use consistently the name of the (unaccelerated) pair style in the potential file reader error messages
This commit is contained in:
@ -372,7 +372,7 @@ void PairEAMAlloyGPU::read_file(char *filename)
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// read potential file
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// read potential file
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if(comm->me == 0) {
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if(comm->me == 0) {
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PotentialFileReader reader(PairEAM::lmp, filename,
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PotentialFileReader reader(PairEAM::lmp, filename,
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"EAMAlloy", unit_convert_flag);
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"eam/alloy", unit_convert_flag);
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -371,7 +371,7 @@ void PairEAMFSGPU::read_file(char *filename)
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// read potential file
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// read potential file
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if(comm->me == 0) {
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if(comm->me == 0) {
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PotentialFileReader reader(PairEAM::lmp, filename, "EAMFS",
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PotentialFileReader reader(PairEAM::lmp, filename, "eam/fs",
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unit_convert_flag);
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unit_convert_flag);
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -985,7 +985,7 @@ void PairEAMAlloyKokkos<DeviceType>::read_file(char *filename)
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// read potential file
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// read potential file
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if(comm->me == 0) {
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if(comm->me == 0) {
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PotentialFileReader reader(lmp, filename, "EAMAlloy", unit_convert_flag);
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PotentialFileReader reader(lmp, filename, "eam/alloy", unit_convert_flag);
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -985,7 +985,7 @@ void PairEAMFSKokkos<DeviceType>::read_file(char *filename)
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// read potential file
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// read potential file
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if(comm->me == 0) {
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if(comm->me == 0) {
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PotentialFileReader reader(lmp, filename, "EAMFS", unit_convert_flag);
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PotentialFileReader reader(lmp, filename, "eam/fs", unit_convert_flag);
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -543,7 +543,7 @@ void PairADP::read_file(char *filename)
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// read potential file
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// read potential file
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if(comm->me == 0) {
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if(comm->me == 0) {
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PotentialFileReader reader(lmp, filename, "ADP");
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PotentialFileReader reader(lmp, filename, "adp");
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try {
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try {
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reader.skip_line();
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reader.skip_line();
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@ -3363,17 +3363,17 @@ void PairAIREBO::read_file(char *filename)
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std::string header;
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std::string header;
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switch (variant) {
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switch (variant) {
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case AIREBO:
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case AIREBO:
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potential_name = "AIREBO";
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potential_name = "airebo";
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header = "# AIREBO ";
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header = "# AIREBO ";
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break;
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break;
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case REBO_2:
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case REBO_2:
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potential_name = "REBO2";
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potential_name = "rebo";
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header = "# REBO2 ";
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header = "# REBO2 ";
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break;
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break;
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case AIREBO_M:
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case AIREBO_M:
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potential_name = "Cannot open AIREBO-M";
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potential_name = "airebo/morse";
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header = "# AIREBO-M ";
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header = "# AIREBO-M ";
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break;
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break;
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@ -4914,7 +4914,7 @@ void _noopt PairBOP::read_table(char *filename)
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{
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{
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if (comm->me == 0) {
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if (comm->me == 0) {
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try {
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try {
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PotentialFileReader reader(lmp, filename, "BOP");
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PotentialFileReader reader(lmp, filename, "bop");
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bop_types = reader.next_int();
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bop_types = reader.next_int();
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elements = new char*[bop_types];
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elements = new char*[bop_types];
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@ -591,7 +591,7 @@ void PairComb::read_file(char *file)
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// open file on proc 0
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// open file on proc 0
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if (comm->me == 0) {
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if (comm->me == 0) {
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PotentialFileReader reader(lmp, file, "COMB");
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PotentialFileReader reader(lmp, file, "comb");
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char * line;
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char * line;
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while((line = reader.next_line(NPARAMS_PER_LINE))) {
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while((line = reader.next_line(NPARAMS_PER_LINE))) {
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@ -316,7 +316,7 @@ void PairComb3::read_lib()
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if (comm->me == 0) {
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if (comm->me == 0) {
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try {
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try {
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PotentialFileReader reader(lmp, "lib.comb3", "COMB3");
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PotentialFileReader reader(lmp, "lib.comb3", "comb3");
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reader.next_dvector(ccutoff, 6);
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reader.next_dvector(ccutoff, 6);
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reader.next_dvector(ch_a, 7);
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reader.next_dvector(ch_a, 7);
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@ -467,7 +467,7 @@ void PairEAM::read_file(char *filename)
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// read potential file
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// read potential file
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if(comm->me == 0) {
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if(comm->me == 0) {
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PotentialFileReader reader(lmp, filename, "EAM", unit_convert_flag);
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PotentialFileReader reader(lmp, filename, "eam", unit_convert_flag);
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -119,7 +119,7 @@ void PairEAMAlloy::read_file(char *filename)
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// read potential file
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// read potential file
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if(comm->me == 0) {
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if(comm->me == 0) {
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PotentialFileReader reader(lmp, filename, "EAMAlloy", unit_convert_flag);
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PotentialFileReader reader(lmp, filename, "eam/alloy", unit_convert_flag);
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -119,7 +119,7 @@ void PairEAMFS::read_file(char *filename)
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// read potential file
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// read potential file
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if(comm->me == 0) {
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if(comm->me == 0) {
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PotentialFileReader reader(lmp, filename, "EAMFS", unit_convert_flag);
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PotentialFileReader reader(lmp, filename, "eam/fs", unit_convert_flag);
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -1065,7 +1065,7 @@ EIMPotentialFileReader::EIMPotentialFileReader(LAMMPS *lmp,
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conversion_factor = utils::get_conversion_factor(utils::ENERGY,unit_convert);
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conversion_factor = utils::get_conversion_factor(utils::ENERGY,unit_convert);
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if (fp == NULL) {
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if (fp == NULL) {
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error->one(FLERR, fmt::format("cannot open EIM potential file {}", filename));
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error->one(FLERR, fmt::format("cannot open eim potential file {}", filename));
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}
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}
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parse(fp);
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parse(fp);
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@ -376,7 +376,7 @@ void PairGW::read_file(char *file)
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// open file on proc 0
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// open file on proc 0
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if (comm->me == 0) {
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if (comm->me == 0) {
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PotentialFileReader reader(lmp, file, "GW", unit_convert_flag);
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PotentialFileReader reader(lmp, file, "gw", unit_convert_flag);
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char * line;
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char * line;
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -70,7 +70,7 @@ void PairGWZBL::read_file(char *file)
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// open file on proc 0
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// open file on proc 0
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if (comm->me == 0) {
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if (comm->me == 0) {
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PotentialFileReader reader(lmp, file, "GW/ZBL", unit_convert_flag);
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PotentialFileReader reader(lmp, file, "gw/zbl", unit_convert_flag);
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char * line;
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char * line;
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -356,8 +356,7 @@ void PairSW::read_file(char *file)
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// open file on proc 0
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// open file on proc 0
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if (comm->me == 0) {
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if (comm->me == 0) {
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PotentialFileReader reader(lmp, file, "Stillinger-Weber",
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PotentialFileReader reader(lmp, file, "sw", unit_convert_flag);
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unit_convert_flag);
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char * line;
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char * line;
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -401,7 +401,7 @@ void PairTersoff::read_file(char *file)
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// open file on proc 0
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// open file on proc 0
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if (comm->me == 0) {
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if (comm->me == 0) {
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PotentialFileReader reader(lmp, file, "Tersoff", unit_convert_flag);
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PotentialFileReader reader(lmp, file, "tersoff", unit_convert_flag);
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char *line;
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char *line;
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -53,7 +53,7 @@ void PairTersoffMOD::read_file(char *file)
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// open file on proc 0
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// open file on proc 0
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if (comm->me == 0) {
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if (comm->me == 0) {
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PotentialFileReader reader(lmp, file, "TersoffMod", unit_convert_flag);
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PotentialFileReader reader(lmp, file, "tersoff/mod", unit_convert_flag);
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char * line;
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char * line;
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -44,7 +44,7 @@ void PairTersoffMODC::read_file(char *file)
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// open file on proc 0
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// open file on proc 0
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if (comm->me == 0) {
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if (comm->me == 0) {
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PotentialFileReader reader(lmp, file, "TersoffModC", unit_convert_flag);
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PotentialFileReader reader(lmp, file, "tersoff/mod/c", unit_convert_flag);
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char * line;
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char * line;
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -71,7 +71,7 @@ void PairTersoffZBL::read_file(char *file)
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// open file on proc 0
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// open file on proc 0
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if (comm->me == 0) {
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if (comm->me == 0) {
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PotentialFileReader reader(lmp, file, "TersoffZBL", unit_convert_flag);
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PotentialFileReader reader(lmp, file, "tersoff/zbl", unit_convert_flag);
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char * line;
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char * line;
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -362,7 +362,7 @@ void PairVashishta::read_file(char *file)
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// open file on proc 0
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// open file on proc 0
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if (comm->me == 0) {
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if (comm->me == 0) {
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PotentialFileReader reader(lmp, file, "Vashishta", unit_convert_flag);
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PotentialFileReader reader(lmp, file, "vashishta", unit_convert_flag);
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char * line;
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char * line;
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -119,7 +119,7 @@ void PairEAMAlloyIntel::read_file(char *filename)
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// read potential file
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// read potential file
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if(comm->me == 0) {
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if(comm->me == 0) {
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PotentialFileReader reader(lmp, filename, "EAMAlloy", unit_convert_flag);
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PotentialFileReader reader(lmp, filename, "eam/alloy", unit_convert_flag);
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -119,7 +119,7 @@ void PairEAMFSIntel::read_file(char *filename)
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// read potential file
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// read potential file
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if(comm->me == 0) {
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if(comm->me == 0) {
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PotentialFileReader reader(lmp, filename, "EAMFS", unit_convert_flag);
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PotentialFileReader reader(lmp, filename, "eam/fs", unit_convert_flag);
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -850,7 +850,7 @@ void PairTersoffTable::read_file(char *file)
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// open file on proc 0
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// open file on proc 0
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if (comm->me == 0) {
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if (comm->me == 0) {
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PotentialFileReader reader(lmp, file, "TersoffTable", unit_convert_flag);
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PotentialFileReader reader(lmp, file, "tersoff/table", unit_convert_flag);
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char *line;
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char *line;
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -120,7 +120,7 @@ void PairEAMAlloyOMP::read_file(char *filename)
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// read potential file
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// read potential file
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if(comm->me == 0) {
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if(comm->me == 0) {
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PotentialFileReader reader(PairEAM::lmp, filename,
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PotentialFileReader reader(PairEAM::lmp, filename,
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"EAMAlloy", unit_convert_flag);
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"eam/alloy", unit_convert_flag);
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -120,7 +120,7 @@ void PairEAMFSOMP::read_file(char *filename)
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// read potential file
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// read potential file
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if(comm->me == 0) {
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if(comm->me == 0) {
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PotentialFileReader reader(PairEAM::lmp, filename,
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PotentialFileReader reader(PairEAM::lmp, filename,
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"EAMFS", unit_convert_flag);
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"eam/fs", unit_convert_flag);
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// transparently convert units for supported conversions
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// transparently convert units for supported conversions
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@ -92,7 +92,7 @@ void PairTersoffZBLOMP::read_file(char *file)
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// open file on proc 0
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// open file on proc 0
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if (comm->me == 0) {
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if (comm->me == 0) {
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PotentialFileReader reader(PairTersoff::lmp, file, "TersoffZBLOMP",
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PotentialFileReader reader(PairTersoff::lmp, file, "tersoff/zbl",
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unit_convert_flag);
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unit_convert_flag);
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char * line;
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char * line;
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Reference in New Issue
Block a user