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Feb2021 GPU Package Update - GPU Package Files

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This commit is contained in:
Michael Brown
2021-02-15 08:20:50 -08:00
parent 16004e8f45
commit e7e2d2323b
345 changed files with 13424 additions and 7708 deletions
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51
lib/gpu/lal_gauss.cu
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@ -27,7 +27,6 @@ _texture_2d( pos_tex,int4);
__kernel void k_gauss(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict gauss1,
const int lj_types,
const __global numtyp *restrict sp_lj_in,
const __global int *dev_nbor,
const __global int *dev_packed,
__global acctyp4 *restrict ans,
@ -37,23 +36,20 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
__local numtyp sp_lj[4];
sp_lj[0]=sp_lj_in[0];
sp_lj[1]=sp_lj_in[1];
sp_lj[2]=sp_lj_in[2];
sp_lj[3]=sp_lj_in[3];
int n_stride;
local_allocate_store_pair();
acctyp energy=(acctyp)0;
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp virial[6];
for (int i=0; i<6; i++)
virial[i]=(acctyp)0;
acctyp energy, virial[6];
if (EVFLAG) {
energy=(acctyp)0;
for (int i=0; i<6; i++) virial[i]=(acctyp)0;
}
if (ii<inum) {
int nbor, nbor_end;
int i, numj;
__local int n_stride;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,nbor_end,nbor);
@ -85,12 +81,12 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
if (EVFLAG && eflag) {
numtyp e=-(gauss1[mtype].x*ucl_exp(-gauss1[mtype].y*rsq) -
gauss1[mtype].w);
energy+=e; //factor_lj*e;
}
if (vflag>0) {
if (EVFLAG && vflag) {
virial[0] += delx*delx*force;
virial[1] += dely*dely*force;
virial[2] += delz*delz*force;
@ -101,14 +97,13 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
}
} // for nbor
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
}
__kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict gauss1_in,
const __global numtyp *restrict sp_lj_in,
const __global int *dev_nbor,
const __global int *dev_packed,
__global acctyp4 *restrict ans,
@ -119,26 +114,26 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
atom_info(t_per_atom,ii,tid,offset);
__local numtyp4 gauss1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp sp_lj[4];
if (tid<4)
sp_lj[tid]=sp_lj_in[tid];
int n_stride;
local_allocate_store_pair();
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
gauss1[tid]=gauss1_in[tid];
}
acctyp energy=(acctyp)0;
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp virial[6];
for (int i=0; i<6; i++)
virial[i]=(acctyp)0;
acctyp energy, virial[6];
if (EVFLAG) {
energy=(acctyp)0;
for (int i=0; i<6; i++) virial[i]=(acctyp)0;
}
__syncthreads();
if (ii<inum) {
int nbor, nbor_end;
int i, numj;
__local int n_stride;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,nbor_end,nbor);
@ -170,12 +165,12 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
if (EVFLAG && eflag) {
numtyp e=-(gauss1[mtype].x*ucl_exp(-gauss1[mtype].y*rsq) -
gauss1[mtype].w);
energy+=e; //factor_lj*e;
}
if (vflag>0) {
if (EVFLAG && vflag) {
virial[0] += delx*delx*force;
virial[1] += dely*dely*force;
virial[2] += delz*delz*force;
@ -186,8 +181,8 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
}
} // for nbor
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
}