Merge pull request #2201 from akohlmey/more-fmtlib-use (88a574ff) · Commits · 郑智淋 / lammps

src/CLASS2/dihedral_class2.cpp

+10 −17

Original line number	Diff line number	Diff line
		@@ -28,6 +28,7 @@
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace MathConst;
		@@ -207,24 +208,16 @@ void DihedralClass2::compute(int eflag, int vflag)
		// error check

		if (c > 1.0 + TOLERANCE \|\| c < (-1.0 - TOLERANCE)) {
		int me;
		MPI_Comm_rank(world,&me);
		int me = comm->me;
		if (screen) {
		char str[128];
		sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
		TAGINT_FORMAT " " TAGINT_FORMAT " "
		TAGINT_FORMAT " " TAGINT_FORMAT,
		error->warning(FLERR,fmt::format("Dihedral problem: {} {} {} {} {} {}",
		me,update->ntimestep,
		atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
		error->warning(FLERR,str,0);
		fprintf(screen," 1st atom: %d %g %g %g\n",
		me,x[i1][0],x[i1][1],x[i1][2]);
		fprintf(screen," 2nd atom: %d %g %g %g\n",
		me,x[i2][0],x[i2][1],x[i2][2]);
		fprintf(screen," 3rd atom: %d %g %g %g\n",
		me,x[i3][0],x[i3][1],x[i3][2]);
		fprintf(screen," 4th atom: %d %g %g %g\n",
		me,x[i4][0],x[i4][1],x[i4][2]);
		atom->tag[i1],atom->tag[i2],
		atom->tag[i3],atom->tag[i4]));
		fmt::print(screen," 1st atom: {} {} {} {}\n",me,x[i1][0],x[i1][1],x[i1][2]);
		fmt::print(screen," 2nd atom: {} {} {} {}\n",me,x[i2][0],x[i2][1],x[i2][2]);
		fmt::print(screen," 3rd atom: {} {} {} {}\n",me,x[i3][0],x[i3][1],x[i3][2]);
		fmt::print(screen," 4th atom: {} {} {} {}\n",me,x[i4][0],x[i4][1],x[i4][2]);
		}
		}

src/CLASS2/improper_class2.cpp

+10 −17

Original line number	Diff line number	Diff line
		@@ -28,6 +28,7 @@
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace MathConst;
		@@ -153,24 +154,16 @@ void ImproperClass2::compute(int eflag, int vflag)

		for (i = 0; i < 3; i++) {
		if (costheta[i] == -1.0) {
		int me;
		MPI_Comm_rank(world,&me);
		int me = comm->me;
		if (screen) {
		char str[128];
		sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
		TAGINT_FORMAT " " TAGINT_FORMAT " "
		TAGINT_FORMAT " " TAGINT_FORMAT,
		error->warning(FLERR,fmt::format("Improper problem: {} {} {} {} {} {}",
		me,update->ntimestep,
		atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
		error->warning(FLERR,str,0);
		fprintf(screen," 1st atom: %d %g %g %g\n",
		me,x[i1][0],x[i1][1],x[i1][2]);
		fprintf(screen," 2nd atom: %d %g %g %g\n",
		me,x[i2][0],x[i2][1],x[i2][2]);
		fprintf(screen," 3rd atom: %d %g %g %g\n",
		me,x[i3][0],x[i3][1],x[i3][2]);
		fprintf(screen," 4th atom: %d %g %g %g\n",
		me,x[i4][0],x[i4][1],x[i4][2]);
		atom->tag[i1],atom->tag[i2],
		atom->tag[i3],atom->tag[i4]));
		fmt::print(screen," 1st atom: {} {} {} {}\n",me,x[i1][0],x[i1][1],x[i1][2]);
		fmt::print(screen," 2nd atom: {} {} {} {}\n",me,x[i2][0],x[i2][1],x[i2][2]);
		fmt::print(screen," 3rd atom: {} {} {} {}\n",me,x[i3][0],x[i3][1],x[i3][2]);
		fmt::print(screen," 4th atom: {} {} {} {}\n",me,x[i4][0],x[i4][1],x[i4][2]);
		}
		}
		}

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);
		}
		}

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