#include "gromacs/utility/real.h"
struct gmx_hw_info_t;
-struct interaction_const_t;
struct t_commrec;
-struct t_forcerec;
struct t_inputrec;
struct t_nrnb;
struct PmeGpu;
enum class GpuTaskCompletion;
class PmeGpuProgram;
class GpuEventSynchronizer;
-//! Convenience name.
-using PmeGpuProgramHandle = const PmeGpuProgram*;
namespace gmx
{
-class PmePpCommGpu;
class ForceWithVirial;
class MDLogger;
enum class PinningPolicy : int;
/*! \brief Return the smallest allowed PME grid size for \p pmeOrder */
int minimalPmeGridSize(int pmeOrder);
+//! Return whether the grid of \c pme is identical to \c grid_size.
+bool gmx_pme_grid_matches(const gmx_pme_t& pme, const ivec grid_size);
+
/*! \brief Check restrictions on pme_order and the PME grid nkx,nky,nkz.
*
* With errorsAreFatal=true, an exception or fatal error is generated
* \returns Pointer to newly allocated and initialized PME data.
*
* \todo We should evolve something like a \c GpuManager that holds \c
- * gmx_device_info_t * and \c PmeGpuProgramHandle and perhaps other
+ * gmx_device_info_t * and \c PmeGpuProgram* and perhaps other
* related things whose lifetime can/should exceed that of a task (or
* perhaps task manager). See Redmine #2522.
*/
PmeRunMode runMode,
PmeGpu* pmeGpu,
const gmx_device_info_t* gpuInfo,
- PmeGpuProgramHandle pmeGpuProgram,
+ const PmeGpuProgram* pmeGpuProgram,
const gmx::MDLogger& mdlog);
+/*! \brief As gmx_pme_init, but takes most settings, except the grid/Ewald coefficients, from
+ * pme_src. This is only called when the PME cut-off/grid size changes.
+ */
+void gmx_pme_reinit(gmx_pme_t** pmedata,
+ const t_commrec* cr,
+ gmx_pme_t* pme_src,
+ const t_inputrec* ir,
+ const ivec grid_size,
+ real ewaldcoeff_q,
+ real ewaldcoeff_lj);
+
/*! \brief Destroys the PME data structure.*/
void gmx_pme_destroy(gmx_pme_t* pme);
real* dvdlambda_lj,
int flags);
-/*! \brief Called on the nodes that do PME exclusively */
-int gmx_pmeonly(struct gmx_pme_t* pme,
- const t_commrec* cr,
- t_nrnb* mynrnb,
- gmx_wallcycle* wcycle,
- gmx_walltime_accounting_t walltime_accounting,
- t_inputrec* ir,
- PmeRunMode runMode);
-
/*! \brief Calculate the PME grid energy V for n charges.
*
* The potential (found in \p pme) must have been found already with a
*/
void gmx_pme_calc_energy(gmx_pme_t* pme, gmx::ArrayRef<const gmx::RVec> x, gmx::ArrayRef<const real> q, real* V);
-/*! \brief Send the charges and maxshift to out PME-only node. */
-void gmx_pme_send_parameters(const t_commrec* cr,
- const interaction_const_t* ic,
- gmx_bool bFreeEnergy_q,
- gmx_bool bFreeEnergy_lj,
- real* chargeA,
- real* chargeB,
- real* sqrt_c6A,
- real* sqrt_c6B,
- real* sigmaA,
- real* sigmaB,
- int maxshift_x,
- int maxshift_y);
-
-/*! \brief Send the coordinates to our PME-only node and request a PME calculation */
-void gmx_pme_send_coordinates(t_forcerec* fr,
- const t_commrec* cr,
- const matrix box,
- const rvec* x,
- real lambda_q,
- real lambda_lj,
- gmx_bool bEnerVir,
- int64_t step,
- bool useGpuPmePpComms,
- bool reinitGpuPmePpComms,
- bool sendCoordinatesFromGpu,
- GpuEventSynchronizer* coordinatesReadyOnDeviceEvent,
- gmx_wallcycle* wcycle);
-
-/*! \brief Tell our PME-only node to finish */
-void gmx_pme_send_finish(const t_commrec* cr);
-
-/*! \brief Tell our PME-only node to reset all cycle and flop counters */
-void gmx_pme_send_resetcounters(const t_commrec* cr, int64_t step);
-
-/*! \brief PP nodes receive the long range forces from the PME nodes */
-void gmx_pme_receive_f(gmx::PmePpCommGpu* pmePpCommGpu,
- const t_commrec* cr,
- gmx::ForceWithVirial* forceWithVirial,
- real* energy_q,
- real* energy_lj,
- real* dvdlambda_q,
- real* dvdlambda_lj,
- bool useGpuPmePpComms,
- bool receivePmeForceToGpu,
- float* pme_cycles);
-
/*! \brief
* This function updates the local atom data on GPU after DD (charges, coordinates, etc.).
* TODO: it should update the PME CPU atom data as well.
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff