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38 /* IMPORTANT FOR DEVELOPERS:
40 * Triclinic pme stuff isn't entirely trivial, and we've experienced
41 * some bugs during development (many of them due to me). To avoid
42 * this in the future, please check the following things if you make
43 * changes in this file:
45 * 1. You should obtain identical (at least to the PME precision)
46 * energies, forces, and virial for
47 * a rectangular box and a triclinic one where the z (or y) axis is
48 * tilted a whole box side. For instance you could use these boxes:
50 * rectangular triclinic
55 * 2. You should check the energy conservation in a triclinic box.
57 * It might seem an overkill, but better safe than sorry.
77 #include "gromacs/domdec/domdec.h"
78 #include "gromacs/ewald/pme.h"
79 #include "gromacs/ewald/pme_coordinate_receiver_gpu.h"
80 #include "gromacs/ewald/pme_force_sender_gpu.h"
81 #include "gromacs/fft/parallel_3dfft.h"
82 #include "gromacs/fileio/pdbio.h"
83 #include "gromacs/gmxlib/network.h"
84 #include "gromacs/gmxlib/nrnb.h"
85 #include "gromacs/gpu_utils/hostallocator.h"
86 #include "gromacs/math/gmxcomplex.h"
87 #include "gromacs/math/units.h"
88 #include "gromacs/math/vec.h"
89 #include "gromacs/mdtypes/commrec.h"
90 #include "gromacs/mdtypes/forceoutput.h"
91 #include "gromacs/mdtypes/inputrec.h"
92 #include "gromacs/mdtypes/simulation_workload.h"
93 #include "gromacs/mdtypes/state_propagator_data_gpu.h"
94 #include "gromacs/timing/cyclecounter.h"
95 #include "gromacs/timing/wallcycle.h"
96 #include "gromacs/utility/fatalerror.h"
97 #include "gromacs/utility/futil.h"
98 #include "gromacs/utility/gmxmpi.h"
99 #include "gromacs/utility/gmxomp.h"
100 #include "gromacs/utility/smalloc.h"
102 #include "pme_gpu_internal.h"
103 #include "pme_output.h"
104 #include "pme_pp_communication.h"
106 /*! \brief environment variable to enable GPU P2P communication */
107 static const bool c_enableGpuPmePpComms =
108 (getenv("GMX_GPU_PME_PP_COMMS") != nullptr) && GMX_THREAD_MPI && (GMX_GPU == GMX_GPU_CUDA);
110 /*! \brief Master PP-PME communication data structure */
113 MPI_Comm mpi_comm_mysim; /**< MPI communicator for this simulation */
114 std::vector<PpRanks> ppRanks; /**< The PP partner ranks */
115 int peerRankId; /**< The peer PP rank id */
117 /**< Vectors of A- and B-state parameters used to transfer vectors to PME ranks */
118 gmx::PaddedHostVector<real> chargeA;
119 std::vector<real> chargeB;
120 std::vector<real> sqrt_c6A;
121 std::vector<real> sqrt_c6B;
122 std::vector<real> sigmaA;
123 std::vector<real> sigmaB;
125 gmx::HostVector<gmx::RVec> x; /**< Vector of atom coordinates to transfer to PME ranks */
126 std::vector<gmx::RVec> f; /**< Vector of atom forces received from PME ranks */
128 /**< Vectors of MPI objects used in non-blocking communication between multiple PP ranks per PME rank */
129 std::vector<MPI_Request> req;
130 std::vector<MPI_Status> stat;
133 /*! \brief object for receiving coordinates using communications operating on GPU memory space */
134 std::unique_ptr<gmx::PmeCoordinateReceiverGpu> pmeCoordinateReceiverGpu;
135 /*! \brief object for sending PME force using communications operating on GPU memory space */
136 std::unique_ptr<gmx::PmeForceSenderGpu> pmeForceSenderGpu;
138 /*! \brief whether GPU direct communications are active for PME-PP transfers */
139 bool useGpuDirectComm = false;
142 /*! \brief Initialize the PME-only side of the PME <-> PP communication */
143 static std::unique_ptr<gmx_pme_pp> gmx_pme_pp_init(const t_commrec* cr)
145 auto pme_pp = std::make_unique<gmx_pme_pp>();
150 pme_pp->mpi_comm_mysim = cr->mpi_comm_mysim;
151 MPI_Comm_rank(cr->mpi_comm_mygroup, &rank);
152 auto ppRanks = get_pme_ddranks(cr, rank);
153 pme_pp->ppRanks.reserve(ppRanks.size());
154 for (const auto& ppRankId : ppRanks)
156 pme_pp->ppRanks.push_back({ ppRankId, 0 });
158 // The peer PP rank is the last one.
159 pme_pp->peerRankId = pme_pp->ppRanks.back().rankId;
160 pme_pp->req.resize(eCommType_NR * pme_pp->ppRanks.size());
161 pme_pp->stat.resize(eCommType_NR * pme_pp->ppRanks.size());
163 GMX_UNUSED_VALUE(cr);
169 static void reset_pmeonly_counters(gmx_wallcycle_t wcycle,
170 gmx_walltime_accounting_t walltime_accounting,
175 /* Reset all the counters related to performance over the run */
176 wallcycle_stop(wcycle, ewcRUN);
177 wallcycle_reset_all(wcycle);
179 wallcycle_start(wcycle, ewcRUN);
180 walltime_accounting_reset_time(walltime_accounting, step);
188 static gmx_pme_t* gmx_pmeonly_switch(std::vector<gmx_pme_t*>* pmedata,
189 const ivec grid_size,
193 const t_inputrec* ir)
195 GMX_ASSERT(pmedata, "Bad PME tuning list pointer");
196 for (auto& pme : *pmedata)
198 GMX_ASSERT(pme, "Bad PME tuning list element pointer");
199 if (gmx_pme_grid_matches(*pme, grid_size))
201 /* Here we have found an existing PME data structure that suits us.
202 * However, in the GPU case, we have to reinitialize it - there's only one GPU structure.
203 * This should not cause actual GPU reallocations, at least (the allocated buffers are never shrunk).
204 * So, just some grid size updates in the GPU kernel parameters.
205 * TODO: this should be something like gmx_pme_update_split_params()
207 gmx_pme_reinit(&pme, cr, pme, ir, grid_size, ewaldcoeff_q, ewaldcoeff_lj);
212 const auto& pme = pmedata->back();
213 gmx_pme_t* newStructure = nullptr;
214 // Copy last structure with new grid params
215 gmx_pme_reinit(&newStructure, cr, pme, ir, grid_size, ewaldcoeff_q, ewaldcoeff_lj);
216 pmedata->push_back(newStructure);
220 /*! \brief Called by PME-only ranks to receive coefficients and coordinates
222 * \param[in] pme PME data structure.
223 * \param[in,out] pme_pp PME-PP communication structure.
224 * \param[out] natoms Number of received atoms.
225 * \param[out] box System box, if received.
226 * \param[out] maxshift_x Maximum shift in X direction, if received.
227 * \param[out] maxshift_y Maximum shift in Y direction, if received.
228 * \param[out] lambda_q Free-energy lambda for electrostatics, if received.
229 * \param[out] lambda_lj Free-energy lambda for Lennard-Jones, if received.
230 * \param[out] computeEnergyAndVirial Set to true if this is an energy/virial calculation
231 * step, otherwise set to false.
232 * \param[out] step MD integration step number.
233 * \param[out] grid_size PME grid size, if received.
234 * \param[out] ewaldcoeff_q Ewald cut-off parameter for electrostatics, if received.
235 * \param[out] ewaldcoeff_lj Ewald cut-off parameter for Lennard-Jones, if received.
236 * \param[in] useGpuForPme Flag on whether PME is on GPU.
237 * \param[in] stateGpu GPU state propagator object.
238 * \param[in] runMode PME run mode.
240 * \retval pmerecvqxX All parameters were set, chargeA and chargeB can be NULL.
241 * \retval pmerecvqxFINISH No parameters were set.
242 * \retval pmerecvqxSWITCHGRID Only grid_size and *ewaldcoeff were set.
243 * \retval pmerecvqxRESETCOUNTERS *step was set.
245 static int gmx_pme_recv_coeffs_coords(struct gmx_pme_t* pme,
253 gmx_bool* computeEnergyAndVirial,
259 gmx::StatePropagatorDataGpu* stateGpu,
260 PmeRunMode gmx_unused runMode)
266 unsigned int flags = 0;
268 bool atomSetChanged = false;
272 gmx_pme_comm_n_box_t cnb;
275 /* Receive the send count, box and time step from the peer PP node */
276 MPI_Recv(&cnb, sizeof(cnb), MPI_BYTE, pme_pp->peerRankId, eCommType_CNB,
277 pme_pp->mpi_comm_mysim, MPI_STATUS_IGNORE);
279 /* We accumulate all received flags */
286 fprintf(debug, "PME only rank receiving:%s%s%s%s%s\n",
287 (cnb.flags & PP_PME_CHARGE) ? " charges" : "",
288 (cnb.flags & PP_PME_COORD) ? " coordinates" : "",
289 (cnb.flags & PP_PME_FINISH) ? " finish" : "",
290 (cnb.flags & PP_PME_SWITCHGRID) ? " switch grid" : "",
291 (cnb.flags & PP_PME_RESETCOUNTERS) ? " reset counters" : "");
294 pme_pp->useGpuDirectComm = ((cnb.flags & PP_PME_GPUCOMMS) != 0);
295 GMX_ASSERT(!pme_pp->useGpuDirectComm || (pme_pp->pmeForceSenderGpu != nullptr),
296 "The use of GPU direct communication for PME-PP is enabled, "
297 "but the PME GPU force reciever object does not exist");
299 if (cnb.flags & PP_PME_FINISH)
301 status = pmerecvqxFINISH;
304 if (cnb.flags & PP_PME_SWITCHGRID)
306 /* Special case, receive the new parameters and return */
307 copy_ivec(cnb.grid_size, *grid_size);
308 *ewaldcoeff_q = cnb.ewaldcoeff_q;
309 *ewaldcoeff_lj = cnb.ewaldcoeff_lj;
311 status = pmerecvqxSWITCHGRID;
314 if (cnb.flags & PP_PME_RESETCOUNTERS)
316 /* Special case, receive the step (set above) and return */
317 status = pmerecvqxRESETCOUNTERS;
320 if (cnb.flags & (PP_PME_CHARGE | PP_PME_SQRTC6 | PP_PME_SIGMA))
322 atomSetChanged = true;
324 /* Receive the send counts from the other PP nodes */
325 for (auto& sender : pme_pp->ppRanks)
327 if (sender.rankId == pme_pp->peerRankId)
329 sender.numAtoms = cnb.natoms;
333 MPI_Irecv(&sender.numAtoms, sizeof(sender.numAtoms), MPI_BYTE, sender.rankId,
334 eCommType_CNB, pme_pp->mpi_comm_mysim, &pme_pp->req[messages++]);
337 MPI_Waitall(messages, pme_pp->req.data(), pme_pp->stat.data());
341 for (const auto& sender : pme_pp->ppRanks)
343 nat += sender.numAtoms;
346 if (cnb.flags & PP_PME_CHARGE)
348 pme_pp->chargeA.resizeWithPadding(nat);
350 if (cnb.flags & PP_PME_CHARGEB)
352 pme_pp->chargeB.resize(nat);
354 if (cnb.flags & PP_PME_SQRTC6)
356 pme_pp->sqrt_c6A.resize(nat);
358 if (cnb.flags & PP_PME_SQRTC6B)
360 pme_pp->sqrt_c6B.resize(nat);
362 if (cnb.flags & PP_PME_SIGMA)
364 pme_pp->sigmaA.resize(nat);
366 if (cnb.flags & PP_PME_SIGMAB)
368 pme_pp->sigmaB.resize(nat);
370 pme_pp->x.resize(nat);
371 pme_pp->f.resize(nat);
373 /* maxshift is sent when the charges are sent */
374 *maxshift_x = cnb.maxshift_x;
375 *maxshift_y = cnb.maxshift_y;
377 /* Receive the charges in place */
378 for (int q = 0; q < eCommType_NR; q++)
382 if (!(cnb.flags & (PP_PME_CHARGE << q)))
388 case eCommType_ChargeA: bufferPtr = pme_pp->chargeA.data(); break;
389 case eCommType_ChargeB: bufferPtr = pme_pp->chargeB.data(); break;
390 case eCommType_SQRTC6A: bufferPtr = pme_pp->sqrt_c6A.data(); break;
391 case eCommType_SQRTC6B: bufferPtr = pme_pp->sqrt_c6B.data(); break;
392 case eCommType_SigmaA: bufferPtr = pme_pp->sigmaA.data(); break;
393 case eCommType_SigmaB: bufferPtr = pme_pp->sigmaB.data(); break;
394 default: gmx_incons("Wrong eCommType");
397 for (const auto& sender : pme_pp->ppRanks)
399 if (sender.numAtoms > 0)
401 MPI_Irecv(bufferPtr + nat, sender.numAtoms * sizeof(real), MPI_BYTE,
402 sender.rankId, q, pme_pp->mpi_comm_mysim, &pme_pp->req[messages++]);
403 nat += sender.numAtoms;
406 fprintf(debug, "Received from PP rank %d: %d %s\n", sender.rankId,
408 (q == eCommType_ChargeA || q == eCommType_ChargeB) ? "charges"
416 if (cnb.flags & PP_PME_COORD)
420 gmx_pme_reinit_atoms(pme, nat, pme_pp->chargeA.data());
423 stateGpu->reinit(nat, nat);
424 pme_gpu_set_device_x(pme, stateGpu->getCoordinates());
426 if (pme_pp->useGpuDirectComm)
428 GMX_ASSERT(runMode == PmeRunMode::GPU,
429 "GPU Direct PME-PP communication has been enabled, "
430 "but PME run mode is not PmeRunMode::GPU\n");
432 // This rank will have its data accessed directly by PP rank, so needs to send the remote addresses.
433 pme_pp->pmeCoordinateReceiverGpu->sendCoordinateBufferAddressToPpRanks(
434 stateGpu->getCoordinates());
435 pme_pp->pmeForceSenderGpu->sendForceBufferAddressToPpRanks(
436 reinterpret_cast<rvec*>(pme_gpu_get_device_f(pme)));
441 /* The box, FE flag and lambda are sent along with the coordinates
443 copy_mat(cnb.box, box);
444 *lambda_q = cnb.lambda_q;
445 *lambda_lj = cnb.lambda_lj;
446 *computeEnergyAndVirial = ((cnb.flags & PP_PME_ENER_VIR) != 0U);
449 /* Receive the coordinates in place */
451 for (const auto& sender : pme_pp->ppRanks)
453 if (sender.numAtoms > 0)
455 if (pme_pp->useGpuDirectComm)
457 pme_pp->pmeCoordinateReceiverGpu->launchReceiveCoordinatesFromPpCudaDirect(
462 MPI_Irecv(pme_pp->x[nat], sender.numAtoms * sizeof(rvec), MPI_BYTE, sender.rankId,
463 eCommType_COORD, pme_pp->mpi_comm_mysim, &pme_pp->req[messages++]);
465 nat += sender.numAtoms;
469 "Received from PP rank %d: %d "
471 sender.rankId, sender.numAtoms);
476 if (pme_pp->useGpuDirectComm)
478 pme_pp->pmeCoordinateReceiverGpu->enqueueWaitReceiveCoordinatesFromPpCudaDirect();
484 /* Wait for the coordinates and/or charges to arrive */
485 MPI_Waitall(messages, pme_pp->req.data(), pme_pp->stat.data());
487 } while (status == -1);
489 GMX_UNUSED_VALUE(pme);
490 GMX_UNUSED_VALUE(pme_pp);
491 GMX_UNUSED_VALUE(box);
492 GMX_UNUSED_VALUE(maxshift_x);
493 GMX_UNUSED_VALUE(maxshift_y);
494 GMX_UNUSED_VALUE(lambda_q);
495 GMX_UNUSED_VALUE(lambda_lj);
496 GMX_UNUSED_VALUE(computeEnergyAndVirial);
497 GMX_UNUSED_VALUE(step);
498 GMX_UNUSED_VALUE(grid_size);
499 GMX_UNUSED_VALUE(ewaldcoeff_q);
500 GMX_UNUSED_VALUE(ewaldcoeff_lj);
501 GMX_UNUSED_VALUE(useGpuForPme);
502 GMX_UNUSED_VALUE(stateGpu);
507 if (status == pmerecvqxX)
516 /*! \brief Send force data to PP ranks */
517 static void sendFToPP(void* sendbuf, PpRanks receiver, gmx_pme_pp* pme_pp, int* messages)
520 if (pme_pp->useGpuDirectComm)
522 GMX_ASSERT((pme_pp->pmeForceSenderGpu != nullptr),
523 "The use of GPU direct communication for PME-PP is enabled, "
524 "but the PME GPU force reciever object does not exist");
526 pme_pp->pmeForceSenderGpu->sendFToPpCudaDirect(receiver.rankId);
531 MPI_Isend(sendbuf, receiver.numAtoms * sizeof(rvec), MPI_BYTE, receiver.rankId, 0,
532 pme_pp->mpi_comm_mysim, &pme_pp->req[*messages]);
533 *messages = *messages + 1;
538 /*! \brief Send the PME mesh force, virial and energy to the PP-only ranks. */
539 static void gmx_pme_send_force_vir_ener(const gmx_pme_t& pme,
541 const PmeOutput& output,
547 gmx_pme_comm_vir_ene_t cve;
548 int messages, ind_start, ind_end;
551 /* Now the evaluated forces have to be transferred to the PP nodes */
554 for (const auto& receiver : pme_pp->ppRanks)
557 ind_end = ind_start + receiver.numAtoms;
558 void* sendbuf = const_cast<void*>(static_cast<const void*>(output.forces_[ind_start]));
559 if (pme_pp->useGpuDirectComm)
561 // Data will be transferred directly from GPU.
562 rvec* d_f = reinterpret_cast<rvec*>(pme_gpu_get_device_f(&pme));
563 sendbuf = reinterpret_cast<void*>(&d_f[ind_start]);
565 sendFToPP(sendbuf, receiver, pme_pp, &messages);
568 /* send virial and energy to our last PP node */
569 copy_mat(output.coulombVirial_, cve.vir_q);
570 copy_mat(output.lennardJonesVirial_, cve.vir_lj);
571 cve.energy_q = output.coulombEnergy_;
572 cve.energy_lj = output.lennardJonesEnergy_;
573 cve.dvdlambda_q = dvdlambda_q;
574 cve.dvdlambda_lj = dvdlambda_lj;
575 /* check for the signals to send back to a PP node */
576 cve.stop_cond = gmx_get_stop_condition();
582 fprintf(debug, "PME rank sending to PP rank %d: virial and energy\n", pme_pp->peerRankId);
584 MPI_Isend(&cve, sizeof(cve), MPI_BYTE, pme_pp->peerRankId, 1, pme_pp->mpi_comm_mysim,
585 &pme_pp->req[messages++]);
587 /* Wait for the forces to arrive */
588 MPI_Waitall(messages, pme_pp->req.data(), pme_pp->stat.data());
590 gmx_call("MPI not enabled");
591 GMX_UNUSED_VALUE(pme);
592 GMX_UNUSED_VALUE(pme_pp);
593 GMX_UNUSED_VALUE(output);
594 GMX_UNUSED_VALUE(dvdlambda_q);
595 GMX_UNUSED_VALUE(dvdlambda_lj);
596 GMX_UNUSED_VALUE(cycles);
600 int gmx_pmeonly(struct gmx_pme_t* pme,
603 gmx_wallcycle* wcycle,
604 gmx_walltime_accounting_t walltime_accounting,
607 const DeviceContext* deviceContext)
614 int maxshift_x = 0, maxshift_y = 0;
615 real dvdlambda_q, dvdlambda_lj;
618 bool computeEnergyAndVirial = false;
621 /* This data will only use with PME tuning, i.e. switching PME grids */
622 std::vector<gmx_pme_t*> pmedata;
623 pmedata.push_back(pme);
625 auto pme_pp = gmx_pme_pp_init(cr);
627 std::unique_ptr<gmx::StatePropagatorDataGpu> stateGpu;
628 // TODO the variable below should be queried from the task assignment info
629 const bool useGpuForPme = (runMode == PmeRunMode::GPU) || (runMode == PmeRunMode::Mixed);
632 const void* commandStream = pme_gpu_get_device_stream(pme);
634 changePinningPolicy(&pme_pp->chargeA, pme_get_pinning_policy());
635 changePinningPolicy(&pme_pp->x, pme_get_pinning_policy());
636 if (c_enableGpuPmePpComms)
638 pme_pp->pmeCoordinateReceiverGpu = std::make_unique<gmx::PmeCoordinateReceiverGpu>(
639 commandStream, pme_pp->mpi_comm_mysim, pme_pp->ppRanks);
640 pme_pp->pmeForceSenderGpu = std::make_unique<gmx::PmeForceSenderGpu>(
641 commandStream, pme_pp->mpi_comm_mysim, pme_pp->ppRanks);
644 deviceContext != nullptr,
645 "Device context can not be nullptr when building GPU propagator data object.");
646 // TODO: Special PME-only constructor is used here. There is no mechanism to prevent from using the other constructor here.
647 // This should be made safer.
648 stateGpu = std::make_unique<gmx::StatePropagatorDataGpu>(
649 commandStream, *deviceContext, GpuApiCallBehavior::Async,
650 pme_gpu_get_padding_size(pme), wcycle);
656 do /****** this is a quasi-loop over time steps! */
658 /* The reason for having a loop here is PME grid tuning/switching */
661 /* Domain decomposition */
663 real ewaldcoeff_q = 0, ewaldcoeff_lj = 0;
664 ret = gmx_pme_recv_coeffs_coords(pme, pme_pp.get(), &natoms, box, &maxshift_x, &maxshift_y,
665 &lambda_q, &lambda_lj, &computeEnergyAndVirial, &step,
666 &newGridSize, &ewaldcoeff_q, &ewaldcoeff_lj,
667 useGpuForPme, stateGpu.get(), runMode);
669 if (ret == pmerecvqxSWITCHGRID)
671 /* Switch the PME grid to newGridSize */
672 pme = gmx_pmeonly_switch(&pmedata, newGridSize, ewaldcoeff_q, ewaldcoeff_lj, cr, ir);
675 if (ret == pmerecvqxRESETCOUNTERS)
677 /* Reset the cycle and flop counters */
678 reset_pmeonly_counters(wcycle, walltime_accounting, mynrnb, step, useGpuForPme);
680 } while (ret == pmerecvqxSWITCHGRID || ret == pmerecvqxRESETCOUNTERS);
682 if (ret == pmerecvqxFINISH)
684 /* We should stop: break out of the loop */
690 wallcycle_start(wcycle, ewcRUN);
691 walltime_accounting_start_time(walltime_accounting);
694 wallcycle_start(wcycle, ewcPMEMESH);
699 // TODO Make a struct of array refs onto these per-atom fields
700 // of pme_pp (maybe box, energy and virial, too; and likewise
701 // from mdatoms for the other call to gmx_pme_do), so we have
702 // fewer lines of code and less parameter passing.
703 gmx::StepWorkload stepWork;
704 stepWork.computeVirial = computeEnergyAndVirial;
705 stepWork.computeEnergy = computeEnergyAndVirial;
706 stepWork.computeForces = true;
710 stepWork.haveDynamicBox = false;
711 stepWork.useGpuPmeFReduction = pme_pp->useGpuDirectComm;
712 // TODO this should be set properly by gmx_pme_recv_coeffs_coords,
713 // or maybe use inputrecDynamicBox(ir), at the very least - change this when this codepath is tested!
714 pme_gpu_prepare_computation(pme, box, wcycle, stepWork);
715 if (!pme_pp->useGpuDirectComm)
717 stateGpu->copyCoordinatesToGpu(gmx::ArrayRef<gmx::RVec>(pme_pp->x), gmx::AtomLocality::All);
719 // On the separate PME rank we do not need a synchronizer as we schedule everything in a single stream
720 // TODO: with pme on GPU the receive should make a list of synchronizers and pass it here #3157
721 auto xReadyOnDevice = nullptr;
723 pme_gpu_launch_spread(pme, xReadyOnDevice, wcycle);
724 pme_gpu_launch_complex_transforms(pme, wcycle, stepWork);
725 pme_gpu_launch_gather(pme, wcycle);
726 output = pme_gpu_wait_finish_task(pme, computeEnergyAndVirial, wcycle);
727 pme_gpu_reinit_computation(pme, wcycle);
731 GMX_ASSERT(pme_pp->x.size() == static_cast<size_t>(natoms),
732 "The coordinate buffer should have size natoms");
734 gmx_pme_do(pme, pme_pp->x, pme_pp->f, pme_pp->chargeA.data(), pme_pp->chargeB.data(),
735 pme_pp->sqrt_c6A.data(), pme_pp->sqrt_c6B.data(), pme_pp->sigmaA.data(),
736 pme_pp->sigmaB.data(), box, cr, maxshift_x, maxshift_y, mynrnb, wcycle,
737 output.coulombVirial_, output.lennardJonesVirial_, &output.coulombEnergy_,
738 &output.lennardJonesEnergy_, lambda_q, lambda_lj, &dvdlambda_q,
739 &dvdlambda_lj, stepWork);
740 output.forces_ = pme_pp->f;
743 cycles = wallcycle_stop(wcycle, ewcPMEMESH);
744 gmx_pme_send_force_vir_ener(*pme, pme_pp.get(), output, dvdlambda_q, dvdlambda_lj, cycles);
747 } /***** end of quasi-loop, we stop with the break above */
750 walltime_accounting_end_time(walltime_accounting);