ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

simplify output in KSPACE package

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

33
src/KSPACE/fix_tune_kspace.cpp
View File

@ -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))
@ -145,11 +149,12 @@ void FixTuneKspace::pre_exchange()
update_pair_style(new_pair_style,pair_cut_coul);
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);
store_old_kspace_settings();
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);