improve MEAM file detection in pair_coeff command, get rid of ERRFMT() (12b379df) · Commits · 郑智淋 / lammps

src/USER-MEAMC/pair_meamc.cpp

+54 −18

Original line number	Diff line number	Diff line
		@@ -19,6 +19,7 @@
		#include <mpi.h>
		#include <cstdlib>
		#include <cstring>
		#include <string>
		#include "meam.h"
		#include "atom.h"
		#include "force.h"
		@@ -29,11 +30,11 @@
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		#define MAXLINE 1024
		#define ERRFMT(errfn,format,...) do { char _strbuf[128]; snprintf(_strbuf,sizeof(_strbuf),format,__VA_ARGS__); errfn(FLERR,_strbuf); } while (0)

		static const int nkeywords = 22;
		static const char *keywords[] = {
		@@ -148,9 +149,8 @@ void PairMEAMC::compute(int eflag, int vflag)

		meam_inst->meam_dens_final(nlocal,eflag_either,eflag_global,eflag_atom,
		&eng_vdwl,eatom,ntype,type,map,scale,errorflag);
		if (errorflag) {
		ERRFMT(error->one,"MEAM library error %d",errorflag);
		}
		if (errorflag)
		error->one(FLERR,fmt::format("MEAM library error {}",errorflag));

		comm->forward_comm_pair(this);

		@@ -216,7 +216,35 @@ void PairMEAMC::coeff(int narg, char **arg)
		if (strcmp(arg[0],"") != 0 \|\| strcmp(arg[1],"") != 0)
		error->all(FLERR,"Incorrect args for pair coefficients");

		// read MEAM element names between 2 filenames
		// check for presence of first meam file

		std::string lib_file = utils::get_potential_file_path(arg[2]);
		if (lib_file.empty())
		error->all(FLERR,fmt::format("Cannot open MEAM library file {}",lib_file));

		// find meam parameter file in arguments:
		// first word that is a file or "NULL" after the MEAM library file
		// we need to extract at least one element, so start from index 4

		int paridx=-1;
		std::string par_file;
		for (int i = 4; i < narg; ++i) {
		if (strcmp(arg[i],"NULL") == 0) {
		par_file = "NULL";
		paridx = i;
		break;
		}
		par_file = utils::get_potential_file_path(arg[i]);
		if (!par_file.empty()) {
		paridx=i;
		break;
		}
		}
		if (paridx < 0) error->all(FLERR,"No MEAM parameter file in pair coefficients");
		if ((narg - paridx - 1) != atom->ntypes)
		error->all(FLERR,"Incorrect args for pair coefficients");

		// MEAM element names between 2 filenames
		// nelements = # of MEAM elements
		// elements = list of unique element names

		@@ -225,11 +253,13 @@ void PairMEAMC::coeff(int narg, char **arg)
		delete [] elements;
		delete [] mass;
		}
		nelements = narg - 4 - atom->ntypes;

		nelements = paridx - 3;
		if (nelements < 1) error->all(FLERR,"Incorrect args for pair coefficients");
		if (nelements > maxelt)
		ERRFMT(error->all, "Too many elements extracted from MEAM library (current limit: %d)."
		" Increase 'maxelt' in meam.h and recompile.", maxelt);
		error->all(FLERR,fmt::format("Too many elements extracted from MEAM "
		"library (current limit: {}). Increase "
		"'maxelt' in meam.h and recompile.", maxelt));
		elements = new char*[nelements];
		mass = new double[nelements];

		@@ -243,7 +273,7 @@ void PairMEAMC::coeff(int narg, char **arg)
		// pass all parameters to MEAM package
		// tell MEAM package that setup is done

		read_files(arg[2],arg[2+nelements+1]);
		read_files(lib_file,par_file);
		meam_inst->meam_setup_done(&cutmax);

		// read args that map atom types to MEAM elements
		@@ -327,15 +357,17 @@ double PairMEAMC::init_one(int i, int j)

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

		void PairMEAMC::read_files(char globalfile, char userfile)
		void PairMEAMC::read_files(const std::string &globalfile,
		const std::string &userfile)
		{
		// open global meamf file on proc 0

		FILE *fp;
		if (comm->me == 0) {
		fp = force->open_potential(globalfile);
		fp = force->open_potential(globalfile.c_str());
		if (fp == NULL)
		ERRFMT(error->one, "Cannot open MEAM potential file %s", globalfile);
		error->one(FLERR,fmt::format("Cannot open MEAM potential file {}",
		globalfile));
		}

		// allocate parameter arrays
		@@ -425,7 +457,8 @@ void PairMEAMC::read_files(char globalfile, char userfile)
		// map lat string to an integer

		if (!MEAM::str_to_lat(words[1], true, lat[index]))
		ERRFMT(error->one, "Unrecognized lattice type in MEAM library file: %s", words[1]);
		error->one(FLERR,fmt::format("Unrecognized lattice type in MEAM "
		"library file: {}", words[1]));

		// store parameters

		@@ -525,14 +558,15 @@ void PairMEAMC::read_files(char globalfile, char userfile)

		// done if user param file is NULL

		if (strcmp(userfile,"NULL") == 0) return;
		if (userfile == "NULL") return;

		// open user param file on proc 0

		if (comm->me == 0) {
		fp = force->open_potential(userfile);
		fp = force->open_potential(userfile.c_str());
		if (fp == NULL)
		ERRFMT(error->one, "Cannot open MEAM potential file %s", userfile);
		error->one(FLERR,fmt::format("Cannot open MEAM potential file {}",
		userfile));
		}

		// read settings
		@@ -576,7 +610,8 @@ void PairMEAMC::read_files(char globalfile, char userfile)
		for (which = 0; which < nkeywords; which++)
		if (strcmp(params[0],keywords[which]) == 0) break;
		if (which == nkeywords)
		ERRFMT(error->all, "Keyword %s in MEAM parameter file not recognized", params[0]);
		error->all(FLERR,fmt::format("Keyword {} in MEAM parameter file not "
		"recognized", params[0]));

		nindex = nparams - 2;
		for (int i = 0; i < nindex; i++) index[i] = atoi(params[i+1]) - 1;
		@@ -586,7 +621,8 @@ void PairMEAMC::read_files(char globalfile, char userfile)
		if (which == 4) {
		lattice_t latt;
		if (!MEAM::str_to_lat(params[nparams-1], false, latt))
		ERRFMT(error->all, "Unrecognized lattice type in MEAM parameter file: %s", params[nparams-1]);
		error->all(FLERR, fmt::format("Unrecognized lattice type in MEAM "
		"parameter file: {}", params[nparams-1]));
		value = latt;
		}
		else value = atof(params[nparams-1]);

src/USER-MEAMC/pair_meamc.h

+2 −1

Original line number	Diff line number	Diff line
		@@ -22,6 +22,7 @@ PairStyle(meam,PairMEAMC)
		#define LMP_PAIR_MEAMC_H

		#include "pair.h"
		#include <string>

		namespace LAMMPS_NS {

		@@ -54,7 +55,7 @@ class PairMEAMC : public Pair {
		double **scale; // scaling factor for adapt

		void allocate();
		void read_files(char , char );
		void read_files(const std::string &, const std::string &);
		void neigh_strip(int, int , int , int **);
		};

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