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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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48
lib/gpu/lal_lj_class2_long.cu
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@ -47,6 +47,9 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
atom_info(t_per_atom,ii,tid,offset);
__local numtyp sp_lj[8];
int n_stride;
local_allocate_store_charge();
sp_lj[0]=sp_lj_in[0];
sp_lj[1]=sp_lj_in[1];
sp_lj[2]=sp_lj_in[2];
@ -56,18 +59,18 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
sp_lj[6]=sp_lj_in[6];
sp_lj[7]=sp_lj_in[7];
acctyp energy=(acctyp)0;
acctyp e_coul=(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, e_coul, virial[6];
if (EVFLAG) {
energy=(acctyp)0;
e_coul=(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);
@ -123,7 +126,7 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
if (EVFLAG && eflag) {
if (rsq < cut_coulsq)
e_coul += prefactor*(_erfc-factor_coul);
if (rsq < lj1[mtype].w) {
@ -131,7 +134,7 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
energy+=factor_lj*(e-lj3[mtype].z);
}
}
if (vflag>0) {
if (EVFLAG && vflag) {
virial[0] += delx*delx*force;
virial[1] += dely*dely*force;
virial[2] += delz*delz*force;
@ -142,9 +145,9 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
}
} // for nbor
store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
vflag,ans,engv);
} // if ii
store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
vflag,ans,engv);
}
__kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
@ -168,28 +171,31 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
__local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp sp_lj[8];
int n_stride;
local_allocate_store_charge();
if (tid<8)
sp_lj[tid]=sp_lj_in[tid];
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
lj1[tid]=lj1_in[tid];
if (eflag>0)
if (EVFLAG && eflag)
lj3[tid]=lj3_in[tid];
}
acctyp energy=(acctyp)0;
acctyp e_coul=(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, e_coul, virial[6];
if (EVFLAG) {
energy=(acctyp)0;
e_coul=(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);
@ -245,7 +251,7 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
if (EVFLAG && eflag) {
if (rsq < cut_coulsq)
e_coul += prefactor*(_erfc-factor_coul);
if (rsq < lj1[mtype].w) {
@ -253,7 +259,7 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
energy+=factor_lj*(e-lj3[mtype].z);
}
}
if (vflag>0) {
if (EVFLAG && vflag) {
virial[0] += delx*delx*force;
virial[1] += dely*dely*force;
virial[2] += delz*delz*force;
@ -264,8 +270,8 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
}
} // for nbor
store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
vflag,ans,engv);
} // if ii
store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
vflag,ans,engv);
}