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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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167
src/KSPACE/pppm_disp.cpp
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@ -20,6 +20,7 @@
#include <mpi.h>
#include <cstring>
#include <cmath>
#include <string>
#include "math_const.h"
#include "atom.h"
#include "comm.h"
@ -34,6 +35,8 @@
#include "remap_wrap.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@ -254,10 +257,7 @@ PPPMDisp::~PPPMDisp()
void PPPMDisp::init()
{
if (me == 0) {
if (screen) fprintf(screen,"PPPMDisp initialization ...\n");
if (logfile) fprintf(logfile,"PPPMDisp initialization ...\n");
}
if (me == 0) utils::logmesg(lmp,"PPPMDisp initialization ...\n");
// error check
@ -277,11 +277,9 @@ void PPPMDisp::init()
error->all(FLERR,"Incorrect boundaries with slab PPPMDisp");
}
if (order > MAXORDER || order_6 > MAXORDER) {
char str[128];
sprintf(str,"PPPMDisp coulomb order cannot be greater than %d",MAXORDER);
error->all(FLERR,str);
}
if (order > MAXORDER || order_6 > MAXORDER)
error->all(FLERR,fmt::format("PPPMDisp coulomb or dispersion order cannot"
" be greater than {}",MAXORDER));
// compute two charge force
@ -330,9 +328,9 @@ void PPPMDisp::init()
else error->all(FLERR,"Unsupported mixing rule in kspace_style pppm/disp");
break;
default:
sprintf(str, "Unsupported order in kspace_style "
"pppm/disp, pair_style %s", force->pair_style);
error->all(FLERR,str);
error->all(FLERR,std::string("Unsupported order in kspace_style "
"pppm/disp, pair_style ")
+ force->pair_style);
}
function[k] = 1;
}
@ -340,11 +338,8 @@ void PPPMDisp::init()
// warn, if function[0] is not set but charge attribute is set!
if (!function[0] && atom->q_flag && me == 0) {
char str[128];
sprintf(str, "Charges are set, but coulombic solver is not used");
error->warning(FLERR, str);
}
if (!function[0] && atom->q_flag && me == 0)
error->warning(FLERR, "Charges are set, but coulombic solver is not used");
// show error message if pppm/disp is not used correctly
@ -481,31 +476,19 @@ void PPPMDisp::init()
MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
if (me == 0) {
if (screen) {
fprintf(screen," Coulomb G vector (1/distance)= %g\n",g_ewald);
fprintf(screen," Coulomb grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
fprintf(screen," Coulomb stencil order = %d\n",order);
fprintf(screen," Coulomb estimated absolute RMS force accuracy = %g\n",
acc);
fprintf(screen," Coulomb estimated relative force accuracy = %g\n",
acc/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",
ngrid_max, nfft_both_max);
}
if (logfile) {
fprintf(logfile," Coulomb G vector (1/distance) = %g\n",g_ewald);
fprintf(logfile," Coulomb grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
fprintf(logfile," Coulomb stencil order = %d\n",order);
fprintf(logfile,
" Coulomb estimated absolute RMS force accuracy = %g\n",
acc);
fprintf(logfile," Coulomb estimated relative force accuracy = %g\n",
acc/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);
}
std::string mesg = fmt::format(" Coulomb G vector (1/distance)= {}\n",
g_ewald);
mesg += fmt::format(" Coulomb grid = {} {} {}\n",
nx_pppm,ny_pppm,nz_pppm);
mesg += fmt::format(" Coulomb stencil order = {}\n",order);
mesg += fmt::format(" Coulomb estimated absolute RMS force accuracy "
"= {}\n",acc);
mesg += fmt::format(" Coulomb estimated relative force accuracy = {}\n",
acc/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);
}
}
@ -573,46 +556,19 @@ void PPPMDisp::init()
MPI_Allreduce(&nfft_both_6,&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," Dispersion G vector (1/distance)= %g\n",g_ewald_6);
fprintf(screen," Dispersion grid = %d %d %d\n",
nx_pppm_6,ny_pppm_6,nz_pppm_6);
fprintf(screen," Dispersion stencil order = %d\n",order_6);
fprintf(screen," Dispersion estimated absolute "
"RMS force accuracy = %g\n",acc);
fprintf(screen," Dispersion estimated absolute "
"real space RMS force accuracy = %g\n",acc_real);
fprintf(screen," Dispersion estimated absolute "
"kspace RMS force accuracy = %g\n",acc_kspace);
fprintf(screen," Dispersion estimated relative force accuracy = %g\n",
acc/two_charge_force);
fprintf(screen," using %s precision FFTs\n",fft_prec);
fprintf(screen," 3d grid and FFT values/proc dispersion = %d %d\n",
ngrid_max,nfft_both_max);
}
if (logfile) {
fprintf(logfile," Dispersion G vector (1/distance) = %g\n",g_ewald_6);
fprintf(logfile," Dispersion grid = %d %d %d\n",
nx_pppm_6,ny_pppm_6,nz_pppm_6);
fprintf(logfile," Dispersion stencil order = %d\n",order_6);
fprintf(logfile," Dispersion estimated absolute "
"RMS force accuracy = %g\n",acc);
fprintf(logfile," Dispersion estimated absolute "
"real space RMS force accuracy = %g\n",acc_real);
fprintf(logfile," Dispersion estimated absolute "
"kspace RMS force accuracy = %g\n",acc_kspace);
fprintf(logfile," Disperion estimated relative force accuracy = %g\n",
acc/two_charge_force);
fprintf(logfile," using %s precision FFTs\n",fft_prec);
fprintf(logfile," 3d grid and FFT values/proc dispersion = %d %d\n",
ngrid_max,nfft_both_max);
}
std::string mesg = fmt::format(" Dispersion G vector (1/distance)= "
"{}\n", g_ewald_6);
mesg += fmt::format(" Dispersion grid = {} {} {}\n",
nx_pppm_6,ny_pppm_6,nz_pppm_6);
mesg += fmt::format(" Dispersion stencil order = {}\n",order_6);
mesg += fmt::format(" Dispersion estimated absolute RMS force accuracy "
"= {}\n",acc);
mesg += fmt::format(" Dispersion estimated relative force accuracy "
"= {}\n",acc/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);
}
}
@ -1285,10 +1241,8 @@ void PPPMDisp::init_coeffs() // local pair coeffs
delete [] B;
B = NULL;
if (function[3] + function[2]) { // no mixing rule or arithmetic
if (function[2] && me == 0) {
if (screen) fprintf(screen," Optimizing splitting of Dispersion coefficients\n");
if (logfile) fprintf(logfile," Optimizing splitting of Dispersion coefficients\n");
}
if (function[2] && me == 0)
utils::logmesg(lmp," Optimizing splitting of Dispersion coefficients\n");
// allocate data for eigenvalue decomposition
double **A=NULL;
@ -1349,11 +1303,9 @@ void PPPMDisp::init_coeffs() // local pair coeffs
}
err = bmax/amax;
if (err > 1.0e-4) {
char str[128];
sprintf(str,"Estimated error in splitting of dispersion coeffs is %g",err);
error->warning(FLERR, str);
}
if (err > 1.0e-4 && comm->me == 0)
error->warning(FLERR,fmt::format("Estimated error in splitting of "
"dispersion coeffs is {}",err));
// set B
B = new double[nsplit*n+nsplit];
for (int i = 0; i< nsplit; i++) {
@ -1374,31 +1326,24 @@ void PPPMDisp::init_coeffs() // local pair coeffs
function[3] = 0;
function[2] = 0;
function[1] = 1;
if (me == 0) {
if (screen) fprintf(screen," Using geometric mixing for reciprocal space\n");
if (logfile) fprintf(logfile," Using geometric mixing for reciprocal space\n");
}
if (me == 0)
utils::logmesg(lmp," Using geometric mixing for reciprocal space\n");
}
if (function[2] && nsplit <= 6) {
if (me == 0) {
if (screen) fprintf(screen," Using %d instead of 7 structure factors\n",nsplit);
if (logfile) fprintf(logfile," Using %d instead of 7 structure factors\n",nsplit);
}
if (me == 0)
utils::logmesg(lmp,fmt::format(" Using {} instead of 7 structure "
"factors\n",nsplit));
function[3] = 1;
function[2] = 0;
}
if (function[2] && (nsplit > 6)) {
if (me == 0) {
if (screen) fprintf(screen," Using 7 structure factors\n");
if (logfile) fprintf(logfile," Using 7 structure factors\n");
}
if (me == 0) utils::logmesg(lmp," Using 7 structure factors\n");
if ( B ) delete [] B;
}
if (function[3]) {
if (me == 0) {
if (screen) fprintf(screen," Using %d structure factors\n",nsplit);
if (logfile) fprintf(logfile," Using %d structure factors\n",nsplit);
}
if (me == 0)
utils::logmesg(lmp,fmt::format(" Using {} structure factors\n",
nsplit));
if (nsplit > 9) error->warning(FLERR, "Simulations might be very slow because of large number of structure factors");
}
@ -2884,9 +2829,7 @@ void PPPMDisp::adjust_gewald()
// Failed to converge
char str[128];
sprintf(str, "Could not compute g_ewald");
error->all(FLERR, str);
error->all(FLERR, "Could not compute g_ewald");
}
@ -3517,9 +3460,7 @@ void PPPMDisp::adjust_gewald_6()
// Failed to converge
char str[128];
sprintf(str, "Could not adjust g_ewald_6");
error->all(FLERR, str);
error->all(FLERR, "Could not adjust g_ewald_6");
}