add conversion support to eam variants for KOKKOS (0fc87dff) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_eam_alloy_kokkos.cpp

+14 −1

Original line number	Diff line number	Diff line
		@@ -985,8 +985,13 @@ void PairEAMAlloyKokkos<DeviceType>::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

		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();
		@@ -1031,11 +1036,19 @@ void PairEAMAlloyKokkos<DeviceType>::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) {

+14 −1

Original line number	Diff line number	Diff line
		@@ -985,8 +985,13 @@ void PairEAMFSKokkos<DeviceType>::read_file(char *filename)

		// read potential file
		if(comm->me == 0) {
		PotentialFileReader reader(lmp, filename, "EAM");
		PotentialFileReader reader(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();
		@@ -1030,6 +1035,10 @@ void PairEAMFSKokkos<DeviceType>::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);
		@@ -1039,6 +1048,10 @@ void PairEAMFSKokkos<DeviceType>::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) {