simplify output in KSPACE package (7de4655e) · Commits · 郑智淋 / lammps

src/KSPACE/ewald.cpp

+14 −26

Original line number	Diff line number	Diff line
		@@ -21,6 +21,7 @@
		#include "ewald.h"
		#include <mpi.h>
		#include <cmath>
		#include <string>
		#include "atom.h"
		#include "comm.h"
		#include "force.h"
		@@ -29,6 +30,8 @@
		#include "math_const.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace MathConst;
		@@ -88,10 +91,7 @@ Ewald::~Ewald()

		void Ewald::init()
		{
		if (comm->me == 0) {
		if (screen) fprintf(screen,"Ewald initialization ...\n");
		if (logfile) fprintf(logfile,"Ewald initialization ...\n");
		}
		if (comm->me == 0) utils::logmesg(lmp,"Ewald initialization ...\n");

		// error check

		@@ -185,28 +185,16 @@ void Ewald::init()
		// stats

		if (comm->me == 0) {
		if (screen) {
		fprintf(screen," G vector (1/distance) = %g\n",g_ewald);
		fprintf(screen," estimated absolute RMS force accuracy = %g\n",
		estimated_accuracy);
		fprintf(screen," estimated relative force accuracy = %g\n",
		estimated_accuracy/two_charge_force);
		fprintf(screen," KSpace vectors: actual max1d max3d = %d %d %d\n",
		kcount,kmax,kmax3d);
		fprintf(screen," kxmax kymax kzmax = %d %d %d\n",
		kxmax,kymax,kzmax);
		}
		if (logfile) {
		fprintf(logfile," G vector (1/distance) = %g\n",g_ewald);
		fprintf(logfile," estimated absolute RMS force accuracy = %g\n",
		std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald);
		mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n",
		estimated_accuracy);
		fprintf(logfile," estimated relative force accuracy = %g\n",
		mesg += fmt::format(" estimated relative force accuracy = {}\n",
		estimated_accuracy/two_charge_force);
		fprintf(logfile," KSpace vectors: actual max1d max3d = %d %d %d\n",
		mesg += fmt::format(" KSpace vectors: actual max1d max3d = {} {} {}\n",
		kcount,kmax,kmax3d);
		fprintf(logfile," kxmax kymax kzmax = %d %d %d\n",
		mesg += fmt::format(" kxmax kymax kzmax = {} {} {}\n",
		kxmax,kymax,kzmax);
		}
		utils::logmesg(lmp,mesg);
		}
		}

src/KSPACE/ewald_dipole.cpp

+14 −26

Original line number	Diff line number	Diff line
		@@ -18,6 +18,7 @@
		#include "ewald_dipole.h"
		#include <mpi.h>
		#include <cstring>
		#include <string>
		#include <cmath>
		#include "atom.h"
		#include "comm.h"
		@@ -29,6 +30,8 @@
		#include "memory.h"
		#include "error.h"
		#include "update.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace MathConst;
		@@ -63,10 +66,7 @@ EwaldDipole::~EwaldDipole()

		void EwaldDipole::init()
		{
		if (comm->me == 0) {
		if (screen) fprintf(screen,"EwaldDipole initialization ...\n");
		if (logfile) fprintf(logfile,"EwaldDipole initialization ...\n");
		}
		if (comm->me == 0) utils::logmesg(lmp,"EwaldDipole initialization ...\n");

		// error check

		@@ -192,28 +192,16 @@ void EwaldDipole::init()
		// stats

		if (comm->me == 0) {
		if (screen) {
		fprintf(screen," G vector (1/distance) = %g\n",g_ewald);
		fprintf(screen," estimated absolute RMS force accuracy = %g\n",
		estimated_accuracy);
		fprintf(screen," estimated relative force accuracy = %g\n",
		estimated_accuracy/two_charge_force);
		fprintf(screen," KSpace vectors: actual max1d max3d = %d %d %d\n",
		kcount,kmax,kmax3d);
		fprintf(screen," kxmax kymax kzmax = %d %d %d\n",
		kxmax,kymax,kzmax);
		}
		if (logfile) {
		fprintf(logfile," G vector (1/distance) = %g\n",g_ewald);
		fprintf(logfile," estimated absolute RMS force accuracy = %g\n",
		std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald);
		mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n",
		estimated_accuracy);
		fprintf(logfile," estimated relative force accuracy = %g\n",
		mesg += fmt::format(" estimated relative force accuracy = {}\n",
		estimated_accuracy/two_charge_force);
		fprintf(logfile," KSpace vectors: actual max1d max3d = %d %d %d\n",
		mesg += fmt::format(" KSpace vectors: actual max1d max3d = {} {} {}\n",
		kcount,kmax,kmax3d);
		fprintf(logfile," kxmax kymax kzmax = %d %d %d\n",
		mesg += fmt::format(" kxmax kymax kzmax = {} {} {}\n",
		kxmax,kymax,kzmax);
		}
		utils::logmesg(lmp,mesg);
		}
		}

src/KSPACE/ewald_dipole_spin.cpp

+14 −26

Original line number	Diff line number	Diff line
		@@ -18,6 +18,7 @@
		#include "ewald_dipole_spin.h"
		#include <mpi.h>
		#include <cstring>
		#include <string>
		#include <cmath>
		#include "atom.h"
		#include "comm.h"
		@@ -28,6 +29,8 @@
		#include "memory.h"
		#include "error.h"
		#include "update.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace MathConst;
		@@ -61,10 +64,7 @@ EwaldDipoleSpin::~EwaldDipoleSpin() {}

		void EwaldDipoleSpin::init()
		{
		if (comm->me == 0) {
		if (screen) fprintf(screen,"EwaldDipoleSpin initialization ...\n");
		if (logfile) fprintf(logfile,"EwaldDipoleSpin initialization ...\n");
		}
		if (comm->me == 0) utils::logmesg(lmp,"EwaldDipoleSpin initialization ...\n");

		// error check

		@@ -182,28 +182,16 @@ void EwaldDipoleSpin::init()
		// stats

		if (comm->me == 0) {
		if (screen) {
		fprintf(screen," G vector (1/distance) = %g\n",g_ewald);
		fprintf(screen," estimated absolute RMS force accuracy = %g\n",
		estimated_accuracy);
		fprintf(screen," estimated relative force accuracy = %g\n",
		estimated_accuracy/two_charge_force);
		fprintf(screen," KSpace vectors: actual max1d max3d = %d %d %d\n",
		kcount,kmax,kmax3d);
		fprintf(screen," kxmax kymax kzmax = %d %d %d\n",
		kxmax,kymax,kzmax);
		}
		if (logfile) {
		fprintf(logfile," G vector (1/distance) = %g\n",g_ewald);
		fprintf(logfile," estimated absolute RMS force accuracy = %g\n",
		std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald);
		mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n",
		estimated_accuracy);
		fprintf(logfile," estimated relative force accuracy = %g\n",
		mesg += fmt::format(" estimated relative force accuracy = {}\n",
		estimated_accuracy/two_charge_force);
		fprintf(logfile," KSpace vectors: actual max1d max3d = %d %d %d\n",
		mesg += fmt::format(" KSpace vectors: actual max1d max3d = {} {} {}\n",
		kcount,kmax,kmax3d);
		fprintf(logfile," kxmax kymax kzmax = %d %d %d\n",
		mesg += fmt::format(" kxmax kymax kzmax = {} {} {}\n",
		kxmax,kymax,kzmax);
		}
		utils::logmesg(lmp,mesg);
		}
		}

src/KSPACE/ewald_disp.cpp

+12 −17

Original line number	Diff line number	Diff line
		@@ -18,6 +18,7 @@
		#include "ewald_disp.h"
		#include <mpi.h>
		#include <cstring>
		#include <string>
		#include <cmath>
		#include "math_vector.h"
		#include "math_const.h"
		@@ -30,6 +31,8 @@
		#include "memory.h"
		#include "error.h"
		#include "update.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace MathConst;
		@@ -89,10 +92,7 @@ void EwaldDisp::init()
		nbox = -1;
		bytes = 0.0;

		if (!comm->me) {
		if (screen) fprintf(screen,"EwaldDisp initialization ...\n");
		if (logfile) fprintf(logfile,"EwaldDisp initialization ...\n");
		}
		if (!comm->me) utils::logmesg(lmp,"EwaldDisp initialization ...\n");

		triclinic_check();
		if (domain->dimension == 2)
		@@ -169,11 +169,9 @@ void EwaldDisp::init()
		if (qsqsum == 0.0 && bsbsum == 0.0 && M2 == 0.0)
		error->all(FLERR,"Cannot use Ewald/disp solver "
		"on system with no charge, dipole, or LJ particles");
		if (fabs(qsum) > SMALL && comm->me == 0) {
		char str[128];
		sprintf(str,"System is not charge neutral, net charge = %g",qsum);
		error->warning(FLERR,str);
		}
		if (fabs(qsum) > SMALL && comm->me == 0)
		error->warning(FLERR,fmt::format("System is not charge neutral, "
		"net charge = {}",qsum));

		if (!function[1] && !function[2]) dispersionflag = 0;
		if (!function[3]) dipoleflag = 0;
		@@ -229,10 +227,9 @@ void EwaldDisp::init()
		}
		}

		if (!comm->me) {
		if (screen) fprintf(screen, " G vector = %g, accuracy = %g\n", g_ewald,accuracy);
		if (logfile) fprintf(logfile, " G vector = %g accuracy = %g\n", g_ewald,accuracy);
		}
		if (!comm->me)
		utils::logmesg(lmp,fmt::format(" G vector = {}, accuracy = {}\n",
		g_ewald,accuracy));

		g_ewald_6 = g_ewald;
		deallocate_peratom();
		@@ -294,10 +291,8 @@ void EwaldDisp::setup()

		if (!(first_output\|\|comm->me)) {
		first_output = 1;
		if (screen) fprintf(screen,
		" vectors: nbox = %d, nkvec = %d\n", nbox, nkvec);
		if (logfile) fprintf(logfile,
		" vectors: nbox = %d, nkvec = %d\n", nbox, nkvec);
		utils::logmesg(lmp,fmt::format(" vectors: nbox = {}, nkvec = {}\n",
		nbox, nkvec));
		}
		}

src/KSPACE/fix_tune_kspace.cpp

+20 −13

Original line number	Diff line number	Diff line
		@@ -19,6 +19,8 @@
		#include <cmath>
		#include <cstring>
		#include <limits>
		#include <string>
		#include "comm.h"
		#include "update.h"
		#include "force.h"
		#include "kspace.h"
		@@ -29,6 +31,8 @@
		#include "neighbor.h"
		#include "modify.h"
		#include "compute.h"
		#include "utils.h"
		#include "fmt/format.h"

		#define SWAP(a,b) {temp=(a);(a)=(b);(b)=temp;}
		#define SIGN(a,b) ((b) >= 0.0 ? fabs(a) : -fabs(a))
		@@ -146,10 +150,11 @@ void FixTuneKspace::pre_exchange()
		update_kspace_style(new_kspace_style,new_acc_str);
		} else if (niter == 4) {
		store_old_kspace_settings();
		if (screen) fprintf(screen,"ewald_time = %g\npppm_time = %g\nmsm_time = %g",
		ewald_time, pppm_time, msm_time);
		if (logfile) fprintf(logfile,"ewald_time = %g\npppm_time = %g\nmsm_time = %g",
		ewald_time, pppm_time, msm_time);
		if (comm->me == 0)
		utils::logmesg(lmp,fmt::format("ewald_time = {}\n"
		"pppm_time = {}\n"
		"msm_time = {}\n",
		ewald_time, pppm_time, msm_time));
		// switch to fastest one
		strcpy(new_kspace_style,"ewald");
		snprintf(new_pair_style,64,"%s/long",base_pair_style);
		@@ -240,8 +245,8 @@ void FixTuneKspace::update_pair_style(char *new_pair_style,
		p_pair_settings_file = tmpfile();
		force->pair->write_restart(p_pair_settings_file);
		rewind(p_pair_settings_file);
		if (screen) fprintf(screen,"Creating new pair style: %s\n",new_pair_style);
		if (logfile) fprintf(logfile,"Creating new pair style: %s\n",new_pair_style);
		if (comm->me == 0)
		utils::logmesg(lmp,fmt::format("Creating new pair style: {}\n",new_pair_style));
		// delete old pair style and create new one
		force->create_pair(new_pair_style,1);

		@@ -250,8 +255,9 @@ void FixTuneKspace::update_pair_style(char *new_pair_style,

		double pcutoff = (double ) force->pair->extract("cut_coul",itmp);
		double current_cutoff = *pcutoff;
		if (screen) fprintf(screen,"Coulomb cutoff for real space: %g\n", current_cutoff);
		if (logfile) fprintf(logfile,"Coulomb cutoff for real space: %g\n", current_cutoff);
		if (comm->me == 0)
		utils::logmesg(lmp,fmt::format("Coulomb cutoff for real space: {}\n",
		current_cutoff));

		// close temporary file
		fclose(p_pair_settings_file);
		@@ -319,8 +325,9 @@ void FixTuneKspace::adjust_rcut(double time)
		int itmp;
		double p_cutoff = (double ) force->pair->extract("cut_coul",itmp);
		double current_cutoff = *p_cutoff;
		if (screen) fprintf(screen,"Old Coulomb cutoff for real space: %g\n",current_cutoff);
		if (logfile) fprintf(logfile,"Old Coulomb cutoff for real space: %g\n",current_cutoff);
		if (comm->me == 0)
		utils::logmesg(lmp,fmt::format("Old Coulomb cutoff for real space: {}\n",
		current_cutoff));

		// use Brent's method from Numerical Recipes to find optimal real space cutoff

		@@ -390,8 +397,8 @@ void FixTuneKspace::adjust_rcut(double time)
		// report the new cutoff
		double new_cutoff = (double ) force->pair->extract("cut_coul",itmp);
		current_cutoff = *new_cutoff;
		if (screen) fprintf(screen,"Adjusted Coulomb cutoff for real space: %g\n", current_cutoff);
		if (logfile) fprintf(logfile,"Adjusted Coulomb cutoff for real space: %g\n", current_cutoff);
		if (comm->me == 0)
		utils::logmesg(lmp,fmt::format("Adjusted Coulomb cutoff for real space: {}\n", current_cutoff));

		store_old_kspace_settings();
		update_pair_style(new_pair_style,pair_cut_coul);

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