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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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12
lib/gpu/lal_atom.cpp
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@ -114,7 +114,7 @@ bool AtomT::alloc(const int nall) {
UCL_READ_ONLY)==UCL_SUCCESS);
gpu_bytes+=q.device.row_bytes();
}
if (_rot && !_host_view) {
if (_rot) {
success=success && (quat.alloc(_max_atoms*4,*dev,UCL_WRITE_ONLY,
UCL_READ_ONLY)==UCL_SUCCESS);
gpu_bytes+=quat.device.row_bytes();
@ -182,11 +182,9 @@ bool AtomT::add_fields(const bool charge, const bool rot,
if (rot && !_rot) {
_rot=true;
_other=true;
if (!_host_view) {
success=success && (quat.alloc(_max_atoms*4,*dev,UCL_WRITE_ONLY,
UCL_READ_ONLY)==UCL_SUCCESS);
gpu_bytes+=quat.device.row_bytes();
}
success=success && (quat.alloc(_max_atoms*4,*dev,UCL_WRITE_ONLY,
UCL_READ_ONLY)==UCL_SUCCESS);
gpu_bytes+=quat.device.row_bytes();
}
if (vel && !_vel) {
@ -451,7 +449,7 @@ template <class numtyp, class acctyp>
void AtomT::compile_kernels(UCL_Device &dev) {
std::string flags = "";
atom_program=new UCL_Program(dev);
atom_program->load_string(atom,flags,nullptr,screen);
atom_program->load_string(atom,flags.c_str(),nullptr,stderr);
k_cast_x.set_function(*atom_program,"kernel_cast_x");
_compiled=true;
}