forked from lijiext/lammps
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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@ -1062,66 +1062,3 @@ double PairREAX::memory_usage()
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bytes += matmax * sizeof(double);
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return bytes;
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}
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/* ----------------------------------------------------------------------
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print out the itemized energies to the log file
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this is not currently called, but should
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be made available to the user in some way
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------------------------------------------------------------------------- */
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void PairREAX::output_itemized_energy(double energy_charge_equilibration)
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{
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double etmp[14],etmp2[14];
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etmp[0] = FORTRAN(cbkenergies, CBKENERGIES).eb;
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etmp[1] = FORTRAN(cbkenergies, CBKENERGIES).ea;
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etmp[2] = FORTRAN(cbkenergies, CBKENERGIES).elp;
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etmp[3] = FORTRAN(cbkenergies, CBKENERGIES).emol;
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etmp[4] = FORTRAN(cbkenergies, CBKENERGIES).ev;
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etmp[5] = FORTRAN(cbkenergies, CBKENERGIES).epen;
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etmp[6] = FORTRAN(cbkenergies, CBKENERGIES).ecoa;
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etmp[7] = FORTRAN(cbkenergies, CBKENERGIES).ehb;
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etmp[8] = FORTRAN(cbkenergies, CBKENERGIES).et;
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etmp[9] = FORTRAN(cbkenergies, CBKENERGIES).eco;
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etmp[10] = FORTRAN(cbkenergies, CBKENERGIES).ew;
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etmp[11] = FORTRAN(cbkenergies, CBKENERGIES).ep;
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etmp[12] = FORTRAN(cbkenergies, CBKENERGIES).efi;
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etmp[13] = energy_charge_equilibration;
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MPI_Allreduce(etmp,etmp2,14,MPI_DOUBLE,MPI_SUM,world);
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if (comm->me == 0) {
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if (screen) {
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fprintf(screen,"eb = %g \n",etmp2[0]);
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fprintf(screen,"ea = %g \n",etmp2[1]);
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fprintf(screen,"elp = %g \n",etmp2[2]);
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fprintf(screen,"emol = %g \n",etmp2[3]);
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fprintf(screen,"ev = %g \n",etmp2[4]);
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fprintf(screen,"epen = %g \n",etmp2[5]);
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fprintf(screen,"ecoa = %g \n",etmp2[6]);
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fprintf(screen,"ehb = %g \n",etmp2[7]);
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fprintf(screen,"et = %g \n",etmp2[8]);
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fprintf(screen,"eco = %g \n",etmp2[9]);
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fprintf(screen,"ew = %g \n",etmp2[10]);
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fprintf(screen,"ep = %g \n",etmp2[11]);
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fprintf(screen,"efi = %g \n",etmp2[12]);
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fprintf(screen,"eqeq = %g \n",etmp2[13]);
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}
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if (logfile) {
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fprintf(logfile,"eb = %g \n",etmp2[0]);
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fprintf(logfile,"ea = %g \n",etmp2[1]);
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fprintf(logfile,"elp = %g \n",etmp2[2]);
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fprintf(logfile,"emol = %g \n",etmp2[3]);
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fprintf(logfile,"ev = %g \n",etmp2[4]);
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fprintf(logfile,"epen = %g \n",etmp2[5]);
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fprintf(logfile,"ecoa = %g \n",etmp2[6]);
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fprintf(logfile,"ehb = %g \n",etmp2[7]);
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fprintf(logfile,"et = %g \n",etmp2[8]);
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fprintf(logfile,"eco = %g \n",etmp2[9]);
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fprintf(logfile,"ew = %g \n",etmp2[10]);
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fprintf(logfile,"ep = %g \n",etmp2[11]);
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fprintf(logfile,"efi = %g \n",etmp2[12]);
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fprintf(logfile,"eqeq = %g \n",etmp2[13]);
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}
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}
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}
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