ENH: Enable multi file writes. (100231bb) · Commits · 郑智淋 / lammps

src/USER-NETCDF/dump_netcdf.cpp

+28 −7

Original line number	Diff line number	Diff line
		@@ -88,8 +88,8 @@ DumpNetCDF::DumpNetCDF(LAMMPS lmp, int narg, char *arg) :

		if (multiproc)
		error->all(FLERR,"Multi-processor writes are not supported.");
		if (multifile)
		error->all(FLERR,"Multiple files are not supported.");
		if (append_flag && multifile)
		error->all(FLERR,"Cannot append when writing to multiple files.");

		perat = new nc_perat_t[nfield];

		@@ -224,6 +224,24 @@ DumpNetCDF::~DumpNetCDF()

		void DumpNetCDF::openfile()
		{
		char *filecurrent = filename;
		if (multifile && !singlefile_opened) {
		char *filestar = filecurrent;
		filecurrent = new char[strlen(filestar) + 16];
		char ptr = strchr(filestar,'');
		*ptr = '\0';
		if (padflag == 0)
		sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",
		filestar,update->ntimestep,ptr+1);
		else {
		char bif[8],pad[16];
		strcpy(bif,BIGINT_FORMAT);
		sprintf(pad,"%%s%%0%d%s%%s",padflag,&bif[1]);
		sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
		}
		ptr = '';
		}

		if (thermo && !singlefile_opened) {
		if (thermovar) delete [] thermovar;
		thermovar = new int[output->thermo->nfield];
		@@ -268,14 +286,14 @@ void DumpNetCDF::openfile()
		ntotalgr = group->count(igroup);

		if (filewriter) {
		if (append_flag && access(filename, F_OK) != -1) {
		if (append_flag && !multifile && access(filecurrent, F_OK) != -1) {
		// Fixme! Perform checks if dimensions and variables conform with
		// data structure standard.

		if (singlefile_opened) return;
		singlefile_opened = 1;

		NCERRX( nc_open(filename, NC_WRITE, &ncid), filename );
		NCERRX( nc_open(filecurrent, NC_WRITE, &ncid), filecurrent );

		// dimensions
		NCERRX( nc_inq_dimid(ncid, NC_FRAME_STR, &frame_dim), NC_FRAME_STR );
		@@ -348,8 +366,8 @@ void DumpNetCDF::openfile()
		if (singlefile_opened) return;
		singlefile_opened = 1;

		NCERRX( nc_create(filename, NC_64BIT_DATA, &ncid),
		filename );
		NCERRX( nc_create(filecurrent, NC_64BIT_DATA, &ncid),
		filecurrent );

		// dimensions
		NCERRX( nc_def_dim(ncid, NC_FRAME_STR, NC_UNLIMITED, &frame_dim),
		@@ -601,6 +619,9 @@ void DumpNetCDF::closefile()
		// append next time DumpNetCDF::openfile is called
		append_flag = 1;
		// write to next frame upon next open
		if (multifile)
		framei = 1;
		else
		framei++;
		}
		}

src/USER-NETCDF/dump_netcdf_mpiio.cpp

+29 −8

Original line number	Diff line number	Diff line
		@@ -88,8 +88,8 @@ DumpNetCDFMPIIO::DumpNetCDFMPIIO(LAMMPS lmp, int narg, char *arg) :

		if (multiproc)
		error->all(FLERR,"Multi-processor writes are not supported.");
		if (multifile)
		error->all(FLERR,"Multiple files are not supported.");
		if (append_flag && multifile)
		error->all(FLERR,"Cannot append when writing to multiple files.");

		perat = new nc_perat_t[nfield];

		@@ -217,6 +217,24 @@ DumpNetCDFMPIIO::~DumpNetCDFMPIIO()

		void DumpNetCDFMPIIO::openfile()
		{
		char *filecurrent = filename;
		if (multifile && !singlefile_opened) {
		char *filestar = filecurrent;
		filecurrent = new char[strlen(filestar) + 16];
		char ptr = strchr(filestar,'');
		*ptr = '\0';
		if (padflag == 0)
		sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",
		filestar,update->ntimestep,ptr+1);
		else {
		char bif[8],pad[16];
		strcpy(bif,BIGINT_FORMAT);
		sprintf(pad,"%%s%%0%d%s%%s",padflag,&bif[1]);
		sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
		}
		ptr = '';
		}

		if (thermo && !singlefile_opened) {
		if (thermovar) delete [] thermovar;
		thermovar = new int[output->thermo->nfield];
		@@ -260,7 +278,7 @@ void DumpNetCDFMPIIO::openfile()
		// get total number of atoms
		ntotalgr = group->count(igroup);

		if (append_flag && access(filename, F_OK) != -1) {
		if (append_flag && !multifile && access(filecurrent, F_OK) != -1) {
		// Fixme! Perform checks if dimensions and variables conform with
		// data structure standard.

		@@ -270,8 +288,8 @@ void DumpNetCDFMPIIO::openfile()
		if (singlefile_opened) return;
		singlefile_opened = 1;

		NCERRX( ncmpi_open(MPI_COMM_WORLD, filename, NC_WRITE, MPI_INFO_NULL,
		&ncid), filename );
		NCERRX( ncmpi_open(MPI_COMM_WORLD, filecurrent, NC_WRITE, MPI_INFO_NULL,
		&ncid), filecurrent );

		// dimensions
		NCERRX( ncmpi_inq_dimid(ncid, NC_FRAME_STR, &frame_dim), NC_FRAME_STR );
		@@ -344,8 +362,8 @@ void DumpNetCDFMPIIO::openfile()
		if (singlefile_opened) return;
		singlefile_opened = 1;

		NCERRX( ncmpi_create(MPI_COMM_WORLD, filename, NC_64BIT_DATA,
		MPI_INFO_NULL, &ncid), filename );
		NCERRX( ncmpi_create(MPI_COMM_WORLD, filecurrent, NC_64BIT_DATA,
		MPI_INFO_NULL, &ncid), filecurrent );

		// dimensions
		NCERRX( ncmpi_def_dim(ncid, NC_FRAME_STR, NC_UNLIMITED, &frame_dim),
		@@ -577,6 +595,9 @@ void DumpNetCDFMPIIO::closefile()
		// append next time DumpNetCDFMPIIO::openfile is called
		append_flag = 1;
		// write to next frame upon next open
		if (multifile)
		framei = 1;
		else
		framei++;
		}
		}

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