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Tweaked handling of eflag and vflag

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4608 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2010-08-27 22:39:47 +00:00
parent 7dad180e69
commit 95bbf0e1be
1 changed files with 37 additions and 32 deletions
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69
src/REAX/pair_reax.cpp
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@ -181,7 +181,8 @@ void PairREAX::compute(int eflag, int vflag)
// extract global and per-atom energy from ReaxFF Fortran
// compute_charge already contributed to eatom
if (eflag_global) {
if (eflag && eflag_global) {
// output_itemized_energy(energy_charge_equilibration);
evdwl += FORTRAN(cbkenergies, CBKENERGIES).eb;
evdwl += FORTRAN(cbkenergies, CBKENERGIES).ea;
evdwl += FORTRAN(cbkenergies, CBKENERGIES).elp;
@ -202,7 +203,7 @@ void PairREAX::compute(int eflag, int vflag)
eng_coul += ecoul;
}
if (eflag_atom) {
if (eflag && eflag_atom) {
int ntotal = atom->nlocal + atom->nghost;
for (i = 0; i < ntotal; i++)
eatom[i] += FORTRAN(cbkd,CBKD).estrain[i];
@ -210,7 +211,7 @@ void PairREAX::compute(int eflag, int vflag)
// extract global and per-atom virial from ReaxFF Fortran
if (vflag_global) {
if (vflag && vflag_global) {
virial[0] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[0];
virial[1] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[1];
virial[2] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[2];
@ -219,7 +220,7 @@ void PairREAX::compute(int eflag, int vflag)
virial[5] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[5];
}
if (vflag_atom) {
if (vflag && vflag_atom) {
int ntotal = atom->nlocal + atom->nghost;
j = 0;
for (i = 0; i < ntotal; i++) {
@ -1064,33 +1065,37 @@ void PairREAX::output_itemized_energy(double energy_charge_equilibration)
MPI_Allreduce(etmp,etmp2,14,MPI_DOUBLE,MPI_SUM,world);
if (comm->me == 0) {
fprintf(screen,"eb = %g \n",etmp2[0]);
fprintf(screen,"ea = %g \n",etmp2[1]);
fprintf(screen,"elp = %g \n",etmp2[2]);
fprintf(screen,"emol = %g \n",etmp2[3]);
fprintf(screen,"ecoa = %g \n",etmp2[4]);
fprintf(screen,"epen = %g \n",etmp2[5]);
fprintf(screen,"ecoa = %g \n",etmp2[6]);
fprintf(screen,"ehb = %g \n",etmp2[7]);
fprintf(screen,"et = %g \n",etmp2[8]);
fprintf(screen,"eco = %g \n",etmp2[9]);
fprintf(screen,"ew = %g \n",etmp2[10]);
fprintf(screen,"ep = %g \n",etmp2[11]);
fprintf(screen,"efi = %g \n",etmp2[12]);
fprintf(screen,"eqeq = %g \n",etmp2[13]);
fprintf(logfile,"eb = %g \n",etmp2[0]);
fprintf(logfile,"ea = %g \n",etmp2[1]);
fprintf(logfile,"elp = %g \n",etmp2[2]);
fprintf(logfile,"emol = %g \n",etmp2[3]);
fprintf(logfile,"ecoa = %g \n",etmp2[4]);
fprintf(logfile,"epen = %g \n",etmp2[5]);
fprintf(logfile,"ecoa = %g \n",etmp2[6]);
fprintf(logfile,"ehb = %g \n",etmp2[7]);
fprintf(logfile,"et = %g \n",etmp2[8]);
fprintf(logfile,"eco = %g \n",etmp2[9]);
fprintf(logfile,"ew = %g \n",etmp2[10]);
fprintf(logfile,"ep = %g \n",etmp2[11]);
fprintf(logfile,"efi = %g \n",etmp2[12]);
fprintf(logfile,"eqeq = %g \n",etmp2[13]);
if (screen) {
fprintf(screen,"eb = %g \n",etmp2[0]);
fprintf(screen,"ea = %g \n",etmp2[1]);
fprintf(screen,"elp = %g \n",etmp2[2]);
fprintf(screen,"emol = %g \n",etmp2[3]);
fprintf(screen,"ecoa = %g \n",etmp2[4]);
fprintf(screen,"epen = %g \n",etmp2[5]);
fprintf(screen,"ecoa = %g \n",etmp2[6]);
fprintf(screen,"ehb = %g \n",etmp2[7]);
fprintf(screen,"et = %g \n",etmp2[8]);
fprintf(screen,"eco = %g \n",etmp2[9]);
fprintf(screen,"ew = %g \n",etmp2[10]);
fprintf(screen,"ep = %g \n",etmp2[11]);
fprintf(screen,"efi = %g \n",etmp2[12]);
fprintf(screen,"eqeq = %g \n",etmp2[13]);
}
if (logfile) {
fprintf(logfile,"eb = %g \n",etmp2[0]);
fprintf(logfile,"ea = %g \n",etmp2[1]);
fprintf(logfile,"elp = %g \n",etmp2[2]);
fprintf(logfile,"emol = %g \n",etmp2[3]);
fprintf(logfile,"ecoa = %g \n",etmp2[4]);
fprintf(logfile,"epen = %g \n",etmp2[5]);
fprintf(logfile,"ecoa = %g \n",etmp2[6]);
fprintf(logfile,"ehb = %g \n",etmp2[7]);
fprintf(logfile,"et = %g \n",etmp2[8]);
fprintf(logfile,"eco = %g \n",etmp2[9]);
fprintf(logfile,"ew = %g \n",etmp2[10]);
fprintf(logfile,"ep = %g \n",etmp2[11]);
fprintf(logfile,"efi = %g \n",etmp2[12]);
fprintf(logfile,"eqeq = %g \n",etmp2[13]);
}
}
}