simplify writing restarts a bit more (8ed32f95) · Commits · 郑智淋 / lammps

src/output.cpp

+13 −12

Original line number	Diff line number	Diff line
		@@ -14,6 +14,7 @@
		#include "output.h"
		#include <mpi.h>
		#include <cstring>
		#include <string>
		#include "style_dump.h"
		#include "atom.h"
		#include "neighbor.h"
		@@ -31,6 +32,7 @@
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		@@ -331,13 +333,14 @@ void Output::write(bigint ntimestep)

		if (next_restart == ntimestep) {
		if (next_restart_single == ntimestep) {
		char *file = new char[strlen(restart1) + 16];
		char ptr = strchr(restart1,'');
		*ptr = '\0';
		sprintf(file,"%s" BIGINT_FORMAT "%s",restart1,ntimestep,ptr+1);
		ptr = '';

		std::string file = restart1;
		std::size_t found = file.find("*");
		if (found != std::string::npos)
		file.replace(found,1,fmt::format("{}",update->ntimestep));

		if (last_restart != ntimestep) restart->write(file);
		delete [] file;

		if (restart_every_single) next_restart_single += restart_every_single;
		else {
		modify->clearstep_compute();
		@@ -419,13 +422,11 @@ void Output::write_dump(bigint ntimestep)
		void Output::write_restart(bigint ntimestep)
		{
		if (restart_flag_single) {
		char *file = new char[strlen(restart1) + 16];
		char ptr = strchr(restart1,'');
		*ptr = '\0';
		sprintf(file,"%s" BIGINT_FORMAT "%s",restart1,ntimestep,ptr+1);
		ptr = '';
		std::string file = restart1;
		std::size_t found = file.find("*");
		if (found != std::string::npos)
		file.replace(found,1,fmt::format("{}",update->ntimestep));
		restart->write(file);
		delete [] file;
		}

		if (restart_flag_double) {

src/write_restart.cpp

+18 −35

Original line number	Diff line number	Diff line
		@@ -113,10 +113,7 @@ void WriteRestart::command(int narg, char **arg)

		// write single restart file

		char *fname = new char[file.size()+1];
		strcpy(fname,file.c_str());
		write(fname);
		delete[] fname;
		write(file);
		}

		/* ---------------------------------------------------------------------- */
		@@ -211,7 +208,7 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller,
		file = final file name to write, except may contain a "%"
		------------------------------------------------------------------------- */

		void WriteRestart::write(char *file)
		void WriteRestart::write(std::string file)
		{
		// special case where reneighboring is not done in integrator
		// on timestep restart file is written (due to build_once being set)
		@@ -233,21 +230,12 @@ void WriteRestart::write(char *file)
		// open single restart file or base file for multiproc case

		if (me == 0) {
		char *hfile;
		if (multiproc) {
		hfile = new char[strlen(file) + 16];
		char *ptr = strchr(file,'%');
		*ptr = '\0';
		sprintf(hfile,"%s%s%s",file,"base",ptr+1);
		*ptr = '%';
		} else hfile = file;
		fp = fopen(hfile,"wb");
		if (fp == NULL) {
		char str[128];
		snprintf(str,128,"Cannot open restart file %s",hfile);
		error->one(FLERR,str);
		}
		if (multiproc) delete [] hfile;
		std::string base = file;
		if (multiproc) base.replace(base.find("%"),1,"base");

		fp = fopen(base.c_str(),"wb");
		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open restart file {}",base).c_str());
		}

		// proc 0 writes magic string, endian flag, numeric version
		@@ -302,23 +290,18 @@ void WriteRestart::write(char *file)
		fp = NULL;
		}

		char *multiname = new char[strlen(file) + 16];
		char *ptr = strchr(file,'%');
		*ptr = '\0';
		sprintf(multiname,"%s%d%s",file,icluster,ptr+1);
		*ptr = '%';
		std::string multiname = file;
		multiname.replace(multiname.find("%"),1,fmt::format("{}",icluster));
		fp = fopen(multiname.c_str(),"wb");
		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open restart file {}",multiname).c_str());

		if (filewriter) {
		fp = fopen(multiname,"wb");
		if (fp == NULL) {
		char str[128];
		snprintf(str,128,"Cannot open restart file %s",multiname);
		error->one(FLERR,str);
		}
		fp = fopen(multiname.c_str(),"wb");
		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open restart file {}",multiname).c_str());
		write_int(PROCSPERFILE,nclusterprocs);
		}

		delete [] multiname;
		}

		// pack my atom data into buf
		@@ -385,7 +368,7 @@ void WriteRestart::write(char *file)
		fclose(fp);
		fp = NULL;
		}
		mpiio->openForWrite(file);
		mpiio->openForWrite(file.c_str());
		mpiio->write(headerOffset,send_size,buf);
		mpiio->close();
		} else {
		@@ -435,7 +418,7 @@ void WriteRestart::write(char *file)

		for (int ifix = 0; ifix < modify->nfix; ifix++)
		if (modify->fix[ifix]->restart_file)
		modify->fix[ifix]->write_restart_file(file);
		modify->fix[ifix]->write_restart_file(file.c_str());
		}

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

src/write_restart.h

+2 −1

Original line number	Diff line number	Diff line
		@@ -21,6 +21,7 @@ CommandStyle(write_restart,WriteRestart)
		#define LMP_WRITE_RESTART_H

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

		namespace LAMMPS_NS {

		@@ -29,7 +30,7 @@ class WriteRestart : protected Pointers {
		WriteRestart(class LAMMPS *);
		void command(int, char **);
		void multiproc_options(int, int, int, char **);
		void write(char *);
		void write(std::string);

		private:
		int me,nprocs;

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