MEAM/C: refactor file reading with MPI, scope locals accordingly (8456f3f2) · Commits · 郑智淋 / lammps

src/USER-MEAMC/pair_meamc.cpp

+121 −119

Original line number	Diff line number	Diff line
		@@ -368,53 +368,39 @@ void PairMEAMC::read_files(char globalfile, char userfile)
		// store params if element name is in element list
		// if element name appears multiple times, only store 1st entry


		int n,nwords;
		char *words = new char[params_per_line+1];
		char line[MAXLINE],*ptr;
		int eof = 0;

		if (comm->me == 0) {
		int nset = 0;
		char *words = new char[params_per_line+1];
		char line[MAXLINE];
		while (1) {
		if (comm->me == 0) {
		char *ptr;
		ptr = fgets(line,MAXLINE,fp);
		if (ptr == NULL) {
		eof = 1;
		fclose(fp);
		} else n = strlen(line) + 1;
		break;
		}
		MPI_Bcast(&eof,1,MPI_INT,0,world);
		if (eof) break;
		MPI_Bcast(&n,1,MPI_INT,0,world);
		MPI_Bcast(line,n,MPI_CHAR,0,world);

		// strip comment, skip line if blank

		if ((ptr = strchr(line,'#'))) *ptr = '\0';
		nwords = atom->count_words(line);
		int nwords = atom->count_words(line);
		if (nwords == 0) continue;

		// concatenate additional lines until have params_per_line words

		while (nwords < params_per_line) {
		n = strlen(line);
		if (comm->me == 0) {
		int n = strlen(line);
		ptr = fgets(&line[n],MAXLINE-n,fp);
		if (ptr == NULL) {
		eof = 1;
		fclose(fp);
		} else n = strlen(line) + 1;
		break;
		}
		MPI_Bcast(&eof,1,MPI_INT,0,world);
		if (eof) break;
		MPI_Bcast(&n,1,MPI_INT,0,world);
		MPI_Bcast(line,n,MPI_CHAR,0,world);
		if ((ptr = strchr(line,'#'))) *ptr = '\0';
		nwords = atom->count_words(line);
		}

		if (nwords != params_per_line)
		error->all(FLERR,"Incorrect format in MEAM library file");
		error->one(FLERR,"Incorrect format in MEAM library file");

		// words = ptrs to all words in line
		// strip single and double quotes from words
		@@ -425,13 +411,10 @@ void PairMEAMC::read_files(char globalfile, char userfile)

		// skip if element name isn't in element list

		int index = -1;
		for (int i = 0; i < nelements; i++)
		if (strcmp(words[0],elements[i]) == 0) {
		index = i;
		break;
		}
		if (index < 0) continue;
		int index;
		for (index = 0; index < nelements; index++)
		if (strcmp(words[0],elements[index]) == 0) break;
		if (index == nelements) continue;

		// skip if element already appeared (technically error in library file, but always ignored)

		@@ -441,7 +424,7 @@ 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->all, "Unrecognized lattice type in MEAM library file: %s", words[1]);
		ERRFMT(error->one, "Unrecognized lattice type in MEAM library file: %s", words[1]);

		// store parameters

		@@ -464,11 +447,11 @@ void PairMEAMC::read_files(char globalfile, char userfile)
		ibar[index] = atoi(words[18]);

		if (!isone(t0[index]))
		error->all(FLERR,"Unsupported parameter in MEAM library file: t0!=1");
		error->one(FLERR,"Unsupported parameter in MEAM library file: t0!=1");

		// z given is ignored: if this is mismatched, we definitely won't do what the user said -> fatal error
		if (z[index] != MEAM::get_Zij(lat[index]))
		error->all(FLERR,"Mismatched parameter in MEAM library file: z!=lat");
		error->one(FLERR,"Mismatched parameter in MEAM library file: z!=lat");

		nset++;
		}
		@@ -482,9 +465,32 @@ void PairMEAMC::read_files(char globalfile, char userfile)
		strcat(str," ");
		strcat(str,elements[i]);
		}
		error->all(FLERR,str);
		error->one(FLERR,str);
		}

		delete [] words;
		}

		// distribute complete parameter sets
		MPI_Bcast(lat, nelements, MPI_INT, 0, world);
		MPI_Bcast(ielement, nelements, MPI_INT, 0, world);
		MPI_Bcast(ibar, nelements, MPI_INT, 0, world);
		MPI_Bcast(z, nelements, MPI_DOUBLE, 0, world);
		MPI_Bcast(atwt, nelements, MPI_DOUBLE, 0, world);
		MPI_Bcast(alpha, nelements, MPI_DOUBLE, 0, world);
		MPI_Bcast(b0, nelements, MPI_DOUBLE, 0, world);
		MPI_Bcast(b1, nelements, MPI_DOUBLE, 0, world);
		MPI_Bcast(b2, nelements, MPI_DOUBLE, 0, world);
		MPI_Bcast(b3, nelements, MPI_DOUBLE, 0, world);
		MPI_Bcast(alat, nelements, MPI_DOUBLE, 0, world);
		MPI_Bcast(esub, nelements, MPI_DOUBLE, 0, world);
		MPI_Bcast(asub, nelements, MPI_DOUBLE, 0, world);
		MPI_Bcast(t0, nelements, MPI_DOUBLE, 0, world);
		MPI_Bcast(t1, nelements, MPI_DOUBLE, 0, world);
		MPI_Bcast(t2, nelements, MPI_DOUBLE, 0, world);
		MPI_Bcast(t3, nelements, MPI_DOUBLE, 0, world);
		MPI_Bcast(rozero, nelements, MPI_DOUBLE, 0, world);

		// pass element parameters to MEAM package

		meam_inst->meam_setup_global(nelements,lat,ielement,atwt,alpha,b0,b1,b2,b3,
		@@ -496,8 +502,6 @@ void PairMEAMC::read_files(char globalfile, char userfile)

		// clean-up memory

		delete [] words;

		delete [] lat;
		delete [] ielement;
		delete [] ibar;
		@@ -534,37 +538,34 @@ void PairMEAMC::read_files(char globalfile, char userfile)
		// pass them one at a time to MEAM package
		// match strings to list of corresponding ints

		int which;
		double value;
		lattice_t latt;
		int nindex,index[3];
		int maxparams = 6;
		char *params = new char[maxparams];
		int nparams;

		eof = 0;
		while (1) {
		int which;
		int nindex, index[3];
		double value;
		char line[MAXLINE];
		int nline;
		char *ptr;
		if (comm->me == 0) {
		ptr = fgets(line,MAXLINE,fp);
		if (ptr == NULL) {
		eof = 1;
		fclose(fp);
		} else n = strlen(line) + 1;
		nline = -1;
		} else nline = strlen(line) + 1;
		}
		MPI_Bcast(&eof,1,MPI_INT,0,world);
		if (eof) break;
		MPI_Bcast(&n,1,MPI_INT,0,world);
		MPI_Bcast(line,n,MPI_CHAR,0,world);
		MPI_Bcast(&nline,1,MPI_INT,0,world);
		if (nline<0) break;
		MPI_Bcast(line,nline,MPI_CHAR,0,world);

		// strip comment, skip line if blank

		if ((ptr = strchr(line,'#'))) *ptr = '\0';
		nparams = atom->count_words(line);
		if (nparams == 0) continue;
		if (atom->count_words(line) == 0) continue;

		// words = ptrs to all words in line
		// params = ptrs to all fields in line

		nparams = 0;
		int nparams = 0;
		params[nparams++] = strtok(line,"=(), '\t\n\r\f");
		while (nparams < maxparams &&
		(params[nparams++] = strtok(NULL,"=(), '\t\n\r\f")))
		@@ -582,6 +583,7 @@ void PairMEAMC::read_files(char globalfile, char userfile)
		// map lattce_meam value to an integer

		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]);
		value = latt;
		@@ -602,8 +604,8 @@ void PairMEAMC::read_files(char globalfile, char userfile)
		}
		error->all(FLERR,str);
		}
		}

		}
		delete [] params;
		}

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