Modified pair_styles reax and reax/c (91746a0a) · Commits · 郑智淋 / lammps

src/REAX/pair_reax.cpp

+5 −5

Original line number	Diff line number	Diff line
		@@ -124,7 +124,7 @@ void PairREAX::compute(int eflag, int vflag)

		evdwl = ecoul = 0.0;
		if (eflag \|\| vflag) ev_setup(eflag,vflag);
		else evflag = vflag_fdotr = 0;
		else evflag = vflag_fdotr = eflag_global = vflag_global = 0;

		if (vflag_global) FORTRAN(cbkvirial, CBKVIRIAL).Lvirial = 1;
		else FORTRAN(cbkvirial, CBKVIRIAL).Lvirial = 0;
		@@ -187,7 +187,7 @@ void PairREAX::compute(int eflag, int vflag)
		// extract global and per-atom energy from ReaxFF Fortran
		// compute_charge already contributed to eatom

		if (eflag && eflag_global) {
		if (eflag_global) {
		evdwl += FORTRAN(cbkenergies, CBKENERGIES).eb;
		evdwl += FORTRAN(cbkenergies, CBKENERGIES).ea;
		evdwl += FORTRAN(cbkenergies, CBKENERGIES).elp;
		@@ -227,7 +227,7 @@ void PairREAX::compute(int eflag, int vflag)

		}

		if (eflag && eflag_atom) {
		if (eflag_atom) {
		int ntotal = atom->nlocal + atom->nghost;
		for (i = 0; i < ntotal; i++)
		eatom[i] += FORTRAN(cbkd,CBKD).estrain[i];
		@@ -235,7 +235,7 @@ void PairREAX::compute(int eflag, int vflag)

		// extract global and per-atom virial from ReaxFF Fortran

		if (vflag && vflag_global) {
		if (vflag_global) {
		virial[0] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[0];
		virial[1] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[1];
		virial[2] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[2];
		@@ -244,7 +244,7 @@ void PairREAX::compute(int eflag, int vflag)
		virial[5] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[5];
		}

		if (vflag && vflag_atom) {
		if (vflag_atom) {
		int ntotal = atom->nlocal + atom->nghost;
		j = 0;
		for (i = 0; i < ntotal; i++) {

src/USER-REAXC/pair_reax_c.cpp

+3 −0

Original line number	Diff line number	Diff line
		@@ -128,6 +128,9 @@ PairReaxC::~PairReaxC()
		delete [] eta;
		delete [] gamma;
		}

		delete [] pvector;

		//fprintf( stderr, "6\n" );
		}

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