#include "pme_spline_work.h"
#include "pme_spread.h"
+//NOLINTNEXTLINE(cppcoreguidelines-avoid-non-const-global-variables)
+bool g_allowPmeWithSyclForTesting = false;
+
bool pme_gpu_supports_build(std::string* error)
{
gmx::MessageStringCollector errorReasons;
errorReasons.startContext("PME GPU does not support:");
errorReasons.appendIf(GMX_DOUBLE, "Double-precision build of GROMACS.");
errorReasons.appendIf(!GMX_GPU, "Non-GPU build of GROMACS.");
- errorReasons.appendIf(GMX_GPU_SYCL, "SYCL build."); // SYCL-TODO
+ errorReasons.appendIf(GMX_GPU_SYCL && !g_allowPmeWithSyclForTesting, "SYCL build."); // SYCL-TODO
errorReasons.finishContext();
if (error != nullptr)
{
return errorReasons.isEmpty();
}
+bool pme_gpu_mixed_mode_supports_input(const t_inputrec& ir, std::string* error)
+{
+ gmx::MessageStringCollector errorReasons;
+ // Before changing the prefix string, make sure that it is not searched for in regression tests.
+ errorReasons.startContext("PME GPU in Mixed mode does not support:");
+ errorReasons.appendIf(ir.efep != FreeEnergyPerturbationType::No, "Free Energy Perturbation.");
+ errorReasons.finishContext();
+ if (error != nullptr)
+ {
+ *error = errorReasons.toString();
+ }
+ return errorReasons.isEmpty();
+}
+
/*! \brief \libinternal
* Finds out if PME with given inputs is possible to run on GPU.
* This function is an internal final check, validating the whole PME structure on creation,
errorReasons.appendIf(pme->doLJ, "Lennard-Jones PME.");
errorReasons.appendIf(GMX_DOUBLE, "Double precision build of GROMACS.");
errorReasons.appendIf(!GMX_GPU, "Non-GPU build of GROMACS.");
- errorReasons.appendIf(GMX_GPU_SYCL, "SYCL build of GROMACS."); // SYCL-TODO
+ errorReasons.appendIf(GMX_GPU_SYCL && !g_allowPmeWithSyclForTesting, "SYCL build of GROMACS."); // SYCL-TODO
errorReasons.finishContext();
if (error != nullptr)
{
gmx::unique_cptr<gmx_pme_t, gmx_pme_destroy> pme(new gmx_pme_t());
- pme->sum_qgrid_tmp = nullptr;
- pme->sum_qgrid_dd_tmp = nullptr;
-
pme->buf_nalloc = 0;
pme->nnodes = 1;
// The box requires scaling with nwalls = 2, we store that condition as well
// as the scaling factor
- delete pme->boxScaler;
- pme->boxScaler = new EwaldBoxZScaler(inputrecPbcXY2Walls(ir), ir->wall_ewald_zfac);
+ pme->boxScaler = std::make_unique<EwaldBoxZScaler>(
+ EwaldBoxZScaler(inputrecPbcXY2Walls(ir), ir->wall_ewald_zfac));
/* If we violate restrictions, generate a fatal error here */
gmx_pme_check_restrictions(
GMX_ASSERT(pme->runMode == PmeRunMode::CPU,
"gmx_pme_do should not be called on the GPU PME run.");
- int d, npme, grid_index, max_grid_index;
PmeAtomComm& atc = pme->atc[0];
pmegrids_t* pmegrid = nullptr;
real* grid = nullptr;
gmx::ArrayRef<const real> coefficient;
- PmeOutput output[2]; // The second is used for the B state with FEP
- real scale, lambda;
- gmx_bool bClearF;
+ std::array<PmeOutput, 2> output; // The second is used for the B state with FEP
gmx_parallel_3dfft_t pfft_setup;
real* fftgrid;
t_complex* cfftgrid;
int thread;
- gmx_bool bFirst, bDoSplines;
- int fep_state;
- int fep_states_lj = pme->bFEP_lj ? 2 : 1;
+ const int fep_states_lj = pme->bFEP_lj ? 2 : 1;
// There's no support for computing energy without virial, or vice versa
const bool computeEnergyAndVirial = (stepWork.computeEnergy || stepWork.computeVirial);
pme->boxScaler->scaleBox(box, scaledBox);
gmx::invertBoxMatrix(scaledBox, pme->recipbox);
- bFirst = TRUE;
+ bool bFirst = true;
/* For simplicity, we construct the splines for all particles if
* more than one PME calculations is needed. Some optimization
* that don't yet have them.
*/
- bDoSplines = pme->bFEP || (pme->doCoulomb && pme->doLJ);
+ bool bDoSplines = pme->bFEP || (pme->doCoulomb && pme->doLJ);
/* We need a maximum of four separate PME calculations:
* grid_index=0: Coulomb PME with charges from state A
*/
/* If we are doing LJ-PME with LB, we only do Q here */
- max_grid_index = (pme->ljpme_combination_rule == LongRangeVdW::LB) ? DO_Q : DO_Q_AND_LJ;
-
- for (grid_index = 0; grid_index < max_grid_index; ++grid_index)
+ const int max_grid_index = (pme->ljpme_combination_rule == LongRangeVdW::LB) ? DO_Q : DO_Q_AND_LJ;
+ bool bClearF;
+ for (int grid_index = 0; grid_index < max_grid_index; ++grid_index)
{
/* Check if we should do calculations at this grid_index
* If grid_index is odd we should be doing FEP
grid = pmegrid->grid.grid;
- if (debug)
- {
- fprintf(debug, "PME: number of ranks = %d, rank = %d\n", cr->nnodes, cr->nodeid);
- fprintf(debug, "Grid = %p\n", static_cast<void*>(grid));
- if (grid == nullptr)
- {
- gmx_fatal(FARGS, "No grid!");
- }
- }
-
if (pme->nnodes == 1)
{
atc.coefficient = coefficient;
wallcycle_stop(wcycle, WallCycleCounter::PmeRedistXF);
}
- if (debug)
- {
- fprintf(debug, "Rank= %6d, pme local particles=%6d\n", cr->nodeid, atc.numAtoms());
- }
-
wallcycle_start(wcycle, WallCycleCounter::PmeSpread);
/* Spread the coefficients on a grid */
if (pme->nodeid == 0)
{
- real ntot = pme->nkx * pme->nky * pme->nkz;
- npme = static_cast<int>(ntot * std::log(ntot) / std::log(2.0));
+ real ntot = pme->nkx * pme->nky * pme->nkz;
+ const int npme = static_cast<int>(ntot * std::log(ntot) / std::log(2.0));
inc_nrnb(nrnb, eNR_FFT, 2 * npme);
}
* atc->f is the actual force array, not a buffer,
* therefore we should not clear it.
*/
- lambda = grid_index < DO_Q ? lambda_q : lambda_lj;
- bClearF = (bFirst && PAR(cr));
+ real lambda = grid_index < DO_Q ? lambda_q : lambda_lj;
+ bClearF = (bFirst && PAR(cr));
#pragma omp parallel for num_threads(pme->nthread) schedule(static)
for (thread = 0; thread < pme->nthread; thread++)
{
if (pme->doLJ && pme->ljpme_combination_rule == LongRangeVdW::LB)
{
/* Loop over A- and B-state if we are doing FEP */
- for (fep_state = 0; fep_state < fep_states_lj; ++fep_state)
+ for (int fep_state = 0; fep_state < fep_states_lj; ++fep_state)
{
std::vector<real> local_c6;
std::vector<real> local_sigma;
calc_initial_lb_coeffs(coefficientBuffer, local_c6, local_sigma);
/*Seven terms in LJ-PME with LB, grid_index < 2 reserved for electrostatics*/
- for (grid_index = 2; grid_index < 9; ++grid_index)
+ for (int grid_index = 2; grid_index < 9; ++grid_index)
{
/* Unpack structure */
pmegrid = &pme->pmegrid[grid_index];
bFirst = !pme->doCoulomb;
calc_initial_lb_coeffs(coefficientBuffer, local_c6, local_sigma);
- for (grid_index = 8; grid_index >= 2; --grid_index)
+ for (int grid_index = 8; grid_index >= 2; --grid_index)
{
/* Unpack structure */
pmegrid = &pme->pmegrid[grid_index];
if (pme->nodeid == 0)
{
- real ntot = pme->nkx * pme->nky * pme->nkz;
- npme = static_cast<int>(ntot * std::log(ntot) / std::log(2.0));
+ real ntot = pme->nkx * pme->nky * pme->nkz;
+ const int npme = static_cast<int>(ntot * std::log(ntot) / std::log(2.0));
inc_nrnb(nrnb, eNR_FFT, 2 * npme);
}
wallcycle_start(wcycle, WallCycleCounter::PmeGather);
if (stepWork.computeForces)
{
/* interpolate forces for our local atoms */
- bClearF = (bFirst && PAR(cr));
- scale = pme->bFEP ? (fep_state < 1 ? 1.0 - lambda_lj : lambda_lj) : 1.0;
+ bClearF = (bFirst && PAR(cr));
+ real scale = pme->bFEP ? (fep_state < 1 ? 1.0 - lambda_lj : lambda_lj) : 1.0;
scale *= lb_scale_factor[grid_index - 2];
#pragma omp parallel for num_threads(pme->nthread) schedule(static)
if (stepWork.computeForces && pme->nnodes > 1)
{
wallcycle_start(wcycle, WallCycleCounter::PmeRedistXF);
- for (d = 0; d < pme->ndecompdim; d++)
+ for (int d = 0; d < pme->ndecompdim; d++)
{
gmx::ArrayRef<gmx::RVec> forcesRef;
if (d == pme->ndecompdim - 1)
{
forcesRef = pme->atc[d + 1].f;
}
- if (DOMAINDECOMP(cr))
+ if (haveDDAtomOrdering(*cr))
{
dd_pmeredist_f(pme, &pme->atc[d], forcesRef, d == pme->ndecompdim - 1 && pme->bPPnode);
}
}
}
}
- if (debug)
- {
- fprintf(debug, "Electrostatic PME mesh energy: %g\n", *energy_q);
- }
}
else
{
}
}
}
- if (debug)
- {
- fprintf(debug, "Lennard-Jones PME mesh energy: %g\n", *energy_lj);
- }
}
else
{
return;
}
- delete pme->boxScaler;
-
sfree(pme->nnx);
sfree(pme->nny);
sfree(pme->nnz);
pme_free_all_work(&pme->solve_work, pme->nthread);
}
- sfree(pme->sum_qgrid_tmp);
- sfree(pme->sum_qgrid_dd_tmp);
-
destroy_pme_spline_work(pme->spline_work);
if (pme->gpu != nullptr)
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff