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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@993 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-10-09 23:24:19 +00:00
parent 0108aee306
commit f58406023b
1 changed files with 15 additions and 14 deletions
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29
src/KSPACE/ewald.cpp
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@ -81,7 +81,8 @@ void Ewald::init()
// error check
if (domain->triclinic) error->all("Cannot use Ewald with triclinic box");
if (domain->dimension == 2) error->all("Cannot use Ewald with 2d simulation");
if (domain->dimension == 2)
error->all("Cannot use Ewald with 2d simulation");
if (!atom->q_flag) error->all("Kspace style requires atom attribute q");
@ -133,6 +134,17 @@ void Ewald::init()
if (screen) fprintf(screen," G vector = %g\n",g_ewald);
if (logfile) fprintf(logfile," G vector = %g\n",g_ewald);
}
// compute K-space coefficients
setup();
if (comm->me == 0) {
if (screen) fprintf(screen," vectors: actual 1d max = %d %d %d\n",
kcount,kmax,kmax3d);
if (logfile) fprintf(logfile," vectors: actual 1d max = %d %d %d\n",
kcount,kmax,kmax3d);
}
}
/* ----------------------------------------------------------------------
@ -162,7 +174,8 @@ void Ewald::setup()
int nkxmx = static_cast<int> ((g_ewald*xprd/PI) * sqrt(-log(precision)));
int nkymx = static_cast<int> ((g_ewald*yprd/PI) * sqrt(-log(precision)));
int nkzmx = static_cast<int> ((g_ewald*zprd_slab/PI) * sqrt(-log(precision)));
int nkzmx =
static_cast<int> ((g_ewald*zprd_slab/PI) * sqrt(-log(precision)));
int kmax_old = kmax;
kmax = MAX(nkxmx,nkymx);
@ -187,19 +200,7 @@ void Ewald::setup()
// pre-compute Ewald coefficients
int kcount_old = kcount;
coeffs();
// if array sizes changed, print out new sizes
if (kmax != kmax_old || kcount != kcount_old) {
if (comm->me == 0) {
if (screen) fprintf(screen," vectors: actual 1d max = %d %d %d\n",
kcount,kmax,kmax3d);
if (logfile) fprintf(logfile," vectors: actual 1d max = %d %d %d\n",
kcount,kmax,kmax3d);
}
}
}
/* ----------------------------------------------------------------------