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Gurgen
2021-03-06 23:43:25 +03:00
parent 4960aeb3c8
commit e32d059d26
5 changed files with 470 additions and 25 deletions
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184
lib/gpu/lal_lj_smooth.cpp Normal file
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@ -0,0 +1,184 @@
/***************************************************************************
lj_smooth.cpp
-------------------
W. Michael Brown (ORNL)
Class for acceleration of the lj/smooth pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#if defined(USE_OPENCL)
#include "lj_smooth_cl.h"
#elif defined(USE_CUDART)
const char *lj=0;
#else
#include "lj_smooth_cubin.h"
#endif
#include "lal_lj_smooth.h"
#include <cassert>
namespace LAMMPS_AL {
#define LJSMOOTHT LJSMOOTH<numtyp, acctyp>
extern Device<PRECISION,ACC_PRECISION> device;
template <class numtyp, class acctyp>
LJSMOOTHT::LJSMOOTH() : BaseAtomic<numtyp,acctyp>(), _allocated(false) {
}
template <class numtyp, class acctyp>
LJSMOOTHT::~LJSMOOTH() {
clear();
}
template <class numtyp, class acctyp>
int LJSMOOTHT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
}
template <class numtyp, class acctyp>
int LJSMOOTHT::init(const int ntypes,
double **host_cutsq, double **host_lj1,
double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset,
double *host_special_lj, const int nlocal,
const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
const double gpu_split, FILE *_screen,
double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4,
double **cut_inner, double **cut_inner_sq) {
int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
_screen,lj_smooth,"k_lj_smooth");
if (success!=0)
return success;
// If atom type constants fit in shared memory use fast kernel
int lj_types=ntypes;
shared_types=false;
int max_shared_types=this->device->max_shared_types();
if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
lj_types=max_shared_types;
shared_types=true;
}
_lj_types=lj_types;
// Allocate a host write buffer for data initialization
UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device),
UCL_WRITE_ONLY);
for (int i=0; i<lj_types*lj_types; i++)
host_write[i]=0.0;
lj1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2,
host_cutsq, cut_inner_sq);
lj3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,lj3,host_write,host_lj3,host_lj4,
host_offset, cut_inner);
ljsw.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,ljsw,host_write,host_ljsw1,host_ljsw2,
host_ljsw3,host_ljsw4);
UCL_H_Vec<double> dview;
sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
dview.view(host_special_lj,4,*(this->ucl_device));
ucl_copy(sp_lj,dview,false);
_allocated=true;
this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+ljsw.row_bytes()+sp_lj.row_bytes();
return 0;
}
template <class numtyp, class acctyp>
void LJSMOOTHT::reinit(const int ntypes, double **host_cutsq, double **host_lj1,
double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset,
double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4,
double **cut_inner, double **cut_inner_sq) {
// Allocate a host write buffer for data initialization
UCL_H_Vec<numtyp> host_write(_lj_types*_lj_types*32,*(this->ucl_device),
UCL_WRITE_ONLY);
for (int i=0; i<_lj_types*_lj_types; i++)
host_write[i]=0.0;
this->atom->type_pack4(ntypes,_lj_types,lj1,host_write,host_lj1,host_lj2,
host_cutsq, cut_inner_sq);
this->atom->type_pack4(ntypes,_lj_types,lj3,host_write,host_lj3,host_lj4,
host_offset, cut_inner);
this->atom->type_pack4(ntypes,_lj_types,ljsw,host_write,host_ljsw1,host_ljsw2,
host_ljsw3,host_ljsw4);
}
template <class numtyp, class acctyp>
void LJSMOOTHT::clear() {
if (!_allocated)
return;
_allocated=false;
lj1.clear();
lj3.clear();
ljsw.clear();
sp_lj.clear();
this->clear_atomic();
}
template <class numtyp, class acctyp>
double LJSMOOTHT::host_memory_usage() const {
return this->host_memory_usage_atomic()+sizeof(LJSMOOTH<numtyp,acctyp>);
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void LJSMOOTHT::loop(const bool _eflag, const bool _vflag) {
// Compute the block size and grid size to keep all cores busy
const int BX=this->block_size();
int eflag, vflag;
if (_eflag)
eflag=1;
else
eflag=0;
if (_vflag)
vflag=1;
else
vflag=0;
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
int ainum=this->ans->inum();
int nbor_pitch=this->nbor->nbor_pitch();
this->time_pair.start();
if (shared_types) {
this->k_pair_fast.set_size(GX,BX);
this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &ljsw, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &lj1, &lj3, &ljsw, &_lj_types, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch, &this->_threads_per_atom);
}
this->time_pair.stop();
}
template class LJSMOOTH<PRECISION,ACC_PRECISION>;
}

92
lib/gpu/lal_lj_smooth.h Normal file
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@ -0,0 +1,92 @@
/***************************************************************************
lj_smooth.h
-------------------
W. Michael Brown (ORNL)
Class for acceleration of the lj/smooth pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#ifndef LAL_LJ_SMOOTH_H
#define LAL_LJ_SMOOTH_H
#include "lal_base_atomic.h"
namespace LAMMPS_AL {
template <class numtyp, class acctyp>
class LJSMOOTH : public BaseAtomic<numtyp, acctyp> {
public:
LJSMOOTH();
~LJSMOOTH();
/// Clear any previous data and set up for a new LAMMPS run
/** \param max_nbors initial number of rows in the neighbor matrix
* \param cell_size cutoff + skin
* \param gpu_split fraction of particles handled by device
*
* Returns:
* - 0 if successful
* - -1 if fix gpu not found
* - -3 if there is an out of memory error
* - -4 if the GPU library was not compiled for GPU
* - -5 Double precision is not supported on card **/
int init(const int ntypes, double **host_cutsq,
double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset, double *host_special_lj,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
const double gpu_split, FILE *screen,
double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4,
double **cut_inner, double **cut_inner_sq);
/// Send updated coeffs from host to device (to be compatible with fix adapt)
void reinit(const int ntypes, double **host_cutsq,
double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset,
double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4,
double **cut_inner, double **cut_inner_sq);
/// Clear all host and device data
/** \note This is called at the beginning of the init() routine **/
void clear();
/// Returns memory usage on device per atom
int bytes_per_atom(const int max_nbors) const;
/// Total host memory used by library for pair style
double host_memory_usage() const;
// --------------------------- TYPE DATA --------------------------
/// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq, lj1.w = cut_inner_sq
UCL_D_Vec<numtyp4> lj1;
/// lj3.x = lj3, lj3.y = lj4, lj3.z = offset, lj3.w = cut_inner
UCL_D_Vec<numtyp4> lj3;
/// ljsw.x = ljsw1, ljsw.y = ljsw2, ljsw.z = ljsw3, ljsw.w = ljsw4
UCL_D_Vec<numtyp4> ljsw;
/// Special LJ values
UCL_D_Vec<numtyp> sp_lj;
/// If atom type constants fit in shared memory, use fast kernels
bool shared_types;
/// Number of atom types
int _lj_types;
private:
bool _allocated;
void loop(const bool _eflag, const bool _vflag);
};
}
#endif

146
lib/gpu/lal_lj_smooth_ext.cpp Normal file
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@ -0,0 +1,146 @@
/***************************************************************************
lj_smooth_ext.cpp
-------------------
W. Michael Brown (ORNL)
Functions for LAMMPS access to lj/smooth acceleration routines.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#include <iostream>
#include <cassert>
#include <cmath>
#include "lal_lj_smooth.h"
using namespace std;
using namespace LAMMPS_AL;
static LJSMOOTH<PRECISION,ACC_PRECISION> LJSMTMF;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int ljsmt_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
double **offset, double *special_lj, const int inum,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen,
double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4, double **cut_inner, double **cut_inner_sq) {
LJSMTMF.clear();
gpu_mode=LJSMTMF.device->gpu_mode();
double gpu_split=LJSMTMF.device->particle_split();
int first_gpu=LJSMTMF.device->first_device();
int last_gpu=LJSMTMF.device->last_device();
int world_me=LJSMTMF.device->world_me();
int gpu_rank=LJSMTMF.device->gpu_rank();
int procs_per_gpu=LJSMTMF.device->procs_per_gpu();
LJSMTMF.device->init_message(screen,"lj/smooth",first_gpu,last_gpu);
bool message=false;
if (LJSMTMF.device->replica_me()==0 && screen)
message=true;
if (message) {
fprintf(screen,"Initializing Device and compiling on process 0...");
fflush(screen);
}
int init_ok=0;
if (world_me==0)
init_ok=LJSMTMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
host_lj4, offset, special_lj, inum, nall, 300,
maxspecial, cell_size, gpu_split, screen,
host_ljsw1, host_ljsw2, host_ljsw3, host_ljsw4, cut_inner, cut_inner_sq);
LJSMTMF.device->world_barrier();
if (message)
fprintf(screen,"Done.\n");
for (int i=0; i<procs_per_gpu; i++) {
if (message) {
if (last_gpu-first_gpu==0)
fprintf(screen,"Initializing Device %d on core %d...",first_gpu,i);
else
fprintf(screen,"Initializing Devices %d-%d on core %d...",first_gpu,
last_gpu,i);
fflush(screen);
}
if (gpu_rank==i && world_me!=0)
init_ok=LJSMTMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
offset, special_lj, inum, nall, 300, maxspecial,
cell_size, gpu_split, screen, host_ljsw1, host_ljsw2, host_ljsw3,
host_ljsw4, cut_inner, cut_inner_sq);
LJSMTMF.device->gpu_barrier();
if (message)
fprintf(screen,"Done.\n");
}
if (message)
fprintf(screen,"\n");
if (init_ok==0)
LJSMTMF.estimate_gpu_overhead();
return init_ok;
}
// ---------------------------------------------------------------------------
// Copy updated coeffs from host to device
// ---------------------------------------------------------------------------
void ljsmt_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
double **offset, double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4, double **cut_inner, double **cut_inner_sq) {
int world_me=LJSMTMF.device->world_me();
int gpu_rank=LJSMTMF.device->gpu_rank();
int procs_per_gpu=LJSMTMF.device->procs_per_gpu();
if (world_me==0)
LJSMTMF.reinit(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, offset, host_ljsw1, host_ljsw2, host_ljsw3, host_ljsw4, cut_inner, cut_inner_sq);
LJSMTMF.device->world_barrier();
for (int i=0; i<procs_per_gpu; i++) {
if (gpu_rank==i && world_me!=0)
LJSMTMF.reinit(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, offset, host_ljsw1, host_ljsw2, host_ljsw3, host_ljsw4, cut_inner, cut_inner_sq);
LJSMTMF.device->gpu_barrier();
}
}
void ljsmt_gpu_clear() {
LJSMTMF.clear();
}
int ** ljsmt_gpu_compute_n(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, tagint *tag, int **nspecial,
tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time,
bool &success) {
return LJSMTMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
subhi, tag, nspecial, special, eflag, vflag, eatom,
vatom, host_start, ilist, jnum, cpu_time, success);
}
void ljsmt_gpu_compute(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
const double cpu_time, bool &success) {
LJSMTMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
}
double ljsmt_gpu_bytes() {
return LJSMTMF.host_memory_usage();
}

67
src/GPU/pair_lj_smooth_gpu.cpp
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@ -40,34 +40,40 @@ using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition
int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
int ljsmt_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
double **offset, double *special_lj, const int nlocal,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen);
const double cell_size, int &gpu_mode, FILE *screen,
double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4,
double **cut_inner, double **cut_innersq);
void ljl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
void ljsmt_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
double **offset);
double **offset,
double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4,
double **cut_inner, double **cut_innersq);
void ljl_gpu_clear();
int ** ljl_gpu_compute_n(const int ago, const int inum,
void ljsmt_gpu_clear();
int ** ljsmt_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, tagint *tag, int **nspecial,
tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum,
const double cpu_time, bool &success);
void ljl_gpu_compute(const int ago, const int inum, const int nall,
void ljsmt_gpu_compute(const int ago, const int inum, const int nall,
double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
const double cpu_time, bool &success);
double ljl_gpu_bytes();
double ljsmt_gpu_bytes();
/* ---------------------------------------------------------------------- */
PairLJSmoothGPU::PairLJSmoothGPU(LAMMPS *lmp) : PairLJCut(lmp), gpu_mode(GPU_FORCE)
PairLJSmoothGPU::PairLJSmoothGPU(LAMMPS *lmp) : PairLJSmooth(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
cpu_time = 0.0;
@ -81,7 +87,7 @@ PairLJSmoothGPU::PairLJSmoothGPU(LAMMPS *lmp) : PairLJCut(lmp), gpu_mode(GPU_FOR
PairLJSmoothGPU::~PairLJSmoothGPU()
{
ljl_gpu_clear();
ljsmt_gpu_clear();
}
/* ---------------------------------------------------------------------- */
@ -108,7 +114,7 @@ void PairLJSmoothGPU::compute(int eflag, int vflag)
domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi);
}
inum = atom->nlocal;
firstneigh = ljl_gpu_compute_n(neighbor->ago, inum, nall,
firstneigh = ljsmt_gpu_compute_n(neighbor->ago, inum, nall,
atom->x, atom->type, sublo,
subhi, atom->tag, atom->nspecial,
atom->special, eflag, vflag, eflag_atom,
@ -119,7 +125,7 @@ void PairLJSmoothGPU::compute(int eflag, int vflag)
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
ljl_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
ljsmt_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
vflag_atom, host_start, cpu_time, success);
}
@ -140,10 +146,10 @@ void PairLJSmoothGPU::compute(int eflag, int vflag)
void PairLJSmoothGPU::init_style()
{
cut_respa = nullptr;
//cut_respa = nullptr;
if (force->newton_pair)
error->all(FLERR,"Cannot use newton pair with lj/cut/gpu pair style");
error->all(FLERR,"Cannot use newton pair with lj/smooth/gpu pair style");
// Repeat cutsq calculation because done after call to init_style
double maxcut = -1.0;
@ -165,10 +171,11 @@ void PairLJSmoothGPU::init_style()
int maxspecial=0;
if (atom->molecular)
maxspecial=atom->maxspecial;
int success = ljl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
int success = ljsmt_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
offset, force->special_lj, atom->nlocal,
atom->nlocal+atom->nghost, 300, maxspecial,
cell_size, gpu_mode, screen);
cell_size, gpu_mode, screen, ljsw1, ljsw2,
ljsw3, ljsw4, cut_inner, cut_inner_sq);
GPU_EXTRA::check_flag(success,error,world);
if (gpu_mode == GPU_FORCE) {
@ -184,7 +191,7 @@ void PairLJSmoothGPU::reinit()
{
Pair::reinit();
ljl_gpu_reinit(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset);
ljsmt_gpu_reinit(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, ljsw1, ljsw2, ljsw3, ljsw4, cut_inner, cut_inner_sq);
}
/* ---------------------------------------------------------------------- */
@ -192,7 +199,7 @@ void PairLJSmoothGPU::reinit()
double PairLJSmoothGPU::memory_usage()
{
double bytes = Pair::memory_usage();
return bytes + ljl_gpu_bytes();
return bytes + ljsmt_gpu_bytes();
}
/* ---------------------------------------------------------------------- */
@ -202,6 +209,7 @@ void PairLJSmoothGPU::cpu_compute(int start, int inum, int eflag, int /* vflag *
int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,r2inv,r6inv,forcelj,factor_lj;
double r,t,tsq,fskin;
int *jlist;
double **x = atom->x;
@ -233,8 +241,18 @@ void PairLJSmoothGPU::cpu_compute(int start, int inum, int eflag, int /* vflag *
if (rsq < cutsq[itype][jtype]) {
r2inv = 1.0/rsq;
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
if (rsq < cut_inner_sq[itype][jtype]) {
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv-lj2[itype][jtype]);
} else {
r = sqrt(rsq);
t = r - cut_inner[itype][jtype];
tsq = t*t;
fskin = ljsw1[itype][jtype] + ljsw2[itype][jtype]*t +
ljsw3[itype][jtype]*tsq + ljsw4[itype][jtype]*tsq*t;
forcelj = fskin*r;
}
fpair = factor_lj*forcelj*r2inv;
f[i][0] += delx*fpair;
@ -242,8 +260,13 @@ void PairLJSmoothGPU::cpu_compute(int start, int inum, int eflag, int /* vflag *
f[i][2] += delz*fpair;
if (eflag) {
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
offset[itype][jtype];
if (rsq < cut_inner_sq[itype][jtype])
evdwl = r6inv * (lj3[itype][jtype]*r6inv -
lj4[itype][jtype]) - offset[itype][jtype];
else
evdwl = ljsw0[itype][jtype] - ljsw1[itype][jtype]*t -
ljsw2[itype][jtype]*tsq/2.0 - ljsw3[itype][jtype]*tsq*t/3.0 -
ljsw4[itype][jtype]*tsq*tsq/4.0 - offset[itype][jtype];
evdwl *= factor_lj;
}

6
src/GPU/pair_lj_smooth_gpu.h
View File

@ -20,11 +20,11 @@ PairStyle(lj/smooth/gpu,PairLJSmoothGPU)
#ifndef LMP_PAIR_LJ_SMOOTH_GPU_H
#define LMP_PAIR_LJ_SMOOTH_GPU_H
#include "pair_lj_cut.h"
#include "pair_lj_smooth.h"
namespace LAMMPS_NS {
class PairLJSmoothGPU : public PairLJCut {
class PairLJSmoothGPU : public PairLJSmooth {
public:
PairLJSmoothGPU(LAMMPS *lmp);
~PairLJSmoothGPU();
@ -52,7 +52,7 @@ E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
E: Cannot use newton pair with lj/cut/gpu pair style
E: Cannot use newton pair with lj/smooth/gpu pair style
Self-explanatory.