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rLAMMPS lammps
pair_sw_cuda_kernel_nc.cu
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
Original Version:
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
See the README file in the top-level LAMMPS directory.
-----------------------------------------------------------------------
USER-CUDA Package and associated modifications:
https://sourceforge.net/projects/lammpscuda/
Christian Trott, christian.trott@tu-ilmenau.de
Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
Theoretical Physics II, University of Technology Ilmenau, Germany
See the README file in the USER-CUDA directory.
This software is distributed under the GNU General Public License.
------------------------------------------------------------------------- */
#define Pi F_F(3.1415926535897932384626433832795)
#define PI Pi
#define PI2 F_F(0.5)*Pi
#define PI4 F_F(0.25)*Pi
__device__ void twobody(int iparam, F_FLOAT rsq, F_FLOAT &fforce,
int eflag, ENERGY_FLOAT &eng)
{
F_FLOAT r, rp, rq, rainv, expsrainv;
r = sqrt(rsq);
rp = pow(r, -params_sw[iparam].powerp);
rq = pow(r, -params_sw[iparam].powerq);
rainv = 1.0 / (r - params_sw[iparam].cut);
expsrainv = exp(params_sw[iparam].sigma * rainv);
fforce = (params_sw[iparam].c1 * rp - params_sw[iparam].c2 * rq +
(params_sw[iparam].c3 * rp - params_sw[iparam].c4 * rq) * rainv * rainv * r) * expsrainv / rsq;
if(eflag) eng += (params_sw[iparam].c5 * rp - params_sw[iparam].c6 * rq) * expsrainv;
}
__device__ void threebody(int paramij, int paramik, int paramijk,
F_FLOAT4 &delr1,
F_FLOAT4 &delr2,
F_FLOAT3 &fj, F_FLOAT3 &fk, int eflag, ENERGY_FLOAT &eng)
{
F_FLOAT r1, rinvsq1, rainv1, gsrainv1, gsrainvsq1, expgsrainv1;
F_FLOAT r2, rinvsq2, rainv2, gsrainv2, gsrainvsq2, expgsrainv2;
F_FLOAT rinv12, cs, delcs, delcssq, facexp, facrad, frad1, frad2;
F_FLOAT facang, facang12, csfacang, csfac1, csfac2;
r1 = sqrt(delr1.w);
rinvsq1 = F_F(1.0) / delr1.w;
rainv1 = F_F(1.0) / (r1 - params_sw[paramij].cut);
gsrainv1 = params_sw[paramij].sigma_gamma * rainv1;
gsrainvsq1 = gsrainv1 * rainv1 / r1;
expgsrainv1 = exp(gsrainv1);
r2 = sqrt(delr2.w);
rinvsq2 = F_F(1.0) / delr2.w;
rainv2 = F_F(1.0) / (r2 - params_sw[paramik].cut);
gsrainv2 = params_sw[paramik].sigma_gamma * rainv2;
gsrainvsq2 = gsrainv2 * rainv2 / r2;
expgsrainv2 = exp(gsrainv2);
rinv12 = F_F(1.0) / (r1 * r2);
cs = (delr1.x * delr2.x + delr1.y * delr2.y + delr1.z * delr2.z) * rinv12;
delcs = cs - params_sw[paramijk].costheta;
delcssq = delcs * delcs;
facexp = expgsrainv1 * expgsrainv2;
// facrad = sqrt(paramij->lambda_epsilon*paramik->lambda_epsilon) *
// facexp*delcssq;
facrad = params_sw[paramijk].lambda_epsilon * facexp * delcssq;
frad1 = facrad * gsrainvsq1;
frad2 = facrad * gsrainvsq2;
facang = params_sw[paramijk].lambda_epsilon2 * facexp * delcs;
facang12 = rinv12 * facang;
csfacang = cs * facang;
csfac1 = rinvsq1 * csfacang;
fj.x = delr1.x * (frad1 + csfac1) - delr2.x * facang12;
fj.y = delr1.y * (frad1 + csfac1) - delr2.y * facang12;
fj.z = delr1.z * (frad1 + csfac1) - delr2.z * facang12;
csfac2 = rinvsq2 * csfacang;
fk.x = delr2.x * (frad2 + csfac2) - delr1.x * facang12;
fk.y = delr2.y * (frad2 + csfac2) - delr1.y * facang12;
fk.z = delr2.z * (frad2 + csfac2) - delr1.z * facang12;
if(eflag) eng += F_F(2.0) * facrad;
}
__device__ void threebody_fj(int paramij, int paramik, int paramijk,
F_FLOAT4 &delr1,
F_FLOAT4 &delr2,
F_FLOAT3 &fj)
{
F_FLOAT r1, rinvsq1, rainv1, gsrainv1, gsrainvsq1, expgsrainv1;
F_FLOAT r2, rainv2, gsrainv2, expgsrainv2;
F_FLOAT rinv12, cs, delcs, delcssq, facexp, facrad, frad1;
F_FLOAT facang, facang12, csfacang, csfac1;
r1 = sqrt(delr1.w);
rinvsq1 = F_F(1.0) / delr1.w;
rainv1 = F_F(1.0) / (r1 - params_sw[paramij].cut);
gsrainv1 = params_sw[paramij].sigma_gamma * rainv1;
gsrainvsq1 = gsrainv1 * rainv1 / r1;
expgsrainv1 = exp(gsrainv1);
r2 = sqrt(delr2.w);
rainv2 = F_F(1.0) / (r2 - params_sw[paramik].cut);
gsrainv2 = params_sw[paramik].sigma_gamma * rainv2;
expgsrainv2 = exp(gsrainv2);
rinv12 = F_F(1.0) / (r1 * r2);
cs = (delr1.x * delr2.x + delr1.y * delr2.y + delr1.z * delr2.z) * rinv12;
delcs = cs - params_sw[paramijk].costheta;
delcssq = delcs * delcs;
facexp = expgsrainv1 * expgsrainv2;
// facrad = sqrt(paramij->lambda_epsilon*paramik->lambda_epsilon) *
// facexp*delcssq;
facrad = params_sw[paramijk].lambda_epsilon * facexp * delcssq;
frad1 = facrad * gsrainvsq1;
facang = params_sw[paramijk].lambda_epsilon2 * facexp * delcs;
facang12 = rinv12 * facang;
csfacang = cs * facang;
csfac1 = rinvsq1 * csfacang;
fj.x = delr1.x * (frad1 + csfac1) - delr2.x * facang12;
fj.y = delr1.y * (frad1 + csfac1) - delr2.y * facang12;
fj.z = delr1.z * (frad1 + csfac1) - delr2.z * facang12;
}
__global__ void Pair_SW_Kernel_TpA_RIJ()//F_FLOAT4* _glob_r_ij,int* _glob_numneigh_red,int* _glob_neighbors_red,int* _glob_neightype_red)
{
int ii = (blockIdx.x * gridDim.y + blockIdx.y) * blockDim.x + threadIdx.x;
if(ii >= _nall) return;
X_FLOAT4 myxtype;
F_FLOAT4 delij;
F_FLOAT xtmp, ytmp, ztmp;
int itype, jnum, i, j;
int* jlist;
int neigh_red = 0;
i = ii;//_ilist[ii];
myxtype = fetchXType(i);
xtmp = myxtype.x;
ytmp = myxtype.y;
ztmp = myxtype.z;
itype = map[(static_cast <int>(myxtype.w))];
jnum = _numneigh[i];
jlist = &_neighbors[i];
__syncthreads();
for(int jj = 0; jj < jnum; jj++) {
if(jj < jnum) {
j = jlist[jj * _nall];
j &= NEIGHMASK;
myxtype = fetchXType(j);
delij.x = xtmp - myxtype.x;
delij.y = ytmp - myxtype.y;
delij.z = ztmp - myxtype.z;
int jtype = map[(static_cast <int>(myxtype.w))];
int iparam_ij = elem2param[(itype * nelements + jtype) * nelements + jtype];
delij.w = vec3_dot(delij, delij);
if(delij.w < params_sw[iparam_ij].cutsq) {
_glob_neighbors_red[i + neigh_red * _nall] = j;
_glob_neightype_red[i + neigh_red * _nall] = jtype;
_glob_r_ij[i + neigh_red * _nall] = delij;
neigh_red++;
}
}
}
_glob_numneigh_red[i] = neigh_red;
}
template <int eflag, int vflagm>
__global__ void Pair_SW_Kernel_TpA(int eflag_atom, int vflag_atom) //,F_FLOAT* _glob_zeta_ij,F_FLOAT4* _glob_r_ij,int* _glob_numneigh_red,int* _glob_neighbors_red,int* _glob_neightype_red)
{
ENERGY_FLOAT evdwl = ENERGY_F(0.0);
ENERGY_FLOAT* sharedE = &sharedmem[threadIdx.x];
ENERGY_FLOAT* sharedV = &sharedmem[threadIdx.x];
F_FLOAT* shared_F_F = (F_FLOAT*) sharedmem;
if((eflag || eflag_atom) && (vflagm || vflag_atom)) shared_F_F = (F_FLOAT*) &sharedmem[7 * blockDim.x];
else if(eflag) shared_F_F = (F_FLOAT*) &sharedmem[blockDim.x];
else if(vflagm) shared_F_F = (F_FLOAT*) &sharedmem[6 * blockDim.x];
shared_F_F += threadIdx.x;
if(eflag_atom || eflag) {
sharedE[0] = ENERGY_F(0.0);
sharedV += blockDim.x;
}
if(vflagm || vflag_atom) {
sharedV[0 * blockDim.x] = ENERGY_F(0.0);
sharedV[1 * blockDim.x] = ENERGY_F(0.0);
sharedV[2 * blockDim.x] = ENERGY_F(0.0);
sharedV[3 * blockDim.x] = ENERGY_F(0.0);
sharedV[4 * blockDim.x] = ENERGY_F(0.0);
sharedV[5 * blockDim.x] = ENERGY_F(0.0);
}
int jnum_red = 0;
#define fxtmp shared_F_F[0]
#define fytmp shared_F_F[blockDim.x]
#define fztmp shared_F_F[2*blockDim.x]
//#define jnum_red (static_cast <int> (shared_F_F[3*blockDim.x]))
int ii = (blockIdx.x * gridDim.y + blockIdx.y) * blockDim.x + threadIdx.x;
X_FLOAT4 myxtype_i, myxtype_j, myxtype_k;
F_FLOAT4 delij, delik, deljk;
F_FLOAT fpair;
int itype, i, j;
int* jlist_red;
if(ii < _inum) {
i = _ilist[ii];
if(vflagm)
myxtype_i = fetchXType(i);
//itype=map[(static_cast <int> (myxtype_i.w))];
itype = map[_type[i]];
fxtmp = F_F(0.0);
fytmp = F_F(0.0);
fztmp = F_F(0.0);
//shared_F_F[3*blockDim.x] = _glob_numneigh_red[i];
jnum_red = _glob_numneigh_red[i];
jlist_red = &_glob_neighbors_red[i];
}
__syncthreads();
#pragma unroll 1
for(int jj = 0; jj < jnum_red; jj++) {
if(i < _nlocal) {
fpair = F_F(0.0);
j = jlist_red[jj * _nall];
j &= NEIGHMASK;
if(vflagm)
myxtype_j = fetchXType(j);
int jtype = _glob_neightype_red[i + jj * _nall];
delij = _glob_r_ij[i + jj * _nall];
volatile int iparam_ij = elem2param[(itype * nelements + jtype) * nelements + jtype];
volatile int iparam_ji = elem2param[(jtype * nelements + itype) * nelements + itype];
if(delij.w < params_sw[iparam_ij].cutsq) {
F_FLOAT dxfp, dyfp, dzfp;
twobody(iparam_ij, delij.w, fpair, eflag, evdwl);
fxtmp += dxfp = delij.x * fpair;
fytmp += dyfp = delij.y * fpair;
fztmp += dzfp = delij.z * fpair;
if(vflagm) {
sharedV[0 * blockDim.x] += delij.x * dxfp;
sharedV[1 * blockDim.x] += delij.y * dyfp;
sharedV[2 * blockDim.x] += delij.z * dzfp;
sharedV[3 * blockDim.x] += delij.x * dyfp;
sharedV[4 * blockDim.x] += delij.x * dzfp;
sharedV[5 * blockDim.x] += delij.y * dzfp;
}
vec3_scale(F_F(-1.0), delij, delij);
#pragma unroll 1
for(int kk = jj + 1; kk < jnum_red; kk++) {
int k = jlist_red[kk * _nall];
k &= NEIGHMASK;
if(vflagm)
myxtype_k = fetchXType(k);
delik = _glob_r_ij[i + kk * _nall];
int ktype = _glob_neightype_red[i + kk * _nall];
int iparam_ik = elem2param[(itype * nelements + ktype) * nelements + ktype];
int iparam_ijk = elem2param[(itype * nelements + jtype) * nelements + ktype];
vec3_scale(F_F(-1.0), delik, delik);
if(delik.w <= params_sw[iparam_ijk].cutsq) {
F_FLOAT3 fj, fk;
threebody(iparam_ij, iparam_ik, iparam_ijk,
delij, delik, fj, fk, eflag, evdwl);
fxtmp -= fj.x + fk.x;
fytmp -= fj.y + fk.y;
fztmp -= fj.z + fk.z;
if(vflagm) {
sharedV[0 * blockDim.x] -= ENERGY_F(2.0) * myxtype_i.x * (fj.x + fk.x);
sharedV[1 * blockDim.x] -= ENERGY_F(2.0) * myxtype_i.y * (fj.y + fk.y);
sharedV[2 * blockDim.x] -= ENERGY_F(2.0) * myxtype_i.z * (fj.z + fk.z);
sharedV[3 * blockDim.x] -= ENERGY_F(2.0) * myxtype_i.x * (fj.y + fk.y);
sharedV[4 * blockDim.x] -= ENERGY_F(2.0) * myxtype_i.x * (fj.z + fk.z);
sharedV[5 * blockDim.x] -= ENERGY_F(2.0) * myxtype_i.y * (fj.z + fk.z);
sharedV[0 * blockDim.x] += ENERGY_F(2.0) * myxtype_j.x * fj.x;
sharedV[1 * blockDim.x] += ENERGY_F(2.0) * myxtype_j.y * fj.y;
sharedV[2 * blockDim.x] += ENERGY_F(2.0) * myxtype_j.z * fj.z;
sharedV[3 * blockDim.x] += ENERGY_F(2.0) * myxtype_j.x * fj.y;
sharedV[4 * blockDim.x] += ENERGY_F(2.0) * myxtype_j.x * fj.z;
sharedV[5 * blockDim.x] += ENERGY_F(2.0) * myxtype_j.y * fj.z;
sharedV[0 * blockDim.x] += ENERGY_F(2.0) * myxtype_k.x * fk.x;
sharedV[1 * blockDim.x] += ENERGY_F(2.0) * myxtype_k.y * fk.y;
sharedV[2 * blockDim.x] += ENERGY_F(2.0) * myxtype_k.z * fk.z;
sharedV[3 * blockDim.x] += ENERGY_F(2.0) * myxtype_k.x * fk.y;
sharedV[4 * blockDim.x] += ENERGY_F(2.0) * myxtype_k.x * fk.z;
sharedV[5 * blockDim.x] += ENERGY_F(2.0) * myxtype_k.y * fk.z;
}
}
}
int j_jnum_red = _glob_numneigh_red[j];
int* j_jlist_red = &_glob_neighbors_red[j];
int j_ii = 0;
//#pragma unroll 1
for(int j_kk = 0; j_kk < j_jnum_red; j_kk++) {
if(j_jlist_red[j_kk * _nall] == i) j_ii = j_kk;
}
#pragma unroll 1
for(int kk = 0; kk < j_jnum_red; kk++) {
if(j_ii == kk) continue;
int k = j_jlist_red[kk * _nall];
k &= NEIGHMASK;
deljk = _glob_r_ij[j + kk * _nall];
vec3_scale(F_F(-1.0), deljk, deljk);
int ktype = _glob_neightype_red[j + kk * _nall];
int iparam_ji = elem2param[(jtype * nelements + itype) * nelements + itype];
int iparam_jk = elem2param[(jtype * nelements + ktype) * nelements + ktype];
int iparam_jik = elem2param[(jtype * nelements + itype) * nelements + ktype];
vec3_scale(F_F(-1.0), delij, delij);
if(deljk.w <= params_sw[iparam_jik].cutsq) {
F_FLOAT3 fj;
threebody_fj(iparam_ji, iparam_jk, iparam_jik,
delij, deljk, fj);
fxtmp += fj.x;
fytmp += fj.y;
fztmp += fj.z;
}
vec3_scale(F_F(-1.0), delij, delij);
}
}
}
}
__syncthreads();
if(ii < _inum) {
F_FLOAT* my_f;
if(_collect_forces_later) {
ENERGY_FLOAT* buffer = (ENERGY_FLOAT*) _buffer;
if(eflag) {
buffer = &buffer[1 * gridDim.x * gridDim.y];
}
if(vflagm) {
buffer = &buffer[6 * gridDim.x * gridDim.y];
}
my_f = (F_FLOAT*) buffer;
my_f += i;
*my_f = fxtmp;
my_f += _nmax;
*my_f = fytmp;
my_f += _nmax;
*my_f = fztmp;
} else {
my_f = _f + i;
*my_f += fxtmp;
my_f += _nmax;
*my_f += fytmp;
my_f += _nmax;
*my_f += fztmp;
}
}
__syncthreads();
if(eflag) {
sharedE[0] = evdwl;
}
if(eflag_atom && i < _nlocal) {
_eatom[i] = ENERGY_F(0.5) * evdwl;
}
if(vflag_atom && i < _nlocal) {
_vatom[i] = ENERGY_F(0.5) * sharedV[0 * blockDim.x];
_vatom[i + _nmax] = ENERGY_F(0.5) * sharedV[1 * blockDim.x];
_vatom[i + 2 * _nmax] = ENERGY_F(0.5) * sharedV[2 * blockDim.x];
_vatom[i + 3 * _nmax] = ENERGY_F(0.5) * sharedV[3 * blockDim.x];
_vatom[i + 4 * _nmax] = ENERGY_F(0.5) * sharedV[4 * blockDim.x];
_vatom[i + 5 * _nmax] = ENERGY_F(0.5) * sharedV[5 * blockDim.x];
}
if(vflagm && eflag) PairVirialCompute_A_Kernel_Template<1, 1>();
else if(eflag) PairVirialCompute_A_Kernel_Template<1, 0>();
else if(vflagm) PairVirialCompute_A_Kernel_Template<0, 1>();
#undef fxtmp
#undef fytmp
#undef fztmp
//#undef jnum_red
}
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