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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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42
lib/gpu/lal_re_squared.cu
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@ -51,33 +51,30 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_,
atom_info(t_per_atom,ii,tid,offset);
__local numtyp sp_lj[4];
int n_stride;
local_allocate_store_ellipse();
sp_lj[0]=splj[0];
sp_lj[1]=splj[1];
sp_lj[2]=splj[2];
sp_lj[3]=splj[3];
__local numtyp b_alpha, cr60;
b_alpha=(numtyp)45.0/(numtyp)56.0;
cr60=ucl_cbrt((numtyp)60.0);
const numtyp b_alpha=(numtyp)45.0/(numtyp)56.0;
const numtyp cr60=ucl_cbrt((numtyp)60.0);
acctyp energy=(acctyp)0;
acctyp4 f;
f.x=(acctyp)0;
f.y=(acctyp)0;
f.z=(acctyp)0;
acctyp4 tor;
tor.x=(acctyp)0;
tor.y=(acctyp)0;
tor.z=(acctyp)0;
acctyp virial[6];
for (int i=0; i<6; i++)
virial[i]=(acctyp)0;
acctyp4 f, tor;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(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_e(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
nbor_info_p(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
n_stride,nbor_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex);
@ -349,17 +346,17 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_,
numtyp force=dUr*Ur+dUa*Ua;
if (i==0) {
f.x+=force;
if (vflag>0)
if (EVFLAG && vflag)
virial[0]+=-r[0]*force;
} else if (i==1) {
f.y+=force;
if (vflag>0) {
if (EVFLAG && vflag) {
virial[1]+=-r[1]*force;
virial[3]+=-r[0]*force;
}
} else {
f.z+=force;
if (vflag>0) {
if (EVFLAG && vflag) {
virial[2]+=-r[2]*force;
virial[4]+=-r[0]*force;
virial[5]+=-r[1]*force;
@ -452,8 +449,7 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_,
}
} // for nbor
store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag,
vflag,ans,engv);
} // if ii
store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag,
vflag,ans,engv,inum);
}