simplify pppm init output (5e8a877f) · Commits · 郑智淋 / lammps

src/KSPACE/pppm.cpp

+20 −36

Original line number	Diff line number	Diff line
		@@ -21,6 +21,7 @@
		#include "pppm.h"
		#include <mpi.h>
		#include <cstring>
		#include <string>
		#include <cmath>
		#include "atom.h"
		#include "comm.h"
		@@ -35,6 +36,8 @@
		#include "remap_wrap.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		#include "math_const.h"
		#include "math_special.h"
		@@ -185,10 +188,7 @@ PPPM::~PPPM()

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

		// error check

		@@ -203,13 +203,14 @@ void PPPM::init()
		if (domain->triclinic && slabflag)
		error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and "
		"slab correction");
		if (domain->dimension == 2) error->all(FLERR,
		"Cannot use PPPM with 2d simulation");
		if (domain->dimension == 2)
		error->all(FLERR,"Cannot use PPPM with 2d simulation");
		if (comm->style != 0)
		error->universe_all(FLERR,"PPPM can only currently be used with "
		"comm_style brick");

		if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
		if (!atom->q_flag)
		error->all(FLERR,"Kspace style requires atom attribute q");

		if (slabflag == 0 && domain->nonperiodic > 0)
		error->all(FLERR,"Cannot use non-periodic boundaries with PPPM");
		@@ -246,10 +247,7 @@ void PPPM::init()
		qdist = 0.0;

		if (tip4pflag) {
		if (me == 0) {
		if (screen) fprintf(screen," extracting TIP4P info from pair style\n");
		if (logfile) fprintf(logfile," extracting TIP4P info from pair style\n");
		}
		if (me == 0) utils::logmesg(lmp," extracting TIP4P info from pair style\n");

		double p_qdist = (double ) force->pair->extract("qdist",itmp);
		int p_typeO = (int ) force->pair->extract("typeO",itmp);
		@@ -351,31 +349,17 @@ void PPPM::init()
		MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);

		if (me == 0) {

		if (screen) {
		fprintf(screen," G vector (1/distance) = %g\n",g_ewald);
		fprintf(screen," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
		fprintf(screen," stencil order = %d\n",order);
		fprintf(screen," estimated absolute RMS force accuracy = %g\n",
		std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald);
		mesg += fmt::format(" grid = {} {} {}\n",nx_pppm,ny_pppm,nz_pppm);
		mesg += fmt::format(" stencil order = {}\n",order);
		mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n",
		estimated_accuracy);
		fprintf(screen," estimated relative force accuracy = %g\n",
		mesg += fmt::format(" estimated relative force accuracy = {}\n",
		estimated_accuracy/two_charge_force);
		fprintf(screen," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
		fprintf(screen," 3d grid and FFT values/proc = %d %d\n",
		mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n";
		mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n",
		ngrid_max,nfft_both_max);
		}
		if (logfile) {
		fprintf(logfile," G vector (1/distance) = %g\n",g_ewald);
		fprintf(logfile," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
		fprintf(logfile," stencil order = %d\n",order);
		fprintf(logfile," estimated absolute RMS force accuracy = %g\n",
		estimated_accuracy);
		fprintf(logfile," estimated relative force accuracy = %g\n",
		estimated_accuracy/two_charge_force);
		fprintf(logfile," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
		fprintf(logfile," 3d grid and FFT values/proc = %d %d\n",
		ngrid_max,nfft_both_max);
		}
		utils::logmesg(lmp,mesg);
		}

		// allocate K-space dependent memory

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