simplify in MANYBODY and MC package (5e183ecb) · Commits · 郑智淋 / lammps

src/MANYBODY/fix_qeq_comb.cpp

+11 −13

Original line number	Diff line number	Diff line
		@@ -31,6 +31,7 @@
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -64,11 +65,9 @@ FixQEQComb::FixQEQComb(LAMMPS lmp, int narg, char *arg) : Fix(lmp, narg, arg),
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/comb command");
		if (me == 0) {
		fp = fopen(arg[iarg+1],"w");
		if (fp == NULL) {
		char str[128];
		snprintf(str,128,"Cannot open fix qeq/comb file %s",arg[iarg+1]);
		error->one(FLERR,str);
		}
		if (fp == NULL)
		error->one(FLERR,std::string("Cannot open fix qeq/comb file ")
		+ arg[iarg+1]);
		}
		iarg += 2;
		} else error->all(FLERR,"Illegal fix qeq/comb command");
		@@ -191,8 +190,7 @@ void FixQEQComb::post_force(int /vflag/)
		// charge-equilibration loop

		if (me == 0 && fp)
		fprintf(fp,"Charge equilibration on step " BIGINT_FORMAT "\n",
		update->ntimestep);
		fmt::print(fp,"Charge equilibration on step {}\n", update->ntimestep);

		heatpq = 0.05;
		qmass = 0.016;
		@@ -253,8 +251,8 @@ void FixQEQComb::post_force(int /vflag/)
		if (enegchk <= precision && enegmax <= 100.0*precision) break;

		if (me == 0 && fp)
		fprintf(fp," iteration: %d, enegtot %.6g, "
		"enegmax %.6g, fq deviation: %.6g\n",
		fmt::print(fp," iteration: {}, enegtot {:.6g}, "
		"enegmax {:.6g}, fq deviation: {:.6g}\n",
		iloop,enegtot,enegmax,enegchk);

		for (ii = 0; ii < inum; ii++) {
		@@ -266,9 +264,9 @@ void FixQEQComb::post_force(int /vflag/)

		if (me == 0 && fp) {
		if (iloop == loopmax)
		fprintf(fp,"Charges did not converge in %d iterations\n",iloop);
		fmt::print(fp,"Charges did not converge in {} iterations\n",iloop);
		else
		fprintf(fp,"Charges converged in %d iterations to %.10f tolerance\n",
		fmt::print(fp,"Charges converged in {} iterations to {:.10f} tolerance\n",
		iloop,enegchk);
		}
		}

src/MANYBODY/pair_bop.cpp

+4 −6

Original line number	Diff line number	Diff line
		@@ -48,6 +48,7 @@
		#include "utils.h"
		#include "tokenizer.h"
		#include "potential_file_reader.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		@@ -689,12 +690,9 @@ void PairBOP::init_style()

		// check that user sets comm->cutghostuser to 3x the max BOP cutoff

		if (comm->cutghostuser < 3.0*cutmax - EPSILON) {
		char str[128];
		sprintf(str,"Pair style bop requires comm ghost cutoff "
		"at least 3x larger than %g",cutmax);
		error->all(FLERR,str);
		}
		if (comm->cutghostuser < 3.0*cutmax - EPSILON)
		error->all(FLERR,fmt::format("Pair style bop requires comm ghost cutoff "
		"at least 3x larger than {}",cutmax));

		// need a full neighbor list and neighbors of ghosts

src/MANYBODY/pair_comb.cpp

+8 −6

Original line number	Diff line number	Diff line
		@@ -493,15 +493,17 @@ void PairComb::coeff(int narg, char **arg)

		// generate streitz-mintmire direct 1/r energy look-up table

		if (comm->me == 0 && screen) fprintf(screen,"Pair COMB:\n");
		if (comm->me == 0 && screen)
		fprintf(screen," generating Coulomb integral lookup table ...\n");
		fputs("Pair COMB:\n"
		" generating Coulomb integral lookup table ...\n",screen);
		sm_table();

		if (cor_flag && comm->me == 0 && screen)
		fprintf(screen," will apply over-coordination correction ...\n");
		if (!cor_flag&& comm->me == 0 && screen)
		fprintf(screen," will not apply over-coordination correction ...\n");
		if (comm->me == 0 && screen) {
		if (cor_flag)
		fputs(" will apply over-coordination correction ...\n",screen);
		else
		fputs(" will not apply over-coordination correction ...\n",screen);
		}

		// clear setflag since coeff() called once with I,J = * *

src/MANYBODY/pair_comb3.cpp

+10 −13

Original line number	Diff line number	Diff line
		@@ -36,6 +36,7 @@
		#include "utils.h"
		#include "tokenizer.h"
		#include "potential_file_reader.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace MathConst;
		@@ -165,17 +166,13 @@ void PairComb3::settings(int narg, char **arg)

		if (narg != 1) error->all(FLERR,"Illegal pair_style command");

		if (strcmp(arg[0],"polar_on") == 0) {
		pol_flag = 1;
		if (comm->me == 0 && screen) fprintf(screen,
		" PairComb3: polarization is on \n");
		} else if (strcmp(arg[0],"polar_off") == 0) {
		pol_flag = 0;
		if (comm->me == 0 && screen) fprintf(screen,
		" PairComb3: polarization is off \n");
		} else {
		error->all(FLERR,"Illegal pair_style command");
		}
		if (strcmp(arg[0],"polar_on") == 0) pol_flag = 1;
		else if (strcmp(arg[0],"polar_off") == 0) pol_flag = 0;
		else error->all(FLERR,"Illegal pair_style command");

		if (comm->me == 0 && screen)
		fmt::print(screen," PairComb3: polarization is {} \n",
		pol_flag ? "on" : "off");
		}

		/* ----------------------------------------------------------------------
		@@ -210,8 +207,8 @@ void PairComb3::coeff(int narg, char **arg)
		nelements = 0;
		for (i = 3; i < narg; i++) {
		if ((strcmp(arg[i],"C") == 0) && (cflag == 0)) {
		if (comm->me == 0 && screen) fprintf(screen,
		" PairComb3: Found C: reading additional library file\n");
		if (comm->me == 0 && screen)
		fputs(" PairComb3: Found C: reading additional library file\n",screen);
		read_lib();
		cflag = 1;
		}

src/MC/pair_dsmc.cpp

+4 −6

Original line number	Diff line number	Diff line
		@@ -28,6 +28,7 @@
		#include "update.h"
		#include "random_mars.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		@@ -283,12 +284,9 @@ void PairDSMC::init_style()
		celly = (domain->boxhi[1] - domain->boxlo[1])/ncellsy;
		cellz = (domain->boxhi[2] - domain->boxlo[2])/ncellsz;

		if (comm->me == 0) {
		if (screen) fprintf(screen,"DSMC cell size = %g x %g x %g\n",
		cellx,celly,cellz);
		if (logfile) fprintf(logfile,"DSMC cell size = %g x %g x %g\n",
		cellx,celly,cellz);
		}
		if (comm->me == 0)
		utils::logmesg(lmp,fmt::format("DSMC cell size = {} x {} x {}\n",
		cellx,celly,cellz));

		total_ncells = ncellsxncellsyncellsz;
		vol = cellxcellycellz;

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