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Misc Improvements to GPU Package

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- Optimizations for molecular systems
-   Improved kernel performance and greater CPU overlap
- Reduced GPU to CPU communications for discrete devices
- Switch classic Intel makefiles to use LLVM-based compilers
- Prefetch optimizations supported for OpenCL
- Optimized data repack for quaternions
This commit is contained in:
W. Michael Brown
2023-03-05 21:03:12 -08:00
parent 142876a59b
commit 37f22c8627
151 changed files with 1085 additions and 617 deletions
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24
lib/gpu/lal_re_squared_lj.cu
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@ -86,7 +86,7 @@
ap1+=astride; \
} \
} \
acctyp4 old=ans[ii]; \
acctyp3 old=ans[ii]; \
old.x+=f.x; \
old.y+=f.y; \
old.z+=f.z; \
@ -131,7 +131,7 @@
ap1+=astride; \
} \
} \
acctyp4 old=ans[ii]; \
acctyp3 old=ans[ii]; \
old.x+=f.x; \
old.y+=f.y; \
old.z+=f.z; \
@ -154,7 +154,7 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
const int ntypes,
const __global int *dev_nbor,
const int stride,
__global acctyp4 *restrict ans,
__global acctyp3 *restrict ans,
const int astride,
__global acctyp *restrict engv,
__global int *restrict err_flag,
@ -180,7 +180,7 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
const numtyp solv_f_r =
(numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0);
acctyp4 f, tor;
acctyp3 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];
@ -216,6 +216,7 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
numtyp factor_lj;
for ( ; nbor<nbor_end; nbor+=n_stride) {
ucl_prefetch(dev_nbor+nbor+n_stride);
int j=dev_nbor[nbor];
factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK;
@ -409,7 +410,7 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
const int ntypes,
const __global int *dev_nbor,
const int stride,
__global acctyp4 *restrict ans,
__global acctyp3 *restrict ans,
__global acctyp *restrict engv,
__global int *restrict err_flag,
const int eflag, const int vflag,
@ -435,7 +436,7 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
const numtyp solv_f_r =
(numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0);
acctyp4 f;
acctyp3 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp energy, virial[6];
if (EVFLAG) {
@ -454,6 +455,7 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
numtyp factor_lj;
for ( ; nbor<nbor_end; nbor+=n_stride) {
ucl_prefetch(dev_nbor+nbor+n_stride);
int i=dev_nbor[nbor];
factor_lj = sp_lj[sbmask(i)];
i &= NEIGHMASK;
@ -610,7 +612,7 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
const __global numtyp *restrict gum,
const int stride,
const __global int *dev_ij,
__global acctyp4 *restrict ans,
__global acctyp3 *restrict ans,
__global acctyp *restrict engv,
__global int *restrict err_flag,
const int eflag, const int vflag, const int start,
@ -628,7 +630,7 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
sp_lj[2]=gum[2];
sp_lj[3]=gum[3];
acctyp4 f;
acctyp3 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp energy, virial[6];
if (EVFLAG) {
@ -647,6 +649,7 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
numtyp factor_lj;
for ( ; nbor<nbor_end; nbor+=n_stride) {
ucl_prefetch(dev_ij+nbor+n_stride);
int j=dev_ij[nbor];
factor_lj = sp_lj[sbmask(j)];
@ -697,7 +700,7 @@ __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
const __global numtyp *restrict gum,
const int stride,
const __global int *dev_ij,
__global acctyp4 *restrict ans,
__global acctyp3 *restrict ans,
__global acctyp *restrict engv,
__global int *restrict err_flag,
const int eflag, const int vflag,
@ -721,7 +724,7 @@ __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
lj3[tid]=lj3_in[tid];
}
acctyp4 f;
acctyp3 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp energy, virial[6];
if (EVFLAG) {
@ -743,6 +746,7 @@ __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
numtyp factor_lj;
for ( ; nbor<nbor_end; nbor+=n_stride) {
ucl_prefetch(dev_ij+nbor+n_stride);
int j=dev_ij[nbor];
factor_lj = sp_lj[sbmask(j)];