more output simplification with fmtlib, std::string, and utils::logmesg() (f2a4d12f) · Commits · 郑智淋 / lammps

src/min.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -210,7 +210,7 @@ void Min::init()
		void Min::setup(int flag)
		{
		if (comm->me == 0 && screen) {
		fprintf(screen,"Setting up %s style minimization ...\n",
		fmt::print(screen,"Setting up {} style minimization ...\n",
		update->minimize_style);
		if (flag) {
		fmt::print(screen," Unit style : {}\n", update->unit_style);

src/modify.cpp

+16 −44

Original line number	Diff line number	Diff line
		@@ -908,16 +908,10 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
		fix[ifix]->restart(state_restart_global[i]);
		used_restart_global[i] = 1;
		fix[ifix]->restart_reset = 1;
		if (comm->me == 0) {
		if (screen)
		fprintf(screen,"Resetting global fix info from restart file:\n");
		if (logfile)
		fprintf(logfile,"Resetting global fix info from restart file:\n");
		if (screen) fprintf(screen," fix style: %s, fix ID: %s\n",
		fix[ifix]->style,fix[ifix]->id);
		if (logfile) fprintf(logfile," fix style: %s, fix ID: %s\n",
		fix[ifix]->style,fix[ifix]->id);
		}
		if (comm->me == 0)
		utils::logmesg(lmp,fmt::format("Resetting global fix info from restart file:\n"
		" fix style: {}, fix ID: {}\n",
		fix[ifix]->style,fix[ifix]->id));
		}

		// check if Fix is in restart_peratom list
		@@ -930,16 +924,10 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
		for (int j = 0; j < atom->nlocal; j++)
		fix[ifix]->unpack_restart(j,index_restart_peratom[i]);
		fix[ifix]->restart_reset = 1;
		if (comm->me == 0) {
		if (screen)
		fprintf(screen,"Resetting peratom fix info from restart file:\n");
		if (logfile)
		fprintf(logfile,"Resetting peratom fix info from restart file:\n");
		if (screen) fprintf(screen," fix style: %s, fix ID: %s\n",
		fix[ifix]->style,fix[ifix]->id);
		if (logfile) fprintf(logfile," fix style: %s, fix ID: %s\n",
		fix[ifix]->style,fix[ifix]->id);
		}
		if (comm->me == 0)
		utils::logmesg(lmp,fmt::format("Resetting peratom fix info from restart file:\n"
		" fix style: {}, fix ID: {}\n",
		fix[ifix]->style,fix[ifix]->id));
		}

		// increment nfix (if new)
		@@ -1505,21 +1493,13 @@ void Modify::restart_deallocate(int flag)
		for (i = 0; i < nfix_restart_global; i++)
		if (used_restart_global[i] == 0) break;
		if (i == nfix_restart_global) {
		if (screen)
		fprintf(screen,"All restart file global fix info "
		"was re-assigned\n");
		if (logfile)
		fprintf(logfile,"All restart file global fix info "
		"was re-assigned\n");
		utils::logmesg(lmp,"All restart file global fix info was re-assigned\n");
		} else {
		if (screen) fprintf(screen,"Unused restart file global fix info:\n");
		if (logfile) fprintf(logfile,"Unused restart file global fix info:\n");
		utils::logmesg(lmp,"Unused restart file global fix info:\n");
		for (i = 0; i < nfix_restart_global; i++) {
		if (used_restart_global[i]) continue;
		if (screen) fprintf(screen," fix style: %s, fix ID: %s\n",
		style_restart_global[i],id_restart_global[i]);
		if (logfile) fprintf(logfile," fix style: %s, fix ID: %s\n",
		style_restart_global[i],id_restart_global[i]);
		utils::logmesg(lmp,fmt::format(" fix style: {}, fix ID: {}\n",
		style_restart_global[i],id_restart_global[i]));
		}
		}
		}
		@@ -1541,21 +1521,13 @@ void Modify::restart_deallocate(int flag)
		for (i = 0; i < nfix_restart_peratom; i++)
		if (used_restart_peratom[i] == 0) break;
		if (i == nfix_restart_peratom) {
		if (screen)
		fprintf(screen,"All restart file peratom fix info "
		"was re-assigned\n");
		if (logfile)
		fprintf(logfile,"All restart file peratom fix info "
		"was re-assigned\n");
		utils::logmesg(lmp,"All restart file peratom fix info was re-assigned\n");
		} else {
		if (screen) fprintf(screen,"Unused restart file peratom fix info:\n");
		if (logfile) fprintf(logfile,"Unused restart file peratom fix info:\n");
		utils::logmesg(lmp,"Unused restart file peratom fix info:\n");
		for (i = 0; i < nfix_restart_peratom; i++) {
		if (used_restart_peratom[i]) continue;
		if (screen) fprintf(screen," fix style: %s, fix ID: %s\n",
		style_restart_peratom[i],id_restart_peratom[i]);
		if (logfile) fprintf(logfile," fix style: %s, fix ID: %s\n",
		style_restart_peratom[i],id_restart_peratom[i]);
		utils::logmesg(lmp,fmt::format(" fix style: {}, fix ID: {}\n",
		style_restart_peratom[i],id_restart_peratom[i]));
		}
		}
		}

src/molecule.cpp

+11 −18

Original line number	Diff line number	Diff line
		@@ -146,24 +146,17 @@ Molecule::Molecule(LAMMPS lmp, int narg, char *arg, int &index) :

		// stats

		if (me == 0) {
		if (screen)
		fprintf(screen,"Read molecule template %s:\n %d molecules\n"
		" %d atoms with max type %d\n %d bonds with max type %d\n"
		" %d angles with max type %d\n %d dihedrals with max type %d\n"
		" %d impropers with max type %d\n",
		id,nmolecules,natoms,ntypes,
		nbonds,nbondtypes,nangles,nangletypes,
		ndihedrals,ndihedraltypes,nimpropers,nimpropertypes);
		if (logfile)
		fprintf(logfile,"Read molecule template %s:\n %d molecules\n"
		" %d atoms with max type %d\n %d bonds with max type %d\n"
		" %d angles with max type %d\n %d dihedrals with max type %d\n"
		" %d impropers with max type %d\n",
		if (me == 0)
		utils::logmesg(lmp,fmt::format("Read molecule template {}:\n"
		" {} molecules\n"
		" {} atoms with max type {}\n"
		" {} bonds with max type {}\n"
		" {} angles with max type {}\n"
		" {} dihedrals with max type {}\n"
		" {} impropers with max type {}\n",
		id,nmolecules,natoms,ntypes,
		nbonds,nbondtypes,nangles,nangletypes,
		ndihedrals,ndihedraltypes,nimpropers,nimpropertypes);
		}
		ndihedrals,ndihedraltypes,nimpropers,nimpropertypes));
		}

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

src/neighbor.cpp

+83 −103

Original line number	Diff line number	Diff line
		@@ -47,6 +47,7 @@
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace NeighConst;
		@@ -1439,7 +1440,6 @@ void Neighbor::print_pairwise_info()
		{
		int i,m;
		NeighRequest *rq;
		FILE *out;

		const double cutghost = MAX(cutneighmax,comm->cutghostuser);

		@@ -1461,110 +1461,90 @@ void Neighbor::print_pairwise_info()
		else nperpetual++;
		}

		for (m = 0; m < 2; m++) {
		if (m == 0) out = screen;
		else out = logfile;

		if (out) {
		fprintf(out,"Neighbor list info ...\n");
		fprintf(out," update every %d steps, delay %d steps, check %s\n",
		std::string out = "Neighbor list info ...\n";
		out += fmt::format(" update every {} steps, delay {} steps, check {}\n",
		every,delay,dist_check ? "yes" : "no");
		fprintf(out," max neighbors/atom: %d, page size: %d\n",
		out += fmt::format(" max neighbors/atom: {}, page size: {}\n",
		oneatom, pgsize);
		fprintf(out," master list distance cutoff = %g\n",cutneighmax);
		fprintf(out," ghost atom cutoff = %g\n",cutghost);
		out += fmt::format(" master list distance cutoff = {}\n",cutneighmax);
		out += fmt::format(" ghost atom cutoff = {}\n",cutghost);
		if (style != Neighbor::NSQ)
		fprintf(out," binsize = %g, bins = %g %g %g\n",binsize,
		out += fmt::format(" binsize = {}, bins = {} {} {}\n",binsize,
		ceil(bbox[0]/binsize), ceil(bbox[1]/binsize),
		ceil(bbox[2]/binsize));

		fprintf(out," %d neighbor lists, "
		"perpetual/occasional/extra = %d %d %d\n",
		out += fmt::format(" {} neighbor lists, perpetual/occasional/extra = {} {} {}\n",
		nlist,nperpetual,noccasional,nextra);

		for (i = 0; i < nlist; i++) {
		rq = requests[i];
		if (rq->pair) {
		char pname = force->pair_match_ptr((Pair ) rq->requestor);
		fprintf(out," (%d) pair %s",i+1,pname);
		out += fmt::format(" ({}) pair {}",i+1,pname);
		} else if (rq->fix) {
		fprintf(out," (%d) fix %s",i+1,((Fix *) rq->requestor)->style);
		out += fmt::format(" ({}) fix {}",i+1,((Fix *) rq->requestor)->style);
		} else if (rq->compute) {
		fprintf(out," (%d) compute %s",i+1,
		((Compute *) rq->requestor)->style);
		out += fmt::format(" ({}) compute {}",i+1,((Compute *) rq->requestor)->style);
		} else if (rq->command) {
		fprintf(out," (%d) command %s",i+1,rq->command_style);
		out += fmt::format(" ({}) command {}",i+1,rq->command_style);
		} else if (rq->neigh) {
		fprintf(out," (%d) neighbor class addition",i+1);
		out += fmt::format(" ({}) neighbor class addition",i+1);
		}

		if (rq->occasional) fprintf(out,", occasional");
		else fprintf(out,", perpetual");
		if (rq->occasional) out += ", occasional";
		else out += ", perpetual";

		// order these to get single output of most relevant

		if (rq->copy)
		fprintf(out,", copy from (%d)",rq->copylist+1);
		out += fmt::format(", copy from ({})",rq->copylist+1);
		else if (rq->halffull)
		fprintf(out,", half/full from (%d)",rq->halffulllist+1);
		out += fmt::format(", half/full from ({})",rq->halffulllist+1);
		else if (rq->skip)
		fprintf(out,", skip from (%d)",rq->skiplist+1);

		fprintf(out,"\n");
		out += fmt::format(", skip from ({})",rq->skiplist+1);
		out += "\n";

		// list of neigh list attributes

		fprintf(out," attributes: ");
		if (rq->half) fprintf(out,"half");
		else if (rq->full) fprintf(out,"full");
		out += " attributes: ";
		if (rq->half) out += "half";
		else if (rq->full) out += "full";

		if (rq->newton == 0) {
		if (force->newton_pair) fprintf(out,", newton on");
		else fprintf(out,", newton off");
		} else if (rq->newton == 1) fprintf(out,", newton on");
		else if (rq->newton == 2) fprintf(out,", newton off");

		if (rq->ghost) fprintf(out,", ghost");
		if (rq->size) fprintf(out,", size");
		if (rq->history) fprintf(out,", history");
		if (rq->granonesided) fprintf(out,", onesided");
		if (rq->respamiddle) fprintf(out,", respa outer/middle/inner");
		else if (rq->respainner) fprintf(out,", respa outer/inner");
		if (rq->bond) fprintf(out,", bond");
		if (rq->omp) fprintf(out,", omp");
		if (rq->intel) fprintf(out,", intel");
		if (rq->kokkos_device) fprintf(out,", kokkos_device");
		if (rq->kokkos_host) fprintf(out,", kokkos_host");
		if (rq->ssa) fprintf(out,", ssa");
		if (rq->cut) fprintf(out,", cut %g",rq->cutoff);
		if (rq->off2on) fprintf(out,", off2on");
		fprintf(out,"\n");

		fprintf(out," ");
		if (lists[i]->pair_method == 0) fprintf(out,"pair build: none\n");
		else fprintf(out,"pair build: %s\n",pairnames[lists[i]->pair_method-1]);

		fprintf(out," ");
		if (lists[i]->stencil_method == 0) fprintf(out,"stencil: none\n");
		else fprintf(out,"stencil: %s\n",
		stencilnames[lists[i]->stencil_method-1]);

		fprintf(out," ");
		if (lists[i]->bin_method == 0) fprintf(out,"bin: none\n");
		else fprintf(out,"bin: %s\n",binnames[lists[i]->bin_method-1]);
		}

		/*
		fprintf(out," %d stencil methods\n",nstencil);
		for (i = 0; i < nstencil; i++)
		fprintf(out," (%d) %s\n",
		i+1,stencilnames[neigh_stencil[i]->istyle-1]);

		fprintf(out," %d bin methods\n",nbin);
		for (i = 0; i < nbin; i++)
		fprintf(out," (%d) %s\n",i+1,binnames[neigh_bin[i]->istyle-1]);
		*/
		}
		if (force->newton_pair) out += ", newton on";
		else out += ", newton off";
		} else if (rq->newton == 1) out += ", newton on";
		else if (rq->newton == 2) out += ", newton off";

		if (rq->ghost) out += ", ghost";
		if (rq->size) out += ", size";
		if (rq->history) out += ", history";
		if (rq->granonesided) out += ", onesided";
		if (rq->respamiddle) out += ", respa outer/middle/inner";
		else if (rq->respainner) out += ", respa outer/inner";
		if (rq->bond) out += ", bond";
		if (rq->omp) out += ", omp";
		if (rq->intel) out += ", intel";
		if (rq->kokkos_device) out += ", kokkos_device";
		if (rq->kokkos_host) out += ", kokkos_host";
		if (rq->ssa) out += ", ssa";
		if (rq->cut) out += fmt::format(", cut {}",rq->cutoff);
		if (rq->off2on) out += ", off2on";
		out += "\n";

		out += " ";
		if (lists[i]->pair_method == 0) out += "pair build: none\n";
		else out += fmt::format("pair build: {}\n",pairnames[lists[i]->pair_method-1]);

		out += " ";
		if (lists[i]->stencil_method == 0) out += "stencil: none\n";
		else out += fmt::format("stencil: {}\n",stencilnames[lists[i]->stencil_method-1]);

		out += " ";
		if (lists[i]->bin_method == 0) out += "bin: none\n";
		else out += fmt::format("bin: {}\n",binnames[lists[i]->bin_method-1]);

		utils::logmesg(lmp,out);
		}
		}

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