update output formatting of info command (40a05300) · Commits · 郑智淋 / lammps

src/info.cpp

+152 −149

Original line number	Diff line number	Diff line
		@@ -265,7 +265,7 @@ void Info::command(int narg, char **arg)

		fputs("\nInfo-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info\n",out);
		time_t now = time(NULL);
		fprintf(out,"Printed on %s\n",ctime(&now));
		fmt::print(out,"Printed on {}\n",ctime(&now));

		if (flags & CONFIG) {
		fmt::print(out,"\nLAMMPS version: {} / {}\n",
		@@ -302,17 +302,15 @@ void Info::command(int narg, char **arg)
		fputs("-DLAMMPS_SMALLSMALL\n",out);
		#endif

		const char *pkg;
		int ncword, ncline = 0;

		fputs("\nInstalled packages:\n\n",out);
		for (int i = 0; NULL != (pkg = lmp->installed_packages[i]); ++i) {
		ncword = strlen(pkg);
		for (const char *pkg = lmp->installed_packages; pkg != nullptr; ++pkg) {
		ncword = strlen(*pkg);
		if (ncline + ncword > 78) {
		ncline = 0;
		fputs("\n",out);
		}
		fprintf(out,"%s ",pkg);
		fmt::print(out,"{} ",*pkg);
		ncline += ncword + 1;
		}
		fputs("\n",out);
		@@ -320,7 +318,7 @@ void Info::command(int narg, char **arg)

		if (flags & MEMORY) {

		fprintf(out,"\nMemory allocation information (MPI rank 0):\n\n");
		fputs("\nMemory allocation information (MPI rank 0):\n\n",out);

		bigint bytes = 0;
		bytes += atom->memory_usage();
		@@ -332,26 +330,26 @@ void Info::command(int narg, char **arg)
		for (int i = 0; i < output->ndump; i++)
		bytes += output->dump[i]->memory_usage();
		double mbytes = bytes/1024.0/1024.0;
		fprintf(out,"Total dynamically allocated memory: %.4g Mbyte\n",mbytes);
		fmt::print(out,"Total dynamically allocated memory: {:.4} Mbyte\n",mbytes);

		#if defined(_WIN32)
		HANDLE phandle = GetCurrentProcess();
		PROCESS_MEMORY_COUNTERS_EX pmc;
		GetProcessMemoryInfo(phandle,(PROCESS_MEMORY_COUNTERS *)&pmc,sizeof(pmc));
		fprintf(out,"Non-shared memory use: %.4g Mbyte\n",
		fmt::print(out,"Non-shared memory use: {:.4} Mbyte\n",
		(double)pmc.PrivateUsage/1048576.0);
		fprintf(out,"Maximum working set size: %.4g Mbyte\n",
		fmt::print(out,"Maximum working set size: {:.4} Mbyte\n",
		(double)pmc.PeakWorkingSetSize/1048576.0);
		#else
		#if defined(__linux__)
		struct mallinfo mi;
		mi = mallinfo();
		fprintf(out,"Current reserved memory pool size: %.4g Mbyte\n",
		fmt::print(out,"Current reserved memory pool size: {:.4} Mbyte\n",
		(double)mi.uordblks/1048576.0+(double)mi.hblkhd/1048576.0);
		#endif
		struct rusage ru;
		if (getrusage(RUSAGE_SELF, &ru) == 0) {
		fprintf(out,"Maximum resident set size: %.4g Mbyte\n",
		fmt::print(out,"Maximum resident set size: {:.4} Mbyte\n",
		(double)ru.ru_maxrss/1024.0);
		}
		#endif
		@@ -376,85 +374,84 @@ void Info::command(int narg, char **arg)
		comm->get_comm_cutoff());

		if (comm->mode == 1) {
		fprintf(out,"Communication mode = multi\n");
		fputs("Communication mode = multi\n",out);
		double cut;
		for (int i=1; i <= atom->ntypes && neighbor->cuttype; ++i) {
		cut = neighbor->cuttype[i];
		if (comm->cutusermulti) cut = MAX(cut,comm->cutusermulti[i]);
		fprintf(out,"Communication cutoff for type %d = %g\n", i, cut);
		fmt::print(out,"Communication cutoff for type {} = {:.8}\n", i, cut);
		}
		}
		fprintf(out,"Nprocs = %d, Nthreads = %d\n",
		comm->nprocs, comm->nthreads);
		fmt::print(out,"Nprocs = {}, Nthreads = {}\n",comm->nprocs,comm->nthreads);
		if (domain->box_exist)
		fprintf(out,"Processor grid = %d x %d x %d\n",comm->procgrid[0],
		fmt::print(out,"Processor grid = {} x {} x {}\n",comm->procgrid[0],
		comm->procgrid[1], comm->procgrid[2]);
		}

		if (flags & SYSTEM) {
		fprintf(out,"\nSystem information:\n");
		fprintf(out,"Units = %s\n", update->unit_style);
		fprintf(out,"Atom style = %s\n", atom->atom_style);
		fprintf(out,"Atom map = %s\n", mapstyles[atom->map_style]);
		fputs("\nSystem information:\n",out);
		fmt::print(out,"Units = {}\n", update->unit_style);
		fmt::print(out,"Atom style = {}\n", atom->atom_style);
		fmt::print(out,"Atom map = {}\n", mapstyles[atom->map_style]);
		if (atom->molecular > 0) {
		const char *msg;
		msg = (atom->molecular == 2) ? "template" : "standard";
		fprintf(out,"Molecule type = %s\n",msg);
		fmt::print(out,"Molecule type = {}\n",msg);
		}
		fprintf(out,"Atoms = " BIGINT_FORMAT ", types = %d, style = %s\n",
		fmt::print(out,"Atoms = {:12}, types = {:8d}, style = {}\n",
		atom->natoms, atom->ntypes, force->pair_style);

		if (force->pair && utils::strmatch(force->pair_style,"^hybrid")) {
		PairHybrid hybrid = (PairHybrid )force->pair;
		fprintf(out,"Hybrid sub-styles:");
		fmt::print(out,"Hybrid sub-styles:");
		for (int i=0; i < hybrid->nstyles; ++i)
		fprintf(out," %s", hybrid->keywords[i]);
		fmt::print(out," {}", hybrid->keywords[i]);
		fputc('\n',out);
		}
		if (atom->molecular > 0) {
		const char *msg;
		msg = force->bond_style ? force->bond_style : "none";
		fprintf(out,"Bonds = " BIGINT_FORMAT ", types = %d, style = %s\n",
		fmt::print(out,"Bonds = {:12}, types = {:8}, style = {}\n",
		atom->nbonds, atom->nbondtypes, msg);

		msg = force->angle_style ? force->angle_style : "none";
		fprintf(out,"Angles = " BIGINT_FORMAT ", types = %d, style = %s\n",
		fmt::print(out,"Angles = {:12}, types = {:8}, style = {}\n",
		atom->nangles, atom->nangletypes, msg);

		msg = force->dihedral_style ? force->dihedral_style : "none";
		fprintf(out,"Dihedrals = " BIGINT_FORMAT ", types = %d, style = %s\n",
		fmt::print(out,"Dihedrals = {:12}, types = {:8}, style = {}\n",
		atom->ndihedrals, atom->ndihedraltypes, msg);

		msg = force->improper_style ? force->improper_style : "none";
		fprintf(out,"Impropers = " BIGINT_FORMAT ", types = %d, style = %s\n",
		fmt::print(out,"Impropers = {:12}, types = {:8}, style = {}\n",
		atom->nimpropers, atom->nimpropertypes, msg);

		const double * const special_lj = force->special_lj;
		const double * const special_coul = force->special_coul;

		fprintf(out,"Special bond factors lj = %-10g %-10g %-10g\n"
		"Special bond factors coul = %-10g %-10g %-10g\n",
		fmt::print(out,"Special bond factors lj = {:<8} {:<8} {:<8}\n"
		"Special bond factors coul = {:<8} {:<8} {:<8}\n",
		special_lj[1],special_lj[2],special_lj[3],
		special_coul[1],special_coul[2],special_coul[3]);
		}

		fprintf(out,"Kspace style = %s\n",
		fmt::print(out,"Kspace style = {}\n",
		force->kspace ? force->kspace_style : "none");

		if (domain->box_exist) {
		fprintf(out,"\nDimensions = %d\n",domain->dimension);
		fprintf(out,"%s box = %g x %g x %g\n",
		fmt::print(out,"\nDimensions = {}\n",domain->dimension);
		fmt::print(out,"{} box = {:.8} x {:.8} x {:.8}\n",
		domain->triclinic ? "Triclinic" : "Orthogonal",
		domain->xprd, domain->yprd, domain->zprd);
		fprintf(out,"Boundaries = %c,%c %c,%c %c,%c\n",
		fmt::print(out,"Boundaries = {},{} {},{} {},{}\n",
		bstyles[domain->boundary[0][0]],bstyles[domain->boundary[0][1]],
		bstyles[domain->boundary[1][0]],bstyles[domain->boundary[1][1]],
		bstyles[domain->boundary[2][0]],bstyles[domain->boundary[2][1]]);
		fprintf(out,"xlo, xhi = %g, %g\n", domain->boxlo[0], domain->boxhi[0]);
		fprintf(out,"ylo, yhi = %g, %g\n", domain->boxlo[1], domain->boxhi[1]);
		fprintf(out,"zlo, zhi = %g, %g\n", domain->boxlo[2], domain->boxhi[2]);
		fmt::print(out,"xlo, xhi = {:.8}, {:.8}\n", domain->boxlo[0], domain->boxhi[0]);
		fmt::print(out,"ylo, yhi = {:.8}, {:.8}\n", domain->boxlo[1], domain->boxhi[1]);
		fmt::print(out,"zlo, zhi = {:.8}, {:.8}\n", domain->boxlo[2], domain->boxhi[2]);
		if (domain->triclinic)
		fprintf(out,"Xy, xz, yz = %g, %g, %g\n",
		fmt::print(out,"Xy, xz, yz = {:.8}, {:.8}, {:.8}\n",
		domain->xy, domain->xz, domain->yz);
		} else {
		fputs("\nBox has not yet been created\n",out);
		@@ -464,12 +461,12 @@ void Info::command(int narg, char **arg)
		if (domain->box_exist && (flags & COEFFS)) {
		Pair *pair=force->pair;

		fprintf(out,"\nCoeff information:\n");
		fputs("\nCoeff status information:\n",out);
		if (pair) {
		fprintf(out,"Pair Coeffs:\n");
		fputs("\nPair Coeffs:\n",out);
		for (int i=1; i <= atom->ntypes; ++i)
		for (int j=i; j <= atom->ntypes; ++j) {
		fprintf(out,"%3d %3d :",i,j);
		fmt::print(out,"{:6d} {:6d}:",i,j);
		if (pair->allocated && pair->setflag[i][j]) fputs(" is set\n",out);
		else fputs(" is not set\n",out);
		}
		@@ -478,9 +475,9 @@ void Info::command(int narg, char **arg)
		Bond *bond=force->bond;

		if (bond) {
		fprintf(out,"Bond Coeffs:\n");
		fputs("\nBond Coeffs:\n",out);
		for (int i=1; i <= atom->nbondtypes; ++i) {
		fprintf(out,"%3d :",i);
		fmt::print(out,"{:6d}:",i);
		if (bond->allocated && bond->setflag[i]) fputs(" is set\n",out);
		else fputs (" is not set\n",out);
		}
		@@ -490,9 +487,9 @@ void Info::command(int narg, char **arg)
		Angle *angle=force->angle;

		if (angle) {
		fprintf(out,"Angle Coeffs:\n");
		fputs("\nAngle Coeffs:\n",out);
		for (int i=1; i <= atom->nangletypes; ++i) {
		fprintf(out,"%3d :",i);
		fmt::print(out,"{:6d}:",i);
		if (angle->allocated && angle->setflag[i]) fputs(" is set\n",out);
		else fputs (" is not set\n",out);
		}
		@@ -502,9 +499,9 @@ void Info::command(int narg, char **arg)
		Dihedral *dihedral=force->dihedral;

		if (dihedral) {
		fprintf(out,"Dihedral Coeffs:\n");
		fputs("\nDihedral Coeffs:\n",out);
		for (int i=1; i <= atom->ndihedraltypes; ++i) {
		fprintf(out,"%3d :",i);
		fmt::print(out,"{:6d}:",i);
		if (dihedral->allocated && dihedral->setflag[i]) fputs(" is set\n",out);
		else fputs (" is not set\n",out);
		}
		@@ -514,9 +511,9 @@ void Info::command(int narg, char **arg)
		Improper *b=force->improper;

		if (b) {
		fprintf(out,"Improper Coeffs:\n");
		fputs("\nImproper Coeffs:\n",out);
		for (int i=1; i <= atom->nimpropertypes; ++i) {
		fprintf(out,"%3d :",i);
		fmt::print(out,"{:6d}:",i);
		if (b->allocated && b->setflag[i]) fputs(" is set\n",out);
		else fputs (" is not set\n",out);
		}
		@@ -528,10 +525,10 @@ void Info::command(int narg, char **arg)
		int ngroup = group->ngroup;
		char **names = group->names;
		int *dynamic = group->dynamic;
		fprintf(out,"\nGroup information:\n");
		fputs("\nGroup information:\n",out);
		for (int i=0; i < ngroup; ++i) {
		if (names[i])
		fprintf(out,"Group[%2d]: %s (%s)\n",
		fmt::print(out,"Group[{:2d}]: {:16} ({})\n",
		i, names[i], dynamic[i] ? "dynamic" : "static");
		}
		}
		@@ -539,17 +536,18 @@ void Info::command(int narg, char **arg)
		if (flags & REGIONS) {
		int nreg = domain->nregion;
		Region **regs = domain->regions;
		fprintf(out,"\nRegion information:\n");
		fputs("\nRegion information:\n",out);
		for (int i=0; i < nreg; ++i) {
		fprintf(out,"Region[%3d]: %s, style = %s, side = %s\n",
		i, regs[i]->id, regs[i]->style,
		fmt::print(out,"Region[{:3d}]: {:16} style = {:16} side = {}\n",
		i, std::string(regs[i]->id)+',',
		std::string(regs[i]->style)+',',
		regs[i]->interior ? "in" : "out");
		if (regs[i]->bboxflag)
		fprintf(out," Boundary: lo %g %g %g hi %g %g %g\n",
		fmt::print(out," Boundary: lo {:.8} {:.8} {:.8} hi {:.8} {:.8} {:.8}\n",
		regs[i]->extent_xlo, regs[i]->extent_ylo,
		regs[i]->extent_zlo, regs[i]->extent_xhi,
		regs[i]->extent_yhi, regs[i]->extent_zhi);
		else fprintf(out," No Boundary\n");
		else fputs(" No Boundary\n",out);
		}
		}

		@@ -557,10 +555,11 @@ void Info::command(int narg, char **arg)
		int ncompute = modify->ncompute;
		Compute **compute = modify->compute;
		char **names = group->names;
		fprintf(out,"\nCompute information:\n");
		fputs("\nCompute information:\n",out);
		for (int i=0; i < ncompute; ++i) {
		fprintf(out,"Compute[%3d]: %s, style = %s, group = %s\n",
		i, compute[i]->id, compute[i]->style,
		fmt::print(out,"Compute[{:3d}]: {:16} style = {:16} group = {}\n",
		i, std::string(compute[i]->id)+',',
		std::string(compute[i]->style)+',',
		names[compute[i]->igroup]);
		}
		}
		@@ -571,15 +570,17 @@ void Info::command(int narg, char **arg)
		int *nevery = output->every_dump; \
		char **vnames = output->var_dump;
		char **names = group->names;
		fprintf(out,"\nDump information:\n");
		fputs("\nDump information:\n",out);
		for (int i=0; i < ndump; ++i) {
		fprintf(out,"Dump[%3d]: %s, file = %s, style = %s, group = %s, ",
		i, dump[i]->id, dump[i]->filename,
		dump[i]->style, names[dump[i]->igroup]);
		fmt::print(out,"Dump[{:3d}]: {:16} file = {:16} style = {:16} group = {:16} ",
		i, std::string(dump[i]->id)+',',
		std::string(dump[i]->filename)+',',
		std::string(dump[i]->style)+',',
		std::string(names[dump[i]->igroup])+',');
		if (nevery[i]) {
		fprintf(out,"every = %d\n", nevery[i]);
		fmt::print(out,"every = {}\n", nevery[i]);
		} else {
		fprintf(out,"every = %s\n", vnames[i]);
		fmt::print(out,"every = {}\n", vnames[i]);
		}
		}
		}
		@@ -588,10 +589,12 @@ void Info::command(int narg, char **arg)
		int nfix = modify->nfix;
		Fix **fix = modify->fix;
		char **names = group->names;
		fprintf(out,"\nFix information:\n");
		fputs("\nFix information:\n",out);
		for (int i=0; i < nfix; ++i) {
		fprintf(out,"Fix[%3d]: %s, style = %s, group = %s\n",
		i, fix[i]->id, fix[i]->style, names[fix[i]->igroup]);
		fmt::print(out, "Fix[{:3d}]: {:16} style = {:16} group = {}\n",
		i,std::string(fix[i]->id)+',',
		std::string(fix[i]->style)+',',
		names[fix[i]->igroup]);
		}
		}

		@@ -600,19 +603,20 @@ void Info::command(int narg, char **arg)
		int *style = input->variable->style;
		char **names = input->variable->names;
		char ***data = input->variable->data;
		fprintf(out,"\nVariable information:\n");
		fputs("\nVariable information:\n",out);
		for (int i=0; i < nvar; ++i) {
		int ndata = 1;
		fprintf(out,"Variable[%3d]: %-10s, style = %-10s, def =",
		i,names[i],varstyles[style[i]]);
		fmt::print(out,"Variable[{:3d}]: {:16} style = {:16} def =",
		i,std::string(names[i])+',',
		std::string(varstyles[style[i]])+',');
		if (style[i] == INTERNAL) {
		fprintf(out,"%g\n",input->variable->dvalue[i]);
		fmt::print(out,"{:.8}\n",input->variable->dvalue[i]);
		continue;
		}
		if ((style[i] != LOOP) && (style[i] != ULOOP))
		ndata = input->variable->num[i];
		for (int j=0; j < ndata; ++j)
		fprintf(out," %s",data[i][j]);
		fmt::print(out," {}",data[i][j]);
		fputs("\n",out);
		}
		}
		@@ -646,9 +650,9 @@ void Info::command(int narg, char **arg)
		wallclock = (wallclock - walls) / 60.0;
		wallm = fmod(wallclock,60.0);
		wallh = (wallclock - wallm) / 60.0;
		fprintf(out,"\nTotal time information (MPI rank 0):\n"
		" CPU time: %4d:%02d:%02d\n"
		" Wall time: %4d:%02d:%02d\n",
		fmt::print(out,"\nTotal time information (MPI rank 0):\n"
		" CPU time: {:4d}:{:02d}:{:02d}\n"
		" Wall time: {:4d}:{:02d}:{:02d}\n",
		cpuh,cpum,cpus,wallh,wallm,walls);
		}

		@@ -663,11 +667,10 @@ void Info::command(int narg, char **arg)
		fclose(out);
		}


		void Info::available_styles(FILE * out, int flags)
		{

		fprintf(out,"\nStyles information:\n");
		fputs("\nStyles information:\n",out);

		if(flags & ATOM_STYLES) atom_styles(out);
		if(flags & INTEGRATE_STYLES) integrate_styles(out);
		@@ -687,100 +690,100 @@ void Info::available_styles(FILE * out, int flags)

		void Info::atom_styles(FILE *out)
		{
		fprintf(out, "\nAtom styles:\n");
		fputs("\nAtom styles:\n",out);
		print_columns(out, atom->avec_map);
		fprintf(out, "\n\n\n");
		fputs("\n\n\n",out);
		}

		void Info::integrate_styles(FILE *out)
		{
		fprintf(out, "\nIntegrate styles:\n");
		fputs("\nIntegrate styles:\n",out);
		print_columns(out, update->integrate_map);
		fprintf(out, "\n\n\n");
		fputs("\n\n\n",out);
		}

		void Info::minimize_styles(FILE *out)
		{
		fprintf(out, "\nMinimize styles:\n");
		fputs("\nMinimize styles:\n",out);
		print_columns(out, update->minimize_map);
		fprintf(out, "\n\n\n");
		fputs("\n\n\n",out);
		}

		void Info::pair_styles(FILE *out)
		{
		fprintf(out, "\nPair styles:\n");
		fputs("\nPair styles:\n",out);
		print_columns(out, force->pair_map);
		fprintf(out, "\n\n\n");
		fputs("\n\n\n",out);
		}

		void Info::bond_styles(FILE *out)
		{
		fprintf(out, "\nBond styles:\n");
		fputs("\nBond styles:\n",out);
		print_columns(out, force->bond_map);
		fprintf(out, "\n\n\n");
		fputs("\n\n\n",out);
		}

		void Info::angle_styles(FILE *out)
		{
		fprintf(out, "\nAngle styles:\n");
		fputs("\nAngle styles:\n",out);
		print_columns(out, force->angle_map);
		fprintf(out, "\n\n\n");
		fputs("\n\n\n",out);
		}

		void Info::dihedral_styles(FILE *out)
		{
		fprintf(out, "\nDihedral styles:\n");
		fputs("\nDihedral styles:\n",out);
		print_columns(out, force->dihedral_map);
		fprintf(out, "\n\n\n");
		fputs("\n\n\n",out);
		}

		void Info::improper_styles(FILE *out)
		{
		fprintf(out, "\nImproper styles:\n");
		fputs("\nImproper styles:\n",out);
		print_columns(out, force->improper_map);
		fprintf(out, "\n\n\n");
		fputs("\n\n\n",out);
		}

		void Info::kspace_styles(FILE *out)
		{
		fprintf(out, "\nKSpace styles:\n");
		fputs("\nKSpace styles:\n",out);
		print_columns(out, force->kspace_map);
		fprintf(out, "\n\n\n");
		fputs("\n\n\n",out);
		}

		void Info::fix_styles(FILE *out)
		{
		fprintf(out, "\nFix styles:\n");
		fputs("\nFix styles:\n",out);
		print_columns(out, modify->fix_map);
		fprintf(out, "\n\n\n");
		fputs("\n\n\n",out);
		}

		void Info::compute_styles(FILE *out)
		{
		fprintf(out, "\nCompute styles:\n");
		fputs("\nCompute styles:\n",out);
		print_columns(out, modify->compute_map);
		fprintf(out, "\n\n\n");
		fputs("\n\n\n",out);
		}

		void Info::region_styles(FILE *out)
		{
		fprintf(out, "\nRegion styles:\n");
		fputs("\nRegion styles:\n",out);
		print_columns(out, domain->region_map);
		fprintf(out, "\n\n\n");
		fputs("\n\n\n",out);
		}

		void Info::dump_styles(FILE *out)
		{
		fprintf(out, "\nDump styles:\n");
		fputs("\nDump styles:\n",out);
		print_columns(out,output->dump_map);
		fprintf(out, "\n\n\n");
		fputs("\n\n\n",out);
		}

		void Info::command_styles(FILE *out)
		{
		fprintf(out, "\nCommand styles (add-on input script commands):\n");
		fputs("\nCommand styles (add-on input script commands):\n",out);
		print_columns(out, input->command_map);
		fprintf(out, "\n\n\n");
		fputs("\n\n\n",out);
		}

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