lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8136 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-05-22 15:44:05 +00:00
parent 34f7a93712
commit 50fd0cd254
2 changed files with 13 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

20
src/KSPACE/pppm.cpp
View File

@ -13,7 +13,7 @@
/* ----------------------------------------------------------------------
Contributing authors: Roy Pollock (LLNL), Paul Crozier (SNL)
per-atom energy/virial, group/group energy/force added by Stan Moore (BYU)
per-atom energy/virial & group/group energy/force added by Stan Moore (BYU)
------------------------------------------------------------------------- */
#include "lmptype.h"
@ -137,9 +137,9 @@ void PPPM::init()
error->all(FLERR,"Incorrect boundaries with slab PPPM");
}
if (order > MAXORDER) {
if (order < 2 || order > MAXORDER) {
char str[128];
sprintf(str,"PPPM order cannot be greater than %d",MAXORDER);
sprintf(str,"PPPM order cannot be < 2 or > than %d",MAXORDER);
error->all(FLERR,str);
}
@ -241,7 +241,7 @@ void PPPM::init()
int iteration = 0;
while (order > 0) {
while (order > 1) {
if (iteration && me == 0)
error->warning(FLERR,"Reducing PPPM order b/c stencil extends "
"beyond neighbor processor");
@ -1015,12 +1015,12 @@ void PPPM::set_grid()
if (!gridflag) {
double err;
h_x = h_y = h_z = 1/g_ewald;
nx_pppm = static_cast<int> (xprd/h_x + 1);
ny_pppm = static_cast<int> (yprd/h_y + 1);
nz_pppm = static_cast<int> (zprd_slab/h_z + 1);
h_x = h_y = h_z = 1.0/g_ewald;
nx_pppm = static_cast<int> (xprd/h_x) + 1;
ny_pppm = static_cast<int> (yprd/h_y) + 1;
nz_pppm = static_cast<int> (zprd_slab/h_z) + 1;
err = rms(h_x,xprd,natoms,q2,acons);
while (err > accuracy) {
err = rms(h_x,xprd,natoms,q2,acons);
@ -1064,7 +1064,7 @@ void PPPM::set_grid()
f = diffpr(h_x,h_y,h_z,q2,acons);
hmin = MIN(h_x,MIN(h_y,h_z));
gew2 = 10/hmin;
gew2 = 10.0/hmin;
g_ewald = gew2;
fmid = diffpr(h_x,h_y,h_z,q2,acons);

7
src/USER-CUDA/pppm_cuda.cpp
View File

@ -221,9 +221,9 @@ void PPPMCuda::init()
error->all(FLERR,"Incorrect boundaries with slab PPPMCuda");
}
if (order > MAXORDER) {
if (order < 2 || order > MAXORDER) {
char str[128];
sprintf(str,"PPPMCuda order cannot be greater than %d",MAXORDER);
sprintf(str,"PPPMCuda order cannot be smaller than 2 or greater than %d",MAXORDER);
error->all(FLERR,str);
}
// free all arrays previously allocated
@ -302,8 +302,7 @@ void PPPMCuda::init()
int iteration = 0;
while (order > 0) {
while (order > 1) {
if (iteration && me == 0)
error->warning(FLERR,"Reducing PPPMCuda order b/c stencil extends "
"beyond neighbor processor");