ memory->destroy(duCond);
+ memory->destroy(duMech);
+ }
+ memory->create(duCond,nlocal+nghost,"pair:duCond");
+ memory->create(duMech,nlocal+nghost,"pair:duMech");
+ for (int ii = 0; ii < nlocal+nghost; ii++) {
+ duCond[ii] = 0.0;
+ duMech[ii] = 0.0;
+ }
- // loop over neighbors of my atoms
- for (int ii = 0; ii < inum; ii++) {
- i = ilist[ii];
- xtmp = x[i][0];
- ytmp = x[i][1];
- ztmp = x[i][2];
- vxtmp = v[i][0];
- vytmp = v[i][1];
- vztmp = v[i][2];
- itype = type[i];
- jlist = firstneigh[i];
- jnum = numneigh[i];
-
- for (jj = 0; jj < jnum; jj++) {
- j = jlist[jj];
- factor_dpd = special_lj[sbmask(j)];
- j &= NEIGHMASK;
-
- delx = xtmp - x[j][0];
- dely = ytmp - x[j][1];
- delz = ztmp - x[j][2];
- rsq = delx*delx + dely*dely + delz*delz;
- jtype = type[j];
-
- if (rsq < cutsq[itype][jtype]) {
- r = sqrt(rsq);
- if (r < EPSILON) continue; // r can be 0.0 in DPD systems
- rinv = 1.0/r;
- wr = 1.0 - r/cut[itype][jtype];
- wd = wr*wr;
-
- delvx = vxtmp - v[j][0];
- delvy = vytmp - v[j][1];
- delvz = vztmp - v[j][2];
- dot = delx*delvx + dely*delvy + delz*delvz;
- randnum = random->gaussian();
-
- // Compute the current temperature
- theta_ij = double(0.5)*(double(1.0)/dpdTheta[i] + double(1.0)/dpdTheta[j]);
- theta_ij = double(1.0)/theta_ij;
+ // loop over neighbors of my atoms
+ for (int ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ vxtmp = v[i][0];
+ vytmp = v[i][1];
+ vztmp = v[i][2];
+ itype = type[i];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ factor_dpd = special_lj[sbmask(j)];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ jtype = type[j];
+
+ if (rsq < cutsq[itype][jtype]) {
+ r = sqrt(rsq);
+ if (r < EPSILON) continue; // r can be 0.0 in DPD systems
+ rinv = 1.0/r;
+ wr = 1.0 - r/cut[itype][jtype];
+ wd = wr*wr;
+
+ delvx = vxtmp - v[j][0];
+ delvy = vytmp - v[j][1];
+ delvz = vztmp - v[j][2];
+ dot = delx*delvx + dely*delvy + delz*delvz;
+ randnum = random->gaussian();
+
+ // Compute the current temperature
+ theta_ij = 0.5*(1.0/dpdTheta[i] + 1.0/dpdTheta[j]);
+ theta_ij = 1.0/theta_ij;
- gamma_ij = sigma[itype][jtype]*sigma[itype][jtype]/(2.0*force->boltz*theta_ij);
-
- // conservative force = a0 * wr
- // drag force = -gamma * wr^2 * (delx dot delv) / r
- // random force = sigma * wr * rnd * dtinvsqrt;
-
- fpair = a0[itype][jtype]*wr;
- fpair -= gamma_ij*wd*dot*rinv;
- fpair += sigma[itype][jtype]*wr*randnum*dtinvsqrt;
- fpair *= factor_dpd*rinv;
-
- f[i][0] += delx*fpair;
- f[i][1] += dely*fpair;
- f[i][2] += delz*fpair;
- if (newton_pair || j < nlocal) {
- f[j][0] -= delx*fpair;
- f[j][1] -= dely*fpair;
- f[j][2] -= delz*fpair;
- }
-
- if (rmass) {
- mass_i = rmass[i];
- mass_j = rmass[j];
- } else {
- mass_i = mass[itype];
- mass_j = mass[jtype];
- }
- massinv_i = double(1.0) / mass_i;
- massinv_j = double(1.0) / mass_j;
-
- // Compute the mechanical and conductive energy, uMech and uCond
- mu_ij = massinv_i + massinv_j;
- mu_ij *= force->ftm2v;
-
- uTmp = gamma_ij*wd*rinv*rinv*dot*dot - double(0.5)*sigma[itype][jtype]*sigma[itype][jtype]*mu_ij*wd;
- uTmp -= sigma[itype][jtype]*wr*rinv*dot*randnum*dtinvsqrt;
- uTmp *= double(0.5);
-
- duMech[i] += uTmp;
- if (newton_pair || j < nlocal) {
- duMech[j] += uTmp;
- }
+ gamma_ij = sigma[itype][jtype]*sigma[itype][jtype]
+ / (2.0*force->boltz*theta_ij);
+
+ // conservative force = a0 * wr
+ // drag force = -gamma * wr^2 * (delx dot delv) / r
+ // random force = sigma * wr * rnd * dtinvsqrt;
+
+ fpair = a0[itype][jtype]*wr;
+ fpair -= gamma_ij*wd*dot*rinv;
+ fpair += sigma[itype][jtype]*wr*randnum*dtinvsqrt;
+ fpair *= factor_dpd*rinv;
+
+ f[i][0] += delx*fpair;
+ f[i][1] += dely*fpair;
+ f[i][2] += delz*fpair;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= delx*fpair;
+ f[j][1] -= dely*fpair;
+ f[j][2] -= delz*fpair;
+ }
+
+ if (rmass) {
+ mass_i = rmass[i];
+ mass_j = rmass[j];
+ } else {
+ mass_i = mass[itype];
+ mass_j = mass[jtype];
+ }
+ massinv_i = 1.0 / mass_i;
+ massinv_j = 1.0 / mass_j;
+
+ // Compute the mechanical and conductive energy, uMech and uCond
+ mu_ij = massinv_i + massinv_j;
+ mu_ij *= force->ftm2v;
+
+ uTmp = gamma_ij*wd*rinv*rinv*dot*dot
+ - 0.5*sigma[itype][jtype]*sigma[itype][jtype]*mu_ij*wd;
+ uTmp -= sigma[itype][jtype]*wr*rinv*dot*randnum*dtinvsqrt;
+ uTmp *= 0.5;
+
+ duMech[i] += uTmp;
+ if (newton_pair || j < nlocal) {
+ duMech[j] += uTmp;
+ }
- // Compute uCond
- randnum = random->gaussian();
- kappa_ij = kappa[itype][jtype];
- alpha_ij = sqrt(2.0*force->boltz*kappa_ij);
- randPair = alpha_ij*wr*randnum*dtinvsqrt;
-
- uTmp = kappa_ij*(double(1.0)/dpdTheta[i] - double(1.0)/dpdTheta[j])*wd;
- uTmp += randPair;
+ // Compute uCond
+ randnum = random->gaussian();
+ kappa_ij = kappa[itype][jtype];
+ alpha_ij = sqrt(2.0*force->boltz*kappa_ij);
+ randPair = alpha_ij*wr*randnum*dtinvsqrt;
+
+ uTmp = kappa_ij*(1.0/dpdTheta[i] - 1.0/dpdTheta[j])*wd;
+ uTmp += randPair;
- duCond[i] += uTmp;
- if (newton_pair || j < nlocal) {
- duCond[j] -= uTmp;
- }
+ duCond[i] += uTmp;
+ if (newton_pair || j < nlocal) {
+ duCond[j] -= uTmp;
+ }
- if (eflag) {
- // unshifted eng of conservative term:
- // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
- // eng shifted to 0.0 at cutoff
- evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd;
- evdwl *= factor_dpd;
+ if (eflag) {
+ // unshifted eng of conservative term:
+ // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
+ // eng shifted to 0.0 at cutoff
+ evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd;
+ evdwl *= factor_dpd;
+ }
+
+ if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ evdwl,0.0,fpair,delx,dely,delz);
}
-
- if (evflag) ev_tally(i,j,nlocal,newton_pair,
- evdwl,0.0,fpair,delx,dely,delz);
}
}
- }
- // Communicate the ghost delta energies to the locally owned atoms
- comm->reverse_comm_pair(this);
+ // Communicate the ghost delta energies to the locally owned atoms
+ comm->reverse_comm_pair(this);
}
if (vflag_fdotr) virial_fdotr_compute();
@@ -316,7 +318,7 @@ void PairDPDfdtEnergy::allocate()
memory->create(a0,n+1,n+1,"pair:a0");
memory->create(sigma,n+1,n+1,"pair:sigma");
memory->create(kappa,n+1,n+1,"pair:kappa");
- if(!splitFDT_flag){
+ if (!splitFDT_flag) {
memory->create(duCond,nlocal+nghost+1,"pair:duCond");
memory->create(duMech,nlocal+nghost+1,"pair:duMech");
}
--
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