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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12588 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-10-06 22:59:05 +00:00
parent 4bb43ca885
commit 621fa7d600
122 changed files with 1934 additions and 1929 deletions
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76
lib/cuda/pair_sw_cuda_kernel_nc.cu
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@ -27,10 +27,10 @@
__device__ void twobody(int iparam, F_FLOAT rsq, F_FLOAT &fforce,
int eflag, ENERGY_FLOAT &eng)
__device__ void twobody(int iparam, F_CFLOAT rsq, F_CFLOAT &fforce,
int eflag, ENERGY_CFLOAT &eng)
{
F_FLOAT r, rp, rq, rainv, expsrainv;
F_CFLOAT r, rp, rq, rainv, expsrainv;
r = sqrt(rsq);
rp = pow(r, -params_sw[iparam].powerp);
@ -44,14 +44,14 @@ __device__ void twobody(int iparam, F_FLOAT rsq, F_FLOAT &fforce,
}
__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_CFLOAT4 &delr1,
F_CFLOAT4 &delr2,
F_CFLOAT3 &fj, F_CFLOAT3 &fk, int eflag, ENERGY_CFLOAT &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;
F_CFLOAT r1, rinvsq1, rainv1, gsrainv1, gsrainvsq1, expgsrainv1;
F_CFLOAT r2, rinvsq2, rainv2, gsrainv2, gsrainvsq2, expgsrainv2;
F_CFLOAT rinv12, cs, delcs, delcssq, facexp, facrad, frad1, frad2;
F_CFLOAT facang, facang12, csfacang, csfac1, csfac2;
r1 = sqrt(delr1.w);
rinvsq1 = F_F(1.0) / delr1.w;
@ -99,14 +99,14 @@ __device__ void threebody(int paramij, int paramik, int paramijk,
}
__device__ void threebody_fj(int paramij, int paramik, int paramijk,
F_FLOAT4 &delr1,
F_FLOAT4 &delr2,
F_FLOAT3 &fj)
F_CFLOAT4 &delr1,
F_CFLOAT4 &delr2,
F_CFLOAT3 &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;
F_CFLOAT r1, rinvsq1, rainv1, gsrainv1, gsrainvsq1, expgsrainv1;
F_CFLOAT r2, rainv2, gsrainv2, expgsrainv2;
F_CFLOAT rinv12, cs, delcs, delcssq, facexp, facrad, frad1;
F_CFLOAT facang, facang12, csfacang, csfac1;
r1 = sqrt(delr1.w);
rinvsq1 = F_F(1.0) / delr1.w;
@ -143,15 +143,15 @@ __device__ void threebody_fj(int paramij, int paramik, int paramijk,
}
__global__ void Pair_SW_Kernel_TpA_RIJ()//F_FLOAT4* _glob_r_ij,int* _glob_numneigh_red,int* _glob_neighbors_red,int* _glob_neightype_red)
__global__ void Pair_SW_Kernel_TpA_RIJ()//F_CFLOAT4* _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;
X_CFLOAT4 myxtype;
F_CFLOAT4 delij;
F_CFLOAT xtmp, ytmp, ztmp;
int itype, jnum, i, j;
int* jlist;
int neigh_red = 0;
@ -195,18 +195,18 @@ __global__ void Pair_SW_Kernel_TpA_RIJ()//F_FLOAT4* _glob_r_ij,int* _glob_numnei
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)
__global__ void Pair_SW_Kernel_TpA(int eflag_atom, int vflag_atom) //,F_CFLOAT* _glob_zeta_ij,F_CFLOAT4* _glob_r_ij,int* _glob_numneigh_red,int* _glob_neighbors_red,int* _glob_neightype_red)
{
ENERGY_FLOAT evdwl = ENERGY_F(0.0);
ENERGY_CFLOAT evdwl = ENERGY_F(0.0);
ENERGY_FLOAT* sharedE = &sharedmem[threadIdx.x];
ENERGY_FLOAT* sharedV = &sharedmem[threadIdx.x];
ENERGY_CFLOAT* sharedE = &sharedmem[threadIdx.x];
ENERGY_CFLOAT* sharedV = &sharedmem[threadIdx.x];
F_FLOAT* shared_F_F = (F_FLOAT*) sharedmem;
F_CFLOAT* shared_F_F = (F_CFLOAT*) 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];
if((eflag || eflag_atom) && (vflagm || vflag_atom)) shared_F_F = (F_CFLOAT*) &sharedmem[7 * blockDim.x];
else if(eflag) shared_F_F = (F_CFLOAT*) &sharedmem[blockDim.x];
else if(vflagm) shared_F_F = (F_CFLOAT*) &sharedmem[6 * blockDim.x];
shared_F_F += threadIdx.x;
@ -231,9 +231,9 @@ __global__ void Pair_SW_Kernel_TpA(int eflag_atom, int vflag_atom) //,F_FLOAT* _
//#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;
X_CFLOAT4 myxtype_i, myxtype_j, myxtype_k;
F_CFLOAT4 delij, delik, deljk;
F_CFLOAT fpair;
int itype, i, j;
int* jlist_red;
@ -277,7 +277,7 @@ __global__ void Pair_SW_Kernel_TpA(int eflag_atom, int vflag_atom) //,F_FLOAT* _
volatile int iparam_ji = elem2param[(jtype * nelements + itype) * nelements + itype];
if(delij.w < params_sw[iparam_ij].cutsq) {
F_FLOAT dxfp, dyfp, dzfp;
F_CFLOAT dxfp, dyfp, dzfp;
twobody(iparam_ij, delij.w, fpair, eflag, evdwl);
fxtmp += dxfp = delij.x * fpair;
fytmp += dyfp = delij.y * fpair;
@ -316,7 +316,7 @@ __global__ void Pair_SW_Kernel_TpA(int eflag_atom, int vflag_atom) //,F_FLOAT* _
vec3_scale(F_F(-1.0), delik, delik);
if(delik.w <= params_sw[iparam_ijk].cutsq) {
F_FLOAT3 fj, fk;
F_CFLOAT3 fj, fk;
threebody(iparam_ij, iparam_ik, iparam_ijk,
delij, delik, fj, fk, eflag, evdwl);
fxtmp -= fj.x + fk.x;
@ -377,7 +377,7 @@ __global__ void Pair_SW_Kernel_TpA(int eflag_atom, int vflag_atom) //,F_FLOAT* _
vec3_scale(F_F(-1.0), delij, delij);
if(deljk.w <= params_sw[iparam_jik].cutsq) {
F_FLOAT3 fj;
F_CFLOAT3 fj;
threebody_fj(iparam_ji, iparam_jk, iparam_jik,
delij, deljk, fj);
@ -397,10 +397,10 @@ __global__ void Pair_SW_Kernel_TpA(int eflag_atom, int vflag_atom) //,F_FLOAT* _
__syncthreads();
if(ii < _inum) {
F_FLOAT* my_f;
F_CFLOAT* my_f;
if(_collect_forces_later) {
ENERGY_FLOAT* buffer = (ENERGY_FLOAT*) _buffer;
ENERGY_CFLOAT* buffer = (ENERGY_CFLOAT*) _buffer;
if(eflag) {
buffer = &buffer[1 * gridDim.x * gridDim.y];
@ -410,7 +410,7 @@ __global__ void Pair_SW_Kernel_TpA(int eflag_atom, int vflag_atom) //,F_FLOAT* _
buffer = &buffer[6 * gridDim.x * gridDim.y];
}
my_f = (F_FLOAT*) buffer;
my_f = (F_CFLOAT*) buffer;
my_f += i;
*my_f = fxtmp;
my_f += _nmax;