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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6217 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-05-26 22:00:16 +00:00
parent b2adca8e0e
commit 0ca2e3b389
9 changed files with 79 additions and 59 deletions
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24
src/atom.cpp
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@ -31,7 +31,7 @@
#include "update.h"
#include "domain.h"
#include "group.h"
#include "accelerator.h"
#include "accelerator_cuda.h"
#include "memory.h"
#include "error.h"
@ -42,8 +42,6 @@ using namespace LAMMPS_NS;
#define EPSILON 1.0e-6
#define CUDA_CHUNK 3000
enum{NOACCEL,OPT,GPU,USERCUDA}; // same as lammps.cpp
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
@ -289,7 +287,7 @@ void Atom::create_avec(const char *style, int narg, char **arg, char *suffix)
AtomVec *Atom::new_avec(const char *style, int narg, char **arg,
char *suffix, int &sflag)
{
if (suffix && lmp->offaccel == 0) {
if (suffix && lmp->accelerator) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);
@ -1335,8 +1333,7 @@ void Atom::sort()
// download data from GPU if necessary
if (lmp->accelerator == USERCUDA && !lmp->cuda->oncpu)
lmp->cuda->downloadAll();
if (lmp->cuda && !lmp->cuda->oncpu) lmp->cuda->downloadAll();
// re-setup sort bins if needed
@ -1415,8 +1412,7 @@ void Atom::sort()
// upload data back to GPU if necessary
if (lmp->accelerator == USERCUDA && !lmp->cuda->oncpu)
lmp->cuda->uploadAll();
if (lmp->cuda && !lmp->cuda->oncpu) lmp->cuda->uploadAll();
// sanity check that current = permute
@ -1434,14 +1430,16 @@ void Atom::sort()
void Atom::setup_sort_bins()
{
// binsize = user setting or default
// default = 1/2 of neighbor cutoff for non-CUDA
// CUDA_CHUNK atoms/proc for CUDA
// binsize:
// user setting if explicitly set
// 1/2 of neighbor cutoff for non-CUDA
// CUDA_CHUNK atoms/proc for CUDA
// check if neighbor cutoff = 0.0
double binsize;
if (userbinsize > 0.0) binsize = userbinsize;
else if (lmp->accelerator == USERCUDA) {
else if (!lmp->cuda) binsize = 0.5 * neighbor->cutneighmax;
else {
if (domain->dimension == 3) {
double vol = (domain->boxhi[0]-domain->boxlo[0]) *
(domain->boxhi[1]-domain->boxlo[1]) *
@ -1452,7 +1450,7 @@ void Atom::setup_sort_bins()
(domain->boxhi[1]-domain->boxlo[1]);
binsize = pow(1.0*CUDA_CHUNK/natoms*area,1.0/2.0);
}
} else binsize = 0.5 * neighbor->cutneighmax;
}
if (binsize == 0.0) error->all("Atom sorting has bin size = 0.0");
double bininv = 1.0/binsize;