refactor EAM family of potentials to convert the potential data and leave compute functions alone (c989db60) · Commits · 郑智淋 / lammps

src/GPU/pair_eam_alloy_gpu.cpp

+15 −1

Original line number	Diff line number	Diff line
		@@ -371,8 +371,14 @@ void PairEAMAlloyGPU::read_file(char *filename)

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

		// transparently convert units for supported conversions

		int unit_convert = reader.get_unit_convert();
		double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
		unit_convert);
		try {
		reader.skip_line();
		reader.skip_line();
		@@ -417,11 +423,19 @@ void PairEAMAlloyGPU::read_file(char *filename)

		reader.next_dvector(&file->frho[i][1], file->nrho);
		reader.next_dvector(&file->rhor[i][1], file->nr);
		if (unit_convert) {
		for (int j = 1; j < file->nrho; ++j)
		file->frho[i][j] *= conversion_factor;
		}
		}

		for (int i = 0; i < file->nelements; i++) {
		for (int j = 0; j <= i; j++) {
		reader.next_dvector(&file->z2r[i][j][1], file->nr);
		if (unit_convert) {
		for (int k = 1; k < file->nr; ++k)
		file->z2r[i][j][k] *= conversion_factor;
		}
		}
		}
		} catch (TokenizerException & e) {

src/GPU/pair_eam_fs_gpu.cpp

+15 −1

Original line number	Diff line number	Diff line
		@@ -371,8 +371,14 @@ void PairEAMFSGPU::read_file(char *filename)

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

		// transparently convert units for supported conversions

		int unit_convert = reader.get_unit_convert();
		double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
		unit_convert);
		try {
		reader.skip_line();
		reader.skip_line();
		@@ -416,6 +422,10 @@ void PairEAMFSGPU::read_file(char *filename)
		file->mass[i] = values.next_double();

		reader.next_dvector(&file->frho[i][1], file->nrho);
		if (unit_convert) {
		for (int j = 1; j <= file->nrho; ++j)
		file->frho[i][j] *= conversion_factor;
		}

		for (int j = 0; j < file->nelements; j++) {
		reader.next_dvector(&file->rhor[i][j][1], file->nr);
		@@ -425,6 +435,10 @@ void PairEAMFSGPU::read_file(char *filename)
		for (int i = 0; i < file->nelements; i++) {
		for (int j = 0; j <= i; j++) {
		reader.next_dvector(&file->z2r[i][j][1], file->nr);
		if (unit_convert) {
		for (int k = 1; k <= file->nr; ++k)
		file->z2r[i][j][k] *= conversion_factor;
		}
		}
		}
		} catch (TokenizerException & e) {

src/GPU/pair_eam_gpu.cpp

+0 −2

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

		#define MAXLINE 1024

		@@ -73,7 +72,6 @@ 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

+0 −2

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

		using namespace LAMMPS_NS;

		@@ -39,7 +38,6 @@ 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

+15 −9

Original line number	Diff line number	Diff line
		@@ -44,7 +44,6 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
		manybody_flag = 1;
		embedstep = -1;
		unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
		unit_convert_factor = 1.0;

		nmax = 0;
		rho = NULL;
		@@ -243,7 +242,7 @@ 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]] unit_convert_factor;
		phi *= scale[type[i]][type[i]];
		if (eflag_global) eng_vdwl += phi;
		if (eflag_atom) eatom[i] += phi;
		}
		@@ -310,7 +309,7 @@ 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*unit_convert_factor;
		fpair = -scale[itype][jtype]psiprecip;

		f[i][0] += delx*fpair;
		f[i][1] += dely*fpair;
		@@ -321,7 +320,7 @@ void PairEAM::compute(int eflag, int vflag)
		f[j][2] -= delz*fpair;
		}

		if (eflag) evdwl = scale[itype][jtype]phiunit_convert_factor;
		if (eflag) evdwl = scale[itype][jtype]*phi;
		if (evflag) ev_tally(i,j,nlocal,newton_pair,
		evdwl,0.0,fpair,delx,dely,delz);
		}
		@@ -472,9 +471,9 @@ void PairEAM::read_file(char *filename)

		// transparently convert units for supported conversions

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

		int unit_convert = reader.get_unit_convert();
		double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
		unit_convert);
		try {
		reader.skip_line();

		@@ -500,6 +499,13 @@ void PairEAM::read_file(char *filename)
		reader.next_dvector(&file->zr[1], file->nr);
		reader.next_dvector(&file->rhor[1], file->nr);

		if (unit_convert) {
		const double sqrt_conv = sqrt(conversion_factor);
		for (int i = 1; i <= file->nrho; ++i)
		file->frho[i] *= conversion_factor;
		for (int j = 1; j <= file->nr; ++j)
		file->zr[j] *= sqrt_conv;
		}
		} catch (TokenizerException & e) {
		error->one(FLERR, e.what());
		}
		@@ -842,9 +848,9 @@ 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 = -psiprecipscale[i][j]*unit_convert_factor;
		fforce = -psip*recip;

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

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

Admin message