tweak output formatting (38d9c0be) · Commits · 郑智淋 / lammps

src/finish.cpp

+9 −9

Original line number	Diff line number	Diff line
		@@ -462,8 +462,8 @@ void Finish::end(int flag)
		} else fraction = flop3 = flop1 = 0.0;

		if (me == 0)
		utils::logmesg(lmp,fmt::format("FFT time (% of Kspce) = {} ({})\n"
		"FFT Gflps 3d (1d only) = {} {}\n",
		utils::logmesg(lmp,fmt::format("FFT time (% of Kspce) = {:.6} ({:.4})\n"
		"FFT Gflps 3d (1d only) = {:.8} {:.8}\n",
		time3d,fraction,flop3,flop1));
		}

		@@ -472,7 +472,7 @@ void Finish::end(int flag)
		tmp = atom->nlocal;
		stats(1,&tmp,&ave,&max,&min,10,histo);
		if (me == 0) {
		mesg += fmt::format("Nlocal: {} ave {} max {} min\n",ave,max,min);
		mesg += fmt::format("Nlocal: {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min);
		mesg += "Histogram:";
		for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
		mesg += "\n";
		@@ -481,7 +481,7 @@ void Finish::end(int flag)
		tmp = atom->nghost;
		stats(1,&tmp,&ave,&max,&min,10,histo);
		if (me == 0) {
		mesg += fmt::format("Nghost: {} ave {} max {} min\n",ave,max,min);
		mesg += fmt::format("Nghost: {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min);
		mesg += "Histogram:";
		for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
		mesg += "\n";
		@@ -510,7 +510,7 @@ void Finish::end(int flag)
		tmp = nneigh;
		stats(1,&tmp,&ave,&max,&min,10,histo);
		if (me == 0) {
		mesg += fmt::format("Neighs: {} ave {} max {} min\n",ave,max,min);
		mesg += fmt::format("Neighs: {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min);
		mesg += "Histogram:";
		for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
		mesg += "\n";
		@@ -538,7 +538,7 @@ void Finish::end(int flag)
		tmp = nneighfull;
		stats(1,&tmp,&ave,&max,&min,10,histo);
		if (me == 0) {
		mesg += fmt::format("FullNghs: {} ave {} max {} min\n",ave,max,min);
		mesg += fmt::format("FullNghs: {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min);
		mesg += "Histogram:";
		for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
		mesg += "\n";
		@@ -584,11 +584,11 @@ void Finish::end(int flag)
		if (me == 0) {
		std::string mesg;

		mesg += fmt::format("Total # of neighbors = {}\n",static_cast<bigint>(nall));
		mesg += fmt::format("Total # of neighbors = {:.8g}\n",nall);
		if (atom->natoms > 0)
		mesg += fmt::format("Ave neighs/atom = {}\n",nall/atom->natoms);
		mesg += fmt::format("Ave neighs/atom = {:.8}\n",nall/atom->natoms);
		if (atom->molecular && atom->natoms > 0)
		mesg += fmt::format("Ave special neighs/atom = {}\n",
		mesg += fmt::format("Ave special neighs/atom = {:.8}\n",
		nspec_all/atom->natoms);
		mesg += fmt::format("Neighbor list builds = {}\n",neighbor->ncalls);
		if (neighbor->dist_check)

src/special.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -63,8 +63,8 @@ void Special::build()
		const double * const special_lj = force->special_lj;
		const double * const special_coul = force->special_coul;
		fmt::print(screen,"Finding 1-2 1-3 1-4 neighbors ...\n"
		" special bond factors lj: {:<8g} {:<8g} {:<8g}\n"
		" special bond factors coul: {:<8g} {:<8g} {:<8g}\n",
		" 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]);
		}
		@@ -93,7 +93,7 @@ void Special::build()
		// print max # of 1-2 neighbors

		if (me == 0)
		utils::logmesg(lmp,fmt::format(" {} = max # of 1-2 neighbors\n",maxall));
		utils::logmesg(lmp,fmt::format("{:>6} = max # of 1-2 neighbors\n",maxall));

		// done if special_bond weights for 1-3, 1-4 are set to 1.0

		@@ -116,7 +116,7 @@ void Special::build()
		// print max # of 1-3 neighbors

		if (me == 0)
		utils::logmesg(lmp,fmt::format(" {} = max # of 1-3 neighbors\n",maxall));
		utils::logmesg(lmp,fmt::format("{:>6} = max # of 1-3 neighbors\n",maxall));

		// done if special_bond weights for 1-4 are set to 1.0

		@@ -139,7 +139,7 @@ void Special::build()
		// print max # of 1-4 neighbors

		if (me == 0)
		utils::logmesg(lmp,fmt::format(" {} = max # of 1-4 neighbors\n",maxall));
		utils::logmesg(lmp,fmt::format("{:>6} = max # of 1-4 neighbors\n",maxall));

		// finish processing the onetwo, onethree, onefour lists

		@@ -691,7 +691,7 @@ void Special::combine()
		force->special_extra = 0;

		if (me == 0)
		utils::logmesg(lmp,fmt::format(" {} = max # of special "
		utils::logmesg(lmp,fmt::format("{:>6} = max # of special "
		"neighbors\n",atom->maxspecial));

		if (lmp->kokkos) {

Admin message