Added output for itemized ReaxFF energies (97d9c3dc) · Commits · 郑智淋 / lammps

src/REAX/pair_reax.cpp

+59 −0

Original line number	Diff line number	Diff line
		@@ -1030,3 +1030,62 @@ 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) {
		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]);
		}
		}

src/REAX/pair_reax.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -82,6 +82,7 @@ class PairREAX : public Pair {
		int[], double[], double[]);
		void charge_reax(const int &, const int &, double[],
		double[], int[], int[], double[]);
		void output_itemized_energy(double);
		};

		}

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