Removed output_itemized_energy(), added compute pair support (a70605cc) · Commits · 郑智淋 / lammps

src/MAKE/Makefile.mac_mpi

+3 −3

Original line number	Diff line number	Diff line
		# mac_mpi = Apple PowerBook G4 laptop, mpic++, gfortran, fink LAM/MPI, fink FFTW 2.1.5
		# mac_mpi = Apple PowerBook G4 laptop, ccache mpic++, gfortran, fink LAM/MPI, fink FFTW 2.1.5

		SHELL = /bin/sh

		@@ -7,10 +7,10 @@ SHELL = /bin/sh
		# generally no need to edit this section
		# unless additional compiler/linker flags or libraries needed for your machine

		CC = mpic++
		CC = ccache ${MPI_GCC4_PATH}/mpic++
		CCFLAGS = -O -MMD -MG
		DEPFLAGS = -M
		LINK = mpic++
		LINK = ccache ${MPI_GCC4_PATH}/mpic++
		LINKFLAGS = -O
		LIB =
		ARCHIVE = ar

src/MAKE/Makefile.serial

+5 −4

Original line number	Diff line number	Diff line
		@@ -7,11 +7,11 @@ SHELL = /bin/sh
		# generally no need to edit this section
		# unless additional compiler/linker flags or libraries needed for your machine

		CC = g++4
		CCFLAGS = -O
		CC = ccache g++-4
		CCFLAGS = -v -O
		DEPFLAGS = -M
		LINK = g++4
		LINKFLAGS = -O
		LINK = ccache g++-4
		LINKFLAGS = -v -O
		LIB =
		ARCHIVE = ar
		ARFLAGS = -rc
		@@ -34,6 +34,7 @@ MPI_INC = -I../STUBS
		MPI_PATH =
		MPI_LIB = ../STUBS/libmpi.a


		# FFT library, can be -DFFT_NONE if not using PPPM from kspace package
		# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
		# PATH = path for FFT library

src/Makefile

+1 −1

Original line number	Diff line number	Diff line
		@@ -18,7 +18,7 @@ PACKAGE = asphere class2 colloid dipole dsmc gpu granular \
		shock srd xtc

		PACKUSER = user-ackland user-atc user-cd-eam user-cg-cmm user-eff \
		user-ewaldn user-imd user-smd
		user-ewaldn user-imd user-quip user-smd

		PACKALL = $(PACKAGE) $(PACKUSER)

src/REAX/pair_reax.cpp

+24 −1

Original line number	Diff line number	Diff line
		@@ -51,6 +51,9 @@ PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp)
		one_coeff = 1;
		no_virial_compute = 1;

		nextra = 14;
		pvector = new double[nextra];

		cutmax = 0.0;
		hbcut = 6.0;
		ihbnew = 1;
		@@ -85,6 +88,8 @@ PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp)

		PairREAX::~PairREAX()
		{
		delete [] pvector;

		if (allocated) {
		memory->destroy_2d_int_array(setflag);
		memory->destroy_2d_double_array(cutsq);
		@@ -183,7 +188,6 @@ void PairREAX::compute(int eflag, int vflag)
		// compute_charge already contributed to eatom

		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;
		@@ -202,6 +206,25 @@ void PairREAX::compute(int eflag, int vflag)

		eng_vdwl += evdwl;
		eng_coul += ecoul;

		// Store the different parts of the energy
		// in a list for output by compute pair command

		pvector[0] = FORTRAN(cbkenergies, CBKENERGIES).eb;
		pvector[1] = FORTRAN(cbkenergies, CBKENERGIES).ea;
		pvector[2] = FORTRAN(cbkenergies, CBKENERGIES).elp;
		pvector[3] = FORTRAN(cbkenergies, CBKENERGIES).emol;
		pvector[4] = FORTRAN(cbkenergies, CBKENERGIES).ev;
		pvector[5] = FORTRAN(cbkenergies, CBKENERGIES).epen;
		pvector[6] = FORTRAN(cbkenergies, CBKENERGIES).ecoa;
		pvector[7] = FORTRAN(cbkenergies, CBKENERGIES).ehb;
		pvector[8] = FORTRAN(cbkenergies, CBKENERGIES).et;
		pvector[9] = FORTRAN(cbkenergies, CBKENERGIES).eco;
		pvector[10] = FORTRAN(cbkenergies, CBKENERGIES).ew;
		pvector[11] = FORTRAN(cbkenergies, CBKENERGIES).ep;
		pvector[12] = FORTRAN(cbkenergies, CBKENERGIES).efi;
		pvector[13] = energy_charge_equilibration;

		}

		if (eflag && eflag_atom) {

src/REAX/pair_reax.h

+0 −1

Original line number	Diff line number	Diff line
		@@ -88,7 +88,6 @@ 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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