MSM output format tweaks (d7500c3e) · Commits · 郑智淋 / lammps

src/KSPACE/msm.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -206,9 +206,9 @@ void MSM::init()

		if (me == 0) {
		std::string mesg = fmt::format(" 3d grid size/proc = {}\n", ngrid_max);
		mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n",
		mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8}\n",
		estimated_error);
		mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n",
		mesg += fmt::format(" estimated relative force accuracy = {:.8}\n",
		estimated_error/two_charge_force);
		mesg += fmt::format(" grid = {} {} {}\n",nx_msm[0],ny_msm[0],nz_msm[0]);
		mesg += fmt::format(" order = {}\n",order);
		@@ -1077,7 +1077,7 @@ void MSM::set_grid_global()

		if (me == 0)
		error->warning(FLERR,fmt::format("Adjusting Coulombic cutoff for "
		"MSM, new cutoff = {}", cutoff));
		"MSM, new cutoff = {:.8}", cutoff));
		}

		if (triclinic == 0) {

+1 −1

Original line number	Diff line number	Diff line
		@@ -133,7 +133,7 @@ void MSMCG::compute(int eflag, int vflag)
		/ static_cast<double>(atom->natoms);

		if (me == 0)
		utils::logmesg(lmp,fmt::format(" MSM/cg optimization cutoff: {:.8g}\n"
		utils::logmesg(lmp,fmt::format(" MSM/cg optimization cutoff: {:.8}\n"
		" Total charged atoms: {:.1f}%\n"
		" Min/max charged atoms/proc: {:.1f}%"
		" {:.1f}%\n",smallq,

+1 −1

Original line number	Diff line number	Diff line
		@@ -137,7 +137,7 @@ void MSMCGOMP::compute(int eflag, int vflag)
		/ static_cast<double>(atom->natoms);

		if (me == 0)
		utils::logmesg(MSM::lmp,fmt::format(" MSM/cg optimization cutoff: {:.8g}\n"
		utils::logmesg(MSM::lmp,fmt::format(" MSM/cg optimization cutoff: {:.8}\n"
		" Total charged atoms: {:.1f}%\n"
		" Min/max charged atoms/proc: {:.1f}%"
		" {:.1f}%\n",smallq,