Merge pull request #2252 from akohlmey/collected-small-changes (884355b3) · Commits · 郑智淋 / lammps

src/comm.cpp

+45 −56

Original line number	Diff line number	Diff line
		@@ -35,6 +35,7 @@
		#include "memory.h"
		#include "error.h"
		#include "update.h"
		#include "utils.h"
		#include "fmt/format.h"

		#ifdef _OPENMP
		@@ -103,12 +104,8 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
		MPI_Bcast(&nthreads,1,MPI_INT,0,world);
		if (!lmp->kokkos) omp_set_num_threads(nthreads);

		if (me == 0) {
		if (screen)
		fprintf(screen," using %d OpenMP thread(s) per MPI task\n",nthreads);
		if (logfile)
		fprintf(logfile," using %d OpenMP thread(s) per MPI task\n",nthreads);
		}
		if (me == 0)
		utils::logmesg(lmp,fmt::format(" using {} OpenMP thread(s) per MPI task\n",nthreads));
		#endif

		}
		@@ -563,20 +560,12 @@ void Comm::set_proc_grid(int outflag)
		// print 3d grid info to screen and logfile

		if (outflag && me == 0) {
		if (screen) {
		fprintf(screen," %d by %d by %d MPI processor grid\n",
		procgrid[0],procgrid[1],procgrid[2]);
		if (gridflag == NUMA \|\| gridflag == TWOLEVEL)
		fprintf(screen," %d by %d by %d core grid within node\n",
		coregrid[0],coregrid[1],coregrid[2]);
		}
		if (logfile) {
		fprintf(logfile," %d by %d by %d MPI processor grid\n",
		auto mesg = fmt::format(" {} by {} by {} MPI processor grid\n",
		procgrid[0],procgrid[1],procgrid[2]);
		if (gridflag == NUMA \|\| gridflag == TWOLEVEL)
		fprintf(logfile," %d by %d by %d core grid within node\n",
		mesg += fmt::format(" {} by {} by {} core grid within node\n",
		coregrid[0],coregrid[1],coregrid[2]);
		}
		utils::logmesg(lmp,mesg);
		}

		// print 3d grid details to outfile
		@@ -1223,42 +1212,42 @@ void Comm::rendezvous_stats(int n, int nout, int nrvous, int nrvous_out,
		int mbytes = 1024*1024;

		if (me == 0) {
		if (screen) {
		fprintf(screen,"Rendezvous balance and memory info: (tot,ave,max,min) \n");
		fmt::print(screen," input datum count: {} {} {} {}\n",
		std::string mesg = "Rendezvous balance and memory info: (tot,ave,max,min) \n";
		mesg += fmt::format(" input datum count: {} {} {} {}\n",
		size_in_all/insize,1.0*size_in_all/nprocs/insize,
		size_in_max/insize,size_in_min/insize);
		fprintf(screen," input data (MB): %g %g %g %g\n",
		mesg += fmt::format(" input data (MB): {:.6} {:.6} {:.6} {:.6}\n",
		1.0size_in_all/mbytes,1.0size_in_all/nprocs/mbytes,
		1.0size_in_max/mbytes,1.0size_in_min/mbytes);
		if (outsize)
		fmt::print(screen," output datum count: {} {} {} {}\n",
		mesg += fmt::format(" output datum count: {} {} {} {}\n",
		size_out_all/outsize,1.0*size_out_all/nprocs/outsize,
		size_out_max/outsize,size_out_min/outsize);
		else
		fprintf(screen," output datum count: %d %g %d %d\n",0,0.0,0,0);
		fprintf(screen," output data (MB): %g %g %g %g\n",
		mesg += fmt::format(" output datum count: {} {:.6} {} {}\n",0,0.0,0,0);

		mesg += fmt::format(" output data (MB): {:.6} {:.6} {:.6} {:.6}\n",
		1.0size_out_all/mbytes,1.0size_out_all/nprocs/mbytes,
		1.0size_out_max/mbytes,1.0size_out_min/mbytes);
		fmt::print(screen," input rvous datum count: {} {} {} {}\n",
		mesg += fmt::format(" input rvous datum count: {} {} {} {}\n",
		size_inrvous_all/insize,1.0*size_inrvous_all/nprocs/insize,
		size_inrvous_max/insize,size_inrvous_min/insize);
		fprintf(screen," input rvous data (MB): %g %g %g %g\n",
		mesg += fmt::format(" input rvous data (MB): {:.6} {:.6} {:.6} {:.6}\n",
		1.0size_inrvous_all/mbytes,1.0size_inrvous_all/nprocs/mbytes,
		1.0size_inrvous_max/mbytes,1.0size_inrvous_min/mbytes);
		if (outsize)
		fmt::print(screen," output rvous datum count: {} {} {} {}\n",
		mesg += fmt::format(" output rvous datum count: {} {} {} {}\n",
		size_outrvous_all/outsize,1.0*size_outrvous_all/nprocs/outsize,
		size_outrvous_max/outsize,size_outrvous_min/outsize);
		else
		fprintf(screen," output rvous datum count: %d %g %d %d\n",0,0.0,0,0);
		fprintf(screen," output rvous data (MB): %g %g %g %g\n",
		mesg += fmt::format(" output rvous datum count: {} {:.6} {} {}\n",0,0.0,0,0);
		mesg += fmt::format(" output rvous data (MB): {:.6} {:.6} {:.6} {:.6}\n",
		1.0size_outrvous_all/mbytes,1.0size_outrvous_all/nprocs/mbytes,
		1.0size_outrvous_max/mbytes,1.0size_outrvous_min/mbytes);
		fprintf(screen," rvous comm (MB): %g %g %g %g\n",
		mesg += fmt::format(" rvous comm (MB): {:.6} {:.6} {:.6} {:.6}\n",
		1.0size_comm_all/mbytes,1.0size_comm_all/nprocs/mbytes,
		1.0size_comm_max/mbytes,1.0size_comm_min/mbytes);
		}
		utils::logmesg(lmp,mesg);
		}
		}

src/compute_orientorder_atom.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -256,6 +256,7 @@ void ComputeOrientOrderAtom::compute_peratom()

		double **x = atom->x;
		int *mask = atom->mask;
		memset(&qnarray[0][0],0,nmaxncolsizeof(double));

		for (ii = 0; ii < inum; ii++) {
		i = ilist[ii];
		@@ -318,7 +319,6 @@ void ComputeOrientOrderAtom::compute_peratom()
		}

		calc_boop(rlist, ncount, qn, qlist, nqlist);

		}
		}
		}

src/fix_print.cpp

+2 −3

Original line number	Diff line number	Diff line
		@@ -182,10 +182,9 @@ void FixPrint::end_of_step()
		modify->addstep_compute(next_print);

		if (me == 0) {
		if (screenflag && screen) fprintf(screen,"%s\n",copy);
		if (screenflag && logfile) fprintf(logfile,"%s\n",copy);
		if (screenflag) utils::logmesg(lmp,std::string(copy) + "\n");
		if (fp) {
		fprintf(fp,"%s\n",copy);
		fmt::print(fp,"{}\n",copy);
		fflush(fp);
		}
		}

src/force.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -1020,13 +1020,13 @@ FILE Force::open_potential(const char name, int *auto_convert)
		std::string date = utils::get_potential_date(filepath, "potential");
		std::string units = utils::get_potential_units(filepath, "potential");

		if(!date.empty()) {
		if(!date.empty() && (comm->me == 0)) {
		utils::logmesg(lmp, fmt::format("Reading potential file {} "
		"with DATE: {}\n", name, date));
		}

		if (auto_convert == nullptr) {
		if (!units.empty() && (units != unit_style)) {
		if (!units.empty() && (units != unit_style) && (comm->me == 0)) {
		error->one(FLERR, fmt::format("Potential file {} requires {} units "
		"but {} units are in use", name, units,
		unit_style));
		@@ -1049,7 +1049,7 @@ FILE Force::open_potential(const char name, int *auto_convert)
		return nullptr;
		}
		}
		if (*auto_convert != utils::NOCONVERT)
		if ((*auto_convert != utils::NOCONVERT) && (comm->me == 0))
		lmp->error->warning(FLERR, fmt::format("Converting potential file in "
		"{} units to {} units",
		units, unit_style));

src/kspace.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -310,7 +310,7 @@ void KSpace::qsum_qsq(int warning_flag)

		if (fabs(qsum) > SMALL) {
		std::string message = fmt::format("System is not charge neutral, net "
		"charge = {}",qsum);
		"charge = {:.8}",qsum);
		if (!warn_nonneutral) error->all(FLERR,message);
		if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,message);
		warn_nonneutral = 2;

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