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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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This commit is contained in:
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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4
src/Makefile
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@ -17,8 +17,8 @@ PACKAGE = asphere class2 colloid dipole dsmc gpu granular \
kspace manybody meam molecule opt peri poems reax replica \
shock srd xtc
PACKUSER = user-ackland user-atc user-cd-eam user-cg-cmm user-eff \
user-ewaldn user-imd user-reaxc user-smd
PACKUSER = user-ackland user-atc user-cd-eam user-cg-cmm user-cuda \
user-eff user-ewaldn user-imd user-reaxc user-smd
PACKALL = $(PACKAGE) $(PACKUSER)

21
src/accelerator.h → src/accelerator_cuda.h
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@ -11,12 +11,26 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef LMP_ACCELERATOR_CUDA_H
#define LMP_ACCELERATOR_CUDA_H
// true interface to USER-CUDA
// used when USER-CUDA is installed
#ifdef LMP_USER_CUDA
#include "cuda.h"
#include "comm_cuda.h"
#include "domain_cuda.h"
#include "neighbor_cuda.h"
#include "modify_cuda.h"
#include "verlet_cuda.h"
#else
// dummy interface to USER-CUDA
// used when USER-CUDA is not installed
#ifndef LMP_ACCELERATOR_H
#define LMP_ACCELERATOR_H
#include "comm.h"
#include "modify.h"
#include "verlet.h"
@ -71,3 +85,4 @@ class VerletCuda : public Verlet {
}
#endif
#endif

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;

2
src/force.cpp
View File

@ -144,7 +144,7 @@ void Force::create_pair(const char *style, char *suffix)
Pair *Force::new_pair(const char *style, char *suffix, int &sflag)
{
if (suffix && lmp->offaccel == 0) {
if (suffix && lmp->accelerator) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);

6
src/input.cpp
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@ -42,7 +42,7 @@
#include "neighbor.h"
#include "special.h"
#include "variable.h"
#include "accelerator.h"
#include "accelerator_cuda.h"
#include "error.h"
#include "memory.h"
@ -813,13 +813,13 @@ void Input::accelerator()
if (strcmp(arg[0],"off") == 0) {
if (narg != 1) error->all("Illegal accelerator command");
lmp->offaccel = 1;
lmp->accelerator = 0;
return;
}
if (strcmp(arg[0],"on") == 0) {
if (narg != 1) error->all("Illegal accelerator command");
lmp->offaccel = 0;
lmp->accelerator = 1;
return;
}

69
src/lammps.cpp
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@ -27,13 +27,11 @@
#include "modify.h"
#include "group.h"
#include "output.h"
#include "accelerator.h"
#include "accelerator_cuda.h"
#include "timer.h"
using namespace LAMMPS_NS;
enum{NOACCEL,OPT,GPU,USERCUDA};
/* ----------------------------------------------------------------------
start up LAMMPS
allocate fundamental classes (memory, error, universe, input)
@ -52,15 +50,30 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
screen = NULL;
logfile = NULL;
// create CUDA class
// cuda = true version if USER-CUDA installed, else dummy
cuda = new Cuda(this);
if (!cuda->cuda_exists) {
delete cuda;
cuda = NULL;
}
// parse input switches
int inflag = 0;
int screenflag = 0;
int logflag = 0;
accelerator = NOACCEL;
asuffix = NULL;
offaccel = 0;
cuda = NULL;
if (cuda) {
int n = strlen("cuda") + 1;
asuffix = new char[n];
strcpy(asuffix,"cuda");
accelerator = 1;
} else {
asuffix = NULL;
accelerator = 0;
}
int iarg = 1;
@ -101,12 +114,20 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
} else if (strcmp(arg[iarg],"-accel") == 0 ||
strcmp(arg[iarg],"-a") == 0) {
if (iarg+2 > narg) error->universe_all("Invalid command-line argument");
if (strcmp(arg[iarg+1],"opt") == 0) accelerator = OPT;
else if (strcmp(arg[iarg+1],"gpu") == 0) accelerator = GPU;
else if (strcmp(arg[iarg+1],"cuda") == 0) accelerator = USERCUDA;
else error->universe_all("Invalid command-line argument");
asuffix = new char[8];
strcpy(asuffix,arg[iarg+1]);
if (strcmp(arg[iarg+1],"none") == 0) {
delete [] asuffix;
asuffix = NULL;
accelerator = 0;
} else if (strcmp(arg[iarg+1],"opt") == 0 ||
strcmp(arg[iarg+1],"gpu") == 0 ||
strcmp(arg[iarg+1],"cuda") == 0) {
int n = strlen(arg[iarg+1]) + 1;
asuffix = new char[n];
strcpy(asuffix,arg[iarg+1]);
accelerator = 1;
}
if (strcmp(asuffix,"cuda") == 0 && !cuda)
error->all("Cannot use -a cuda without USER-CUDA package installed");
iarg += 2;
} else error->universe_all("Invalid command-line argument");
}
@ -277,16 +298,6 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
if (mpisize != sizeof(bigint))
error->all("MPI_LMP_BIGINT and bigint in lmptype.h are not compatible");
// check consistency of -a switch with installed packages
// for OPT and GPU, no problem if not installed
// for USER-CUDA, throw error if not installed
if (accelerator == USERCUDA) {
cuda = new Cuda(this);
if (!cuda->cuda_exists)
error->all("Command-line switch requires USER-CUDA package be installed");
}
// allocate input class now that MPI is fully setup
input = new Input(this,narg,arg);
@ -307,7 +318,6 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
LAMMPS::~LAMMPS()
{
destroy();
if (accelerator == USERCUDA) delete cuda;
if (universe->nworlds == 1) {
if (logfile) fclose(logfile);
@ -320,6 +330,7 @@ LAMMPS::~LAMMPS()
if (world != universe->uworld) MPI_Comm_free(&world);
delete [] asuffix;
delete cuda;
delete input;
delete universe;
@ -337,19 +348,19 @@ void LAMMPS::create()
{
atom = new Atom(this);
if (accelerator == USERCUDA) neighbor = new NeighborCuda(this);
if (cuda) neighbor = new NeighborCuda(this);
else neighbor = new Neighbor(this);
if (accelerator == USERCUDA) comm = new CommCuda(this);
if (cuda) comm = new CommCuda(this);
else comm = new Comm(this);
if (accelerator == USERCUDA) domain = new DomainCuda(this);
if (cuda) domain = new DomainCuda(this);
else domain = new Domain(this);
group = new Group(this);
force = new Force(this); // must be after group, to create temperature
if (accelerator == USERCUDA) modify = new ModifyCuda(this);
if (cuda) modify = new ModifyCuda(this);
else modify = new Modify(this);
output = new Output(this); // must be after group, so "all" exists
@ -364,7 +375,7 @@ void LAMMPS::create()
void LAMMPS::init()
{
if (accelerator == USERCUDA) cuda->accelerator(0,NULL);
if (cuda) cuda->accelerator(0,NULL);
update->init();
force->init(); // pair must come after update due to minimizer

3
src/lammps.h
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@ -42,9 +42,8 @@ class LAMMPS {
FILE *screen; // screen output
FILE *logfile; // logfile
int accelerator; // accelerator flag
char *asuffix; // accelerator suffix
int offaccel; // 1 if accelerator flag currently disabled
int accelerator; // 1 if asuffix enabled, 0 if disabled
class Cuda *cuda; // CUDA accelerator class
LAMMPS(int, char **, MPI_Comm);

4
src/modify.cpp
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@ -640,7 +640,7 @@ void Modify::add_fix(int narg, char **arg, char *suffix)
int success = 0;
if (suffix && lmp->offaccel == 0) {
if (suffix && lmp->accelerator) {
char estyle[256];
sprintf(estyle,"%s/%s",arg[2],suffix);
success = 1;
@ -784,7 +784,7 @@ void Modify::add_compute(int narg, char **arg, char *suffix)
int success = 0;
if (suffix && lmp->offaccel == 0) {
if (suffix && lmp->accelerator) {
char estyle[256];
sprintf(estyle,"%s/%s",arg[2],suffix);
success = 1;

5
src/update.cpp
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@ -25,14 +25,11 @@
#include "region.h"
#include "compute.h"
#include "output.h"
#include "accelerator.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
enum{NOACCEL,OPT,GPU,USERCUDA}; // same as lammps.cpp
/* ---------------------------------------------------------------------- */
Update::Update(LAMMPS *lmp) : Pointers(lmp)
@ -225,7 +222,7 @@ void Update::new_integrate(char *style, int narg, char **arg,
{
int success = 0;
if (suffix && lmp->offaccel == 0) {
if (suffix && lmp->accelerator) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);