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Removing itemized energy, added pvector support 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5080 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2010-10-19 19:21:30 +00:00
parent f2b5156d74
commit 20068abc99
1 changed files with 0 additions and 63 deletions
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63
src/REAX/pair_reax.cpp
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@ -1062,66 +1062,3 @@ double PairREAX::memory_usage()
bytes += matmax * sizeof(double);
return bytes;
}
/* ----------------------------------------------------------------------
print out the itemized energies to the log file
this is not currently called, but should
be made available to the user in some way
------------------------------------------------------------------------- */
void PairREAX::output_itemized_energy(double energy_charge_equilibration)
{
double etmp[14],etmp2[14];
etmp[0] = FORTRAN(cbkenergies, CBKENERGIES).eb;
etmp[1] = FORTRAN(cbkenergies, CBKENERGIES).ea;
etmp[2] = FORTRAN(cbkenergies, CBKENERGIES).elp;
etmp[3] = FORTRAN(cbkenergies, CBKENERGIES).emol;
etmp[4] = FORTRAN(cbkenergies, CBKENERGIES).ev;
etmp[5] = FORTRAN(cbkenergies, CBKENERGIES).epen;
etmp[6] = FORTRAN(cbkenergies, CBKENERGIES).ecoa;
etmp[7] = FORTRAN(cbkenergies, CBKENERGIES).ehb;
etmp[8] = FORTRAN(cbkenergies, CBKENERGIES).et;
etmp[9] = FORTRAN(cbkenergies, CBKENERGIES).eco;
etmp[10] = FORTRAN(cbkenergies, CBKENERGIES).ew;
etmp[11] = FORTRAN(cbkenergies, CBKENERGIES).ep;
etmp[12] = FORTRAN(cbkenergies, CBKENERGIES).efi;
etmp[13] = energy_charge_equilibration;
MPI_Allreduce(etmp,etmp2,14,MPI_DOUBLE,MPI_SUM,world);
if (comm->me == 0) {
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,"ev = %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,"ev = %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]);
}
}
}