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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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40
src/KSPACE/ewald.cpp
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@ -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",
estimated_accuracy);
fprintf(logfile," estimated relative force accuracy = %g\n",
estimated_accuracy/two_charge_force);
fprintf(logfile," KSpace vectors: actual max1d max3d = %d %d %d\n",
kcount,kmax,kmax3d);
fprintf(logfile," kxmax kymax kzmax = %d %d %d\n",
kxmax,kymax,kzmax);
}
std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald);
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 += fmt::format(" KSpace vectors: actual max1d max3d = {} {} {}\n",
kcount,kmax,kmax3d);
mesg += fmt::format(" kxmax kymax kzmax = {} {} {}\n",
kxmax,kymax,kzmax);
utils::logmesg(lmp,mesg);
}
}