more local buffers removed and file error status added. (54a8b4e0) · Commits · 郑智淋 / lammps

src/balance.cpp

+5 −1

Original line number	Diff line number	Diff line
		@@ -39,6 +39,8 @@
		#include "imbalance_var.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		@@ -506,7 +508,9 @@ void Balance::options(int iarg, int narg, char **arg)

		if (outflag && comm->me == 0) {
		fp = fopen(arg[outarg],"w");
		if (fp == NULL) error->one(FLERR,"Cannot open (fix) balance output file");
		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open (fix) balance output file {}: {}",
		arg[outarg], utils::getsyserror()));
		}
		}

src/bond.cpp

+5 −1

Original line number	Diff line number	Diff line
		@@ -21,6 +21,8 @@
		#include "atom_masks.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		@@ -254,7 +256,9 @@ void Bond::write_file(int narg, char **arg)
		FILE *fp;
		if (me == 0) {
		fp = fopen(arg[4],"a");
		if (fp == NULL) error->one(FLERR,"Cannot open bond_write file");
		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open bond_write file {}: {}",
		arg[4], utils::getsyserror()));
		}

		// initialize potentials before evaluating bond potential

src/input.cpp

+10 −6

Original line number	Diff line number	Diff line
		@@ -252,7 +252,8 @@ void Input::file(const char *filename)

		infile = fopen(filename,"r");
		if (infile == NULL)
		error->one(FLERR,fmt::format("Cannot open input script {}",filename));
		error->one(FLERR,fmt::format("Cannot open input script {}: {}",
		filename, utils::getsyserror()));

		infiles[nfile++] = infile;
		}
		@@ -1036,7 +1037,8 @@ void Input::include()

		infile = fopen(arg[0],"r");
		if (infile == NULL)
		error->one(FLERR,fmt::format("Cannot open input script {}",arg[0]));
		error->one(FLERR,fmt::format("Cannot open input script {}: {}",
		arg[0], utils::getsyserror()));

		infiles[nfile++] = infile;
		}
		@@ -1069,7 +1071,8 @@ void Input::jump()
		if (infile && infile != stdin) fclose(infile);
		infile = fopen(arg[0],"r");
		if (infile == NULL)
		error->one(FLERR,fmt::format("Cannot open input script {}",arg[0]));
		error->one(FLERR,fmt::format("Cannot open input script {}: {}",
		arg[0], utils::getsyserror()));

		infiles[nfile-1] = infile;
		}
		@@ -1112,7 +1115,8 @@ void Input::log()
		else logfile = fopen(arg[0],"w");

		if (logfile == NULL)
		error->one(FLERR,fmt::format("Cannot open logfile {}",arg[0]));
		error->one(FLERR,fmt::format("Cannot open logfile {}: {}",
		arg[0], utils::getsyserror()));

		}
		if (universe->nworlds == 1) universe->ulogfile = logfile;
		@@ -1189,8 +1193,8 @@ void Input::print()
		if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w");
		else fp = fopen(arg[iarg+1],"a");
		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open print file {}",
		arg[iarg+1]));
		error->one(FLERR,fmt::format("Cannot open print file {}: {}",
		arg[iarg+1], utils::getsyserror()));
		}
		iarg += 2;
		} else if (strcmp(arg[iarg],"screen") == 0) {

src/lammps.cpp

+30 −12

Original line number	Diff line number	Diff line
		@@ -400,20 +400,25 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
		else {
		universe->uscreen = fopen(arg[screenflag],"w");
		if (universe->uscreen == NULL)
		error->universe_one(FLERR,"Cannot open universe screen file");
		error->universe_one(FLERR,fmt::format("Cannot open universe screen "
		"file {}: {}",arg[screenflag],
		utils::getsyserror()));
		}
		if (logflag == 0) {
		if (helpflag == 0) {
		universe->ulogfile = fopen("log.lammps","w");
		if (universe->ulogfile == NULL)
		error->universe_warn(FLERR,"Cannot open log.lammps for writing");
		error->universe_warn(FLERR,"Cannot open log.lammps for writing: "
		+ utils::getsyserror());
		}
		} else if (strcmp(arg[logflag],"none") == 0)
		universe->ulogfile = NULL;
		else {
		universe->ulogfile = fopen(arg[logflag],"w");
		if (universe->ulogfile == NULL)
		error->universe_one(FLERR,"Cannot open universe log file");
		error->universe_one(FLERR,fmt::format("Cannot open universe log "
		"file {}: {}",arg[logflag],
		utils::getsyserror()));
		}
		}

		@@ -437,8 +442,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
		if (inflag == 0) infile = stdin;
		else infile = fopen(arg[inflag],"r");
		if (infile == NULL)
		error->one(FLERR,fmt::format("Cannot open input script {}",
		arg[inflag]));
		error->one(FLERR,fmt::format("Cannot open input script {}: {}",
		arg[inflag], utils::getsyserror()));
		}

		if ((universe->me == 0) && !helpflag)
		@@ -461,45 +466,58 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
		if (screenflag == 0) {
		str = fmt::format("screen.{}",universe->iworld);
		screen = fopen(str.c_str(),"w");
		if (screen == NULL) error->one(FLERR,"Cannot open screen file");
		if (screen == NULL)
		error->one(FLERR,fmt::format("Cannot open screen file {}: {}",
		str,utils::getsyserror()));
		} else if (strcmp(arg[screenflag],"none") == 0) {
		screen = NULL;
		} else {
		str = fmt::format("{}.{}",arg[screenflag],universe->iworld);
		screen = fopen(str.c_str(),"w");
		if (screen == NULL) error->one(FLERR,"Cannot open screen file");
		if (screen == NULL)
		error->one(FLERR,fmt::format("Cannot open screen file {}: {}",
		arg[screenflag],utils::getsyserror()));
		}
		} else if (strcmp(arg[partscreenflag],"none") == 0) {
		screen = NULL;
		} else {
		str = fmt::format("{}.{}",arg[partscreenflag],universe->iworld);
		screen = fopen(str.c_str(),"w");
		if (screen == NULL) error->one(FLERR,"Cannot open screen file");
		if (screen == NULL)
		error->one(FLERR,fmt::format("Cannot open screen file {}: {}",
		str,utils::getsyserror()));
		}

		if (partlogflag == 0) {
		if (logflag == 0) {
		str = fmt::format("log.lammps.{}",universe->iworld);
		logfile = fopen(str.c_str(),"w");
		if (logfile == NULL) error->one(FLERR,"Cannot open logfile");
		if (logfile == NULL)
		error->one(FLERR,fmt::format("Cannot open logfile {}: {}",
		str, utils::getsyserror()));
		} else if (strcmp(arg[logflag],"none") == 0) {
		logfile = NULL;
		} else {
		str = fmt::format("{}.{}",arg[logflag],universe->iworld);
		logfile = fopen(str.c_str(),"w");
		if (logfile == NULL) error->one(FLERR,"Cannot open logfile");
		if (logfile == NULL)
		error->one(FLERR,fmt::format("Cannot open logfile {}: {}",
		str, utils::getsyserror()));
		}
		} else if (strcmp(arg[partlogflag],"none") == 0) {
		logfile = NULL;
		} else {
		str = fmt::format("{}.{}",arg[partlogflag],universe->iworld);
		logfile = fopen(str.c_str(),"w");
		if (logfile == NULL) error->one(FLERR,"Cannot open logfile");
		if (logfile == NULL)
		error->one(FLERR,fmt::format("Cannot open logfile {}: {}",
		str, utils::getsyserror()));
		}

		infile = fopen(arg[inflag],"r");
		if (infile == NULL)
		error->one(FLERR,fmt::format("Cannot open input script {}",arg[inflag]));
		error->one(FLERR,fmt::format("Cannot open input script {}: {}",
		arg[inflag], utils::getsyserror()));
		}

		// screen and logfile messages for universe and world

src/molecule.cpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -1723,7 +1723,8 @@ void Molecule::open(char *file)
		{
		fp = fopen(file,"r");
		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open molecule file {}",file));
		error->one(FLERR,fmt::format("Cannot open molecule file {}: {}",
		file, utils::getsyserror()));
		}

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

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