add transparent unit conversion for most of the EAM family of potentials (3c9b40a3) · Commits · 郑智淋 / lammps

src/GPU/pair_eam_gpu.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -31,6 +31,7 @@
		#include "neigh_request.h"
		#include "gpu_extra.h"
		#include "suffix.h"
		#include "utils.h"

		#define MAXLINE 1024

		@@ -72,6 +73,7 @@ PairEAMGPU::PairEAMGPU(LAMMPS *lmp) : PairEAM(lmp), gpu_mode(GPU_FORCE)
		respa_enable = 0;
		reinitflag = 0;
		cpu_time = 0.0;
		unit_convert_flag = utils::NOCONVERT;
		suffix_flag \|= Suffix::GPU;
		GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
		}

src/KOKKOS/pair_eam_kokkos.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -28,6 +28,7 @@
		#include "memory_kokkos.h"
		#include "error.h"
		#include "atom_masks.h"
		#include "utils.h"

		using namespace LAMMPS_NS;

		@@ -38,6 +39,7 @@ PairEAMKokkos<DeviceType>::PairEAMKokkos(LAMMPS *lmp) : PairEAM(lmp)
		{
		respa_enable = 0;
		single_enable = 0;
		unit_convert_flag = utils::NOCONVERT;

		atomKK = (AtomKokkos *) atom;
		execution_space = ExecutionSpaceFromDevice<DeviceType>::space;

src/MANYBODY/pair_eam.cpp

+14 −6

Original line number	Diff line number	Diff line
		@@ -43,6 +43,8 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
		restartinfo = 0;
		manybody_flag = 1;
		embedstep = -1;
		unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
		unit_convert_factor = 1.0;

		nmax = 0;
		rho = NULL;
		@@ -241,7 +243,7 @@ void PairEAM::compute(int eflag, int vflag)
		if (eflag) {
		phi = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];
		if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
		phi *= scale[type[i]][type[i]];
		phi = scale[type[i]][type[i]] unit_convert_factor;
		if (eflag_global) eng_vdwl += phi;
		if (eflag_atom) eatom[i] += phi;
		}
		@@ -308,7 +310,7 @@ void PairEAM::compute(int eflag, int vflag)
		phi = z2*recip;
		phip = z2precip - phirecip;
		psip = fp[i]rhojp + fp[j]rhoip + phip;
		fpair = -scale[itype][jtype]psiprecip;
		fpair = -scale[itype][jtype]psiprecip*unit_convert_factor;

		f[i][0] += delx*fpair;
		f[i][1] += dely*fpair;
		@@ -319,7 +321,7 @@ void PairEAM::compute(int eflag, int vflag)
		f[j][2] -= delz*fpair;
		}

		if (eflag) evdwl = scale[itype][jtype]*phi;
		if (eflag) evdwl = scale[itype][jtype]phiunit_convert_factor;
		if (evflag) ev_tally(i,j,nlocal,newton_pair,
		evdwl,0.0,fpair,delx,dely,delz);
		}
		@@ -466,7 +468,12 @@ void PairEAM::read_file(char *filename)

		// read potential file
		if(comm->me == 0) {
		PotentialFileReader reader(lmp, filename, "EAM");
		PotentialFileReader reader(lmp, filename, "EAM", unit_convert_flag);

		// transparently convert units for supported conversions

		unit_convert_factor
		= utils::get_conversion_factor(utils::ENERGY, reader.get_unit_convert());

		try {
		reader.skip_line();
		@@ -492,6 +499,7 @@ void PairEAM::read_file(char *filename)
		reader.next_dvector(&file->frho[1], file->nrho);
		reader.next_dvector(&file->zr[1], file->nr);
		reader.next_dvector(&file->rhor[1], file->nr);

		} catch (TokenizerException & e) {
		error->one(FLERR, e.what());
		}
		@@ -834,9 +842,9 @@ double PairEAM::single(int i, int j, int itype, int jtype,
		phi += z2*recip;
		phip = z2precip - phirecip;
		psip = fp[i]rhojp + fp[j]rhoip + phip;
		fforce = -psip*recip;
		fforce = -psiprecipscale[i][j]*unit_convert_factor;

		return phi;
		return phiscale[i][j]unit_convert_factor;
		}

		/* ---------------------------------------------------------------------- */

src/MANYBODY/pair_eam.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -67,6 +67,7 @@ class PairEAM : public Pair {
		double cutforcesq;
		double **scale;
		bigint embedstep; // timestep, the embedding term was computed
		double unit_convert_factor; // multiplier for converting units transparently

		// per-atom arrays

src/MANYBODY/pair_eam_alloy.cpp

+6 −1

Original line number	Diff line number	Diff line
		@@ -119,7 +119,12 @@ void PairEAMAlloy::read_file(char *filename)

		// read potential file
		if(comm->me == 0) {
		PotentialFileReader reader(lmp, filename, "EAM");
		PotentialFileReader reader(lmp, filename, "EAMAlloy", unit_convert_flag);

		// transparently convert units for supported conversions

		unit_convert_factor
		= utils::get_conversion_factor(utils::ENERGY, reader.get_unit_convert());

		try {
		reader.skip_line();

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