more output cleanup in MISC, MLIAP, MOLECULE, and POEMS (96d94351) · Commits · 郑智淋 / lammps

src/MISC/fix_deposit.cpp

+4 −6

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

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -286,12 +287,9 @@ void FixDeposit::init()
		} else maxradinsert = 0.5;

		double separation = MAX(2.0*maxradinsert,maxradall+maxradinsert);
		if (sqrt(nearsq) < separation && comm->me == 0) {
		char str[128];
		sprintf(str,"Fix deposit near setting < possible overlap separation %g",
		separation);
		error->warning(FLERR,str);
		}
		if (sqrt(nearsq) < separation && comm->me == 0)
		error->warning(FLERR,fmt::format("Fix deposit near setting < possible "
		"overlap separation {}",separation));
		}
		}

+9 −14

Original line number	Diff line number	Diff line
		@@ -23,6 +23,7 @@
		#include <cstring>
		#include <cstdlib>
		#include <mpi.h>
		#include <string>
		#include "atom.h"
		#include "update.h"
		#include "respa.h"
		@@ -35,6 +36,8 @@
		#include "citeme.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -450,20 +453,12 @@ void FixOrientBCC::post_force(int /vflag/)
		MPI_Allreduce(&maxcount,&max,1,MPI_INT,MPI_MAX,world);

		if (me == 0) {
		if (screen) fprintf(screen,
		"orient step " BIGINT_FORMAT ": " BIGINT_FORMAT
		" atoms have %d neighbors\n",
		update->ntimestep,atom->natoms,total);
		if (logfile) fprintf(logfile,
		"orient step " BIGINT_FORMAT ": " BIGINT_FORMAT
		" atoms have %d neighbors\n",
		update->ntimestep,atom->natoms,total);
		if (screen)
		fprintf(screen," neighs: min = %d, max = %d, ave = %g\n",
		min,max,ave);
		if (logfile)
		fprintf(logfile," neighs: min = %d, max = %d, ave = %g\n",
		std::string mesg = fmt::format("orient step {}: {} atoms have {} "
		"neighbors\n", update->ntimestep,
		atom->natoms,total);
		mesg += fmt::format(" neighs: min = {}, max ={}, ave = {}\n",
		min,max,ave);
		utils::logmesg(lmp,mesg);
		}
		}
		}

+9 −14

Original line number	Diff line number	Diff line
		@@ -20,6 +20,7 @@
		#include <cstring>
		#include <cstdlib>
		#include <mpi.h>
		#include <string>
		#include "atom.h"
		#include "update.h"
		#include "respa.h"
		@@ -32,6 +33,8 @@
		#include "citeme.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -448,20 +451,12 @@ void FixOrientFCC::post_force(int /vflag/)
		MPI_Allreduce(&maxcount,&max,1,MPI_INT,MPI_MAX,world);

		if (me == 0) {
		if (screen) fprintf(screen,
		"orient step " BIGINT_FORMAT ": " BIGINT_FORMAT
		" atoms have %d neighbors\n",
		update->ntimestep,atom->natoms,total);
		if (logfile) fprintf(logfile,
		"orient step " BIGINT_FORMAT ": " BIGINT_FORMAT
		" atoms have %d neighbors\n",
		update->ntimestep,atom->natoms,total);
		if (screen)
		fprintf(screen," neighs: min = %d, max = %d, ave = %g\n",
		min,max,ave);
		if (logfile)
		fprintf(logfile," neighs: min = %d, max = %d, ave = %g\n",
		std::string mesg = fmt::format("orient step {}: {} atoms have {} "
		"neighbors\n", update->ntimestep,
		atom->natoms,total);
		mesg += fmt::format(" neighs: min = {}, max ={}, ave = {}\n",
		min,max,ave);
		utils::logmesg(lmp,mesg);
		}
		}
		}

+11 −12

Original line number	Diff line number	Diff line
		@@ -29,6 +29,8 @@
		#include "random_mars.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -66,25 +68,22 @@ FixTTM::FixTTM(LAMMPS lmp, int narg, char *arg) :
		nynodes = force->inumeric(FLERR,arg[11]);
		nznodes = force->inumeric(FLERR,arg[12]);

		if (comm->me == 0) {
		fpr = fopen(arg[13],"r");
		if (fpr == NULL) {
		char str[128];
		snprintf(str,128,"Cannot open file %s",arg[13]);
		error->one(FLERR,str);
		if (fpr == NULL)
		error->all(FLERR,fmt::format("Cannot open input file {}: {}",
		arg[13], utils::getsyserror()));
		}

		nfileevery = force->inumeric(FLERR,arg[14]);

		if (nfileevery) {
		if (narg != 16) error->all(FLERR,"Illegal fix ttm command");
		MPI_Comm_rank(world,&me);
		if (me == 0) {
		if (comm->me == 0) {
		fp = fopen(arg[15],"w");
		if (fp == NULL) {
		char str[128];
		snprintf(str,128,"Cannot open fix ttm file %s",arg[15]);
		error->one(FLERR,str);
		}
		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open output file {}: {}",
		arg[15], utils::getsyserror()));
		}
		}

+3 −5

Original line number	Diff line number	Diff line
		@@ -302,11 +302,9 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename)
		FILE *fpparam;
		if (comm->me == 0) {
		fpparam = force->open_potential(paramfilename);
		if (fpparam == NULL) {
		char str[128];
		snprintf(str,128,"Cannot open SNAP parameter file %s",paramfilename);
		error->one(FLERR,str);
		}
		if (fpparam == NULL)
		error->one(FLERR,fmt::format("Cannot open SNAP parameter file {}: {}",
		paramfilename, utils::getsyserror()));
		}

		char line[MAXLINE],*ptr;