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Cosmetic changes and cleanup

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This commit is contained in:
Trung Nguyen
2022-09-30 17:32:25 -05:00
parent 1d75ca3b20
commit 9a1f23a079
3 changed files with 44 additions and 77 deletions
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28
lib/gpu/lal_base_amoeba.cpp
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@ -447,7 +447,9 @@ int** BaseAmoebaT::precompute(const int ago, const int inum_full, const int nall
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary, and then compute multipole real-space
// Compute multipole real-space part
// precompute() should be already invoked before mem (re)allocation
// this is the first part in a time step done on the GPU for AMOEBA for now
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void BaseAmoebaT::compute_multipole_real(const int ago, const int inum_full,
@ -464,21 +466,6 @@ void BaseAmoebaT::compute_multipole_real(const int ago, const int inum_full,
const double aewald, const double felec,
const double off2_mpole, double *host_q,
double *boxlo, double *prd, void **tep_ptr) {
// reallocate per-atom arrays, transfer data from the host
// and build the neighbor lists if needed
// NOTE:
// Once all the kernels are ready, precompute() is needed only once
// in the first kernel in a time step.
/*
int** firstneigh = nullptr;
firstneigh = precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
nullptr, nullptr, nullptr, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
success, host_q, boxlo, prd);
*/
// ------------------- Resize _tep array ------------------------
if (inum_full>_max_tep_size) {
@ -502,8 +489,6 @@ void BaseAmoebaT::compute_multipole_real(const int ago, const int inum_full,
// copy tep from device to host
_tep.update_host(_max_tep_size*4,false);
// return firstneigh; // nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
@ -842,22 +827,23 @@ double BaseAmoebaT::host_memory_usage_atomic() const {
}
// ---------------------------------------------------------------------------
// Setup the FFT plan
// Setup the FFT plan: only placeholder for now
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void BaseAmoebaT::setup_fft(const int numel, const int element_type)
{
// TODO: setting up FFT plan based on the backend (cuFFT or hipFFT)
}
// ---------------------------------------------------------------------------
// Compute FFT on the device
// Compute FFT on the device: only placeholder for now
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void BaseAmoebaT::compute_fft1d(void* in, void* out, const int numel, const int mode)
{
// TODO: setting up FFT plan based on the backend (cuFFT or hipFFT)
#if !defined(USE_OPENCL) && !defined(USE_HIP)
if (fft_plan_created == false) {
int m = numel/2;