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simplify output in KSPACE package

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This commit is contained in:
Axel Kohlmeyer
2020-06-29 08:17:27 -04:00
parent b1d4ca2b03
commit 7de4655e69
11 changed files with 183 additions and 338 deletions
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58
src/KSPACE/pppm_dipole.cpp
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@ -18,6 +18,7 @@
#include "pppm_dipole.h"
#include <mpi.h>
#include <cstring>
#include <string>
#include <cmath>
#include "atom.h"
#include "comm.h"
@ -30,6 +31,8 @@
#include "memory.h"
#include "error.h"
#include "update.h"
#include "utils.h"
#include "fmt/format.h"
#include "math_const.h"
#include "math_special.h"
@ -102,10 +105,7 @@ PPPMDipole::~PPPMDipole()
void PPPMDipole::init()
{
if (me == 0) {
if (screen) fprintf(screen,"PPPMDipole initialization ...\n");
if (logfile) fprintf(logfile,"PPPMDipole initialization ...\n");
}
if (me == 0) utils::logmesg(lmp,"PPPMDipole initialization ...\n");
// error check
@ -143,11 +143,9 @@ void PPPMDipole::init()
error->all(FLERR,"Incorrect boundaries with slab PPPMDipole");
}
if (order < 2 || order > MAXORDER) {
char str[128];
sprintf(str,"PPPMDipole order cannot be < 2 or > than %d",MAXORDER);
error->all(FLERR,str);
}
if (order < 2 || order > MAXORDER)
error->all(FLERR,fmt::format("PPPMDipole order cannot be < 2 or > {}",
MAXORDER));
// compute two charge force
@ -246,37 +244,17 @@ void PPPMDipole::init()
MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
if (me == 0) {
#ifdef FFT_SINGLE
const char fft_prec[] = "single";
#else
const char fft_prec[] = "double";
#endif
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",
estimated_accuracy);
fprintf(screen," estimated relative force accuracy = %g\n",
estimated_accuracy/two_charge_force);
fprintf(screen," using %s precision FFTs\n",fft_prec);
fprintf(screen," 3d grid and FFT values/proc = %d %d\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 %s precision FFTs\n",fft_prec);
fprintf(logfile," 3d grid and FFT values/proc = %d %d\n",
ngrid_max,nfft_both_max);
}
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);
mesg += fmt::format(" estimated relative force accuracy = {}\n",
estimated_accuracy/two_charge_force);
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);
utils::logmesg(lmp,mesg);
}
// allocate K-space dependent memory