diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp index 8fa2b86069..a85b42f6f2 100644 --- a/src/REAX/pair_reax.cpp +++ b/src/REAX/pair_reax.cpp @@ -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]); - } - } -}