SequencerCUDA.C

Go to the documentation of this file.

#include "ComputeLonepairsCUDA.h"
#include "CudaUtils.h"
#include "Molecule.h"
#include "ReductionMgr.h"
#include "SequencerCUDA.h"
#include "ComputeNonbondedUtil.h"
#include "DeviceCUDA.h"
#include "SimParameters.h"
#include "TestArray.h"
#include "ComputeRestraintsCUDA.h"
#include "ComputeGridForceCUDA.h"
#include "ComputeConsForceCUDA.h"
#include "NamdEventsProfiling.h"
#include "AtomMap.h"
#include "common.h"
#include <algorithm> // std::fill()
#include "ComputeGlobalMasterVirialCUDAKernel.h"
//#define DEBUGM
//#define MIN_DEBUG_LEVEL 3
#ifdef NODEGROUP_FORCE_REGISTER
extern __thread DeviceCUDA *deviceCUDA;

#if 1
#define AGGREGATE_HOME_ATOMS_TO_DEVICE(fieldName, type, stream) do {     \
    size_t offset = 0;                                          \
    for (int i = 0; i < numPatchesHome; i++) { \
      PatchDataSOA& current = patchData->devData[deviceIndex].patches[i]->patchDataSOA; \
      const int numPatchAtoms = current.numAtoms;                       \
      memcpy(fieldName + offset, current.fieldName, numPatchAtoms*sizeof(type)); \
      offset += numPatchAtoms;                                          \
    }                                                                   \
    copy_HtoD<type>(fieldName, d_ ## fieldName, numAtomsHome, stream);      \
  } while(0);

#define AGGREGATE_HOME_AND_PROXY_ATOMS_TO_DEVICE(fieldName, type, stream) do {     \
    size_t offset = 0;                                          \
    for (int i = 0; i < numPatchesHomeAndProxy; i++) { \
      PatchDataSOA& current = patchListHomeAndProxy[i]->patchDataSOA; \
      const int numPatchAtoms = current.numAtoms;                       \
      memcpy(fieldName + offset, current.fieldName, numPatchAtoms*sizeof(type)); \
      offset += numPatchAtoms;                                          \
    }                                                                   \
    copy_HtoD<type>(fieldName, d_ ## fieldName, numAtomsHomeAndProxy, stream);      \
  } while(0);

#else
#define AGGREGATE_HOME_ATOMS_TO_DEVICE(fieldName, type, stream) do {     \
    size_t offset = 0;                                          \
    for (HomePatchElem *elem = patchMap->homePatchList()->begin(); elem != patchMap->homePatchList()->end(); elem++) { \
      PatchDataSOA& current = elem->patch->patchDataSOA;                \
      const int numPatchAtoms = current.numAtoms;                       \
      memcpy(fieldName + offset, current.fieldName, numPatchAtoms*sizeof(type)); \
      offset += numPatchAtoms;                                          \
    }                                                                   \
    copy_HtoD<type>(fieldName, d_ ## fieldName, numAtoms, stream);      \
  } while(0);
#endif

// This function sets whatever SOA pointer I have an 
void SequencerCUDA::registerSOAPointersToHost(){
  // fprintf(stderr, "Dev[%d] setting memories\n", deviceID);
  patchData->h_soa_pos_x[deviceIndex] = this->d_pos_x;
  patchData->h_soa_pos_y[deviceIndex] = this->d_pos_y;
  patchData->h_soa_pos_z[deviceIndex] = this->d_pos_z;

  patchData->h_soa_vel_x[deviceIndex] = this->d_vel_x;
  patchData->h_soa_vel_y[deviceIndex] = this->d_vel_y;
  patchData->h_soa_vel_z[deviceIndex] = this->d_vel_z;

  patchData->h_soa_fb_x[deviceIndex] = this->d_f_normal_x;
  patchData->h_soa_fb_y[deviceIndex] = this->d_f_normal_y;
  patchData->h_soa_fb_z[deviceIndex] = this->d_f_normal_z;

  patchData->h_soa_fn_x[deviceIndex] = this->d_f_nbond_x;
  patchData->h_soa_fn_y[deviceIndex] = this->d_f_nbond_y;
  patchData->h_soa_fn_z[deviceIndex] = this->d_f_nbond_z;

  patchData->h_soa_fs_x[deviceIndex] = this->d_f_slow_x;
  patchData->h_soa_fs_y[deviceIndex] = this->d_f_slow_y;
  patchData->h_soa_fs_z[deviceIndex] = this->d_f_slow_z;

  patchData->h_soa_id[deviceIndex]                   = this->d_idMig;
  patchData->h_soa_vdwType[deviceIndex]              = this->d_vdwType;
  patchData->h_soa_sortOrder[deviceIndex]            = this->d_sortOrder;
  patchData->h_soa_unsortOrder[deviceIndex]          = this->d_unsortOrder;
  patchData->h_soa_charge[deviceIndex]               = this->d_charge;
  patchData->h_soa_patchCenter[deviceIndex]          = this->d_patchCenter;
  patchData->h_soa_migrationDestination[deviceIndex] = this->d_migrationDestination;
  patchData->h_soa_sortSoluteIndex[deviceIndex]      = this->d_sortSoluteIndex;

  patchData->h_soa_partition[deviceIndex]            = this->d_partition;

  patchData->h_atomdata_AoS[deviceIndex] = (FullAtom*) this->d_atomdata_AoS_in;
  patchData->h_peer_record[deviceIndex] = patchData->devData[deviceIndex].d_localPatches;
}

void SequencerCUDA::copySOAHostRegisterToDevice(){
  // This function gets the host-registered SOA device pointers and copies the register itself to the device
  // NOTE: This needs to be called only when ALL masterPEs have safely called ::registerSOAPointersToHost()
  cudaCheck(cudaSetDevice(deviceID));
  copy_HtoD<double*>(patchData->h_soa_pos_x, this->d_peer_pos_x, nDevices, stream);
  copy_HtoD<double*>(patchData->h_soa_pos_y, this->d_peer_pos_y, nDevices, stream);
  copy_HtoD<double*>(patchData->h_soa_pos_z, this->d_peer_pos_z, nDevices, stream);

  copy_HtoD<float*>(patchData->h_soa_charge, this->d_peer_charge, nDevices, stream);
  if (simParams->alchOn) {
    copy_HtoD<int*>(patchData->h_soa_partition, this->d_peer_partition, nDevices, stream);
  }

  copy_HtoD<double*>(patchData->h_soa_vel_x, this->d_peer_vel_x, nDevices, stream);
  copy_HtoD<double*>(patchData->h_soa_vel_y, this->d_peer_vel_y, nDevices, stream);
  copy_HtoD<double*>(patchData->h_soa_vel_z, this->d_peer_vel_z, nDevices, stream);

  copy_HtoD<double*>(patchData->h_soa_fb_x, this->d_peer_fb_x, nDevices, stream);
  copy_HtoD<double*>(patchData->h_soa_fb_y, this->d_peer_fb_y, nDevices, stream);
  copy_HtoD<double*>(patchData->h_soa_fb_z, this->d_peer_fb_z, nDevices, stream);

  copy_HtoD<double*>(patchData->h_soa_fn_x, this->d_peer_fn_x, nDevices, stream);
  copy_HtoD<double*>(patchData->h_soa_fn_y, this->d_peer_fn_y, nDevices, stream);
  copy_HtoD<double*>(patchData->h_soa_fn_z, this->d_peer_fn_z, nDevices, stream);

  copy_HtoD<double*>(patchData->h_soa_fs_x, this->d_peer_fs_x, nDevices, stream);
  copy_HtoD<double*>(patchData->h_soa_fs_y, this->d_peer_fs_y, nDevices, stream);
  copy_HtoD<double*>(patchData->h_soa_fs_z, this->d_peer_fs_z, nDevices, stream);

  copy_HtoD<int4*>(patchData->h_soa_migrationDestination, this->d_peer_migrationDestination, nDevices, stream);
  copy_HtoD<int*>(patchData->h_soa_sortSoluteIndex, this->d_peer_sortSoluteIndex, nDevices, stream);

  copy_HtoD<int*>(patchData->h_soa_id, this->d_peer_id, nDevices, stream);
  copy_HtoD<int*>(patchData->h_soa_vdwType, this->d_peer_vdwType, nDevices, stream);
  copy_HtoD<int*>(patchData->h_soa_sortOrder, this->d_peer_sortOrder, nDevices, stream);
  copy_HtoD<int*>(patchData->h_soa_unsortOrder, this->d_peer_unsortOrder, nDevices, stream);
  copy_HtoD<double3*>(patchData->h_soa_patchCenter, this->d_peer_patchCenter, nDevices, stream);

  copy_HtoD<FullAtom*>(patchData->h_atomdata_AoS, this->d_peer_atomdata, nDevices, stream);
  copy_HtoD<CudaLocalRecord*>(patchData->h_peer_record, this->d_peer_record, nDevices, stream);

  // aggregate device pointers
  for(int i = 0; i < this->nDevices; i++)
    h_patchRecordHasForces[i] = patchData->devData[i].d_hasPatches;
  copy_HtoD_sync<bool*>(h_patchRecordHasForces, d_patchRecordHasForces, this->nDevices);
}

void SequencerCUDA::printSOAPositionsAndVelocities() {
  BigReal* h_pos_x = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);
  BigReal* h_pos_y = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);
  BigReal* h_pos_z = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);

  BigReal* h_vel_x = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);
  BigReal* h_vel_y = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);
  BigReal* h_vel_z = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);

  // DMC think this condition was a holdover from the NCCL code path
  if(false && mGpuOn){
    copy_DtoH_sync<BigReal>(d_posNew_x, h_pos_x, numAtomsHome);
    copy_DtoH_sync<BigReal>(d_posNew_y, h_pos_y, numAtomsHome);
    copy_DtoH_sync<BigReal>(d_posNew_z, h_pos_z, numAtomsHome);
  }else{
    copy_DtoH_sync<BigReal>(d_pos_x, h_pos_x, numAtomsHome);
    copy_DtoH_sync<BigReal>(d_pos_y, h_pos_y, numAtomsHome);
    copy_DtoH_sync<BigReal>(d_pos_z, h_pos_z, numAtomsHome);
  }

  copy_DtoH_sync<BigReal>(d_vel_x, h_vel_x, numAtomsHome);
  copy_DtoH_sync<BigReal>(d_vel_y, h_vel_y, numAtomsHome);
  copy_DtoH_sync<BigReal>(d_vel_z, h_vel_z, numAtomsHome);

  CmiLock(this->patchData->printlock);
  std::vector<CudaLocalRecord>& localPatches = patchData->devData[deviceIndex].h_localPatches;
  //  fprintf(stderr,  "PE[%d] pos/vel printout, numPatchesHome = %d\n", CkMyPe(), numPatchesHome);
  std::vector<HomePatch*>& homePatches = patchData->devData[deviceIndex].patches;
  for(int i =0 ; i < numPatchesHome; i++){
    CudaLocalRecord record = localPatches[i];
    const int patchID = record.patchID;
    const int stride = record.bufferOffset;
    const int numPatchAtoms = record.numAtoms;
    PatchDataSOA& current = homePatches[i]->patchDataSOA;

    fprintf(stderr, "Patch [%d]:\n", patchID);
    for(int j = 0; j < numPatchAtoms; j++){
      fprintf(stderr, " [%d, %d, %d] = %lf %lf %lf %lf %lf %lf\n", j, stride + j, current.id[j],
        h_pos_x[stride + j], h_pos_y[stride + j], h_pos_z[stride + j],
        h_vel_x[stride + j], h_vel_y[stride + j], h_vel_z[stride + j]);
    }

  }
  CmiUnlock(this->patchData->printlock);

  free(h_pos_x);
  free(h_pos_y);
  free(h_pos_z);
  free(h_vel_x);
  free(h_vel_y);
  free(h_vel_z);
}

void SequencerCUDA::printSOAForces(char *prefix) {
  BigReal* h_f_normal_x = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);
  BigReal* h_f_normal_y = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);
  BigReal* h_f_normal_z = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);

  BigReal* h_f_nbond_x = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);
  BigReal* h_f_nbond_y = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);
  BigReal* h_f_nbond_z = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);

  BigReal* h_f_slow_x = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);
  BigReal* h_f_slow_y = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);
  BigReal* h_f_slow_z = (BigReal*)malloc(sizeof(BigReal)*numAtomsHome);

  copy_DtoH_sync<BigReal>(d_f_normal_x, h_f_normal_x, numAtomsHome);
  copy_DtoH_sync<BigReal>(d_f_normal_y, h_f_normal_y, numAtomsHome);
  copy_DtoH_sync<BigReal>(d_f_normal_z, h_f_normal_z, numAtomsHome);

  copy_DtoH_sync<BigReal>(d_f_nbond_x, h_f_nbond_x, numAtomsHome);
  copy_DtoH_sync<BigReal>(d_f_nbond_y, h_f_nbond_y, numAtomsHome);
  copy_DtoH_sync<BigReal>(d_f_nbond_z, h_f_nbond_z, numAtomsHome);

  copy_DtoH_sync<BigReal>(d_f_slow_x, h_f_slow_x, numAtomsHome);
  copy_DtoH_sync<BigReal>(d_f_slow_y, h_f_slow_y, numAtomsHome);
  copy_DtoH_sync<BigReal>(d_f_slow_z, h_f_slow_z, numAtomsHome);

  // Great, now let's
  CmiLock(this->patchData->printlock);
  std::vector<CudaLocalRecord>& localPatches = patchData->devData[deviceIndex].h_localPatches;
  char fname[100];
  fprintf(stderr,  "PE[%d] force printout\n", CkMyPe());
  for(int i =0 ; i < numPatchesHome; i++){
    CudaLocalRecord record = localPatches[i];
    const int patchID = record.patchID;
    const int stride = record.bufferOffset;
    const int numPatchAtoms = record.numAtoms;
    FILE *outfile=stderr;
    if(prefix!=NULL)
      {
        snprintf(fname,100, "%s-patch-%d", prefix, patchID);
        outfile = fopen(fname, "w");
      }
    fprintf(outfile, "Patch [%d]:\n", patchID);
    for(int j = 0; j < numPatchAtoms; j++){
      fprintf(outfile, " [%d] = %lf %lf %lf %lf %lf %lf %lf %lf %lf\n", j,
        h_f_normal_x[stride+j], h_f_normal_y[stride+j], h_f_normal_z[stride+j],
        h_f_nbond_x[stride+j],  h_f_nbond_y[stride+j],  h_f_nbond_z[stride+j],
        h_f_slow_x[stride+j],   h_f_slow_y[stride+j],   h_f_slow_z[stride+j] );
    }
    if(prefix!=NULL)  fclose(outfile);
  }
  
  CmiUnlock(this->patchData->printlock);

  free(h_f_normal_x);
  free(h_f_normal_y);
  free(h_f_normal_z);

  free(h_f_nbond_x);
  free(h_f_nbond_y);
  free(h_f_nbond_z);

  free(h_f_slow_x);
  free(h_f_slow_y);
  free(h_f_slow_z);

}

SequencerCUDA* SequencerCUDA::InstanceInit(const int deviceID_ID,
                                       SimParameters *const sim_Params) {
  if (CkpvAccess(SequencerCUDA_instance) == 0) {
    CkpvAccess(SequencerCUDA_instance) = new SequencerCUDA(deviceID_ID, sim_Params);
  }
  return CkpvAccess(SequencerCUDA_instance);
}

SequencerCUDA::SequencerCUDA(const int deviceID_ID,
                             SimParameters *const sim_Params):
  deviceID(deviceID_ID), simParams(sim_Params)
{
  restraintsKernel = NULL;
  SMDKernel = NULL;
  groupRestraintsKernel = NULL;
  gridForceKernel = NULL;
  consForceKernel = NULL;
  lonepairsKernel = nullptr;
#if 1
  CProxy_PatchData cpdata(CkpvAccess(BOCclass_group).patchData);
  patchData = cpdata.ckLocalBranch();
#endif
  initialize();
  CUDASequencerKernel = new SequencerCUDAKernel();
  CUDAMigrationKernel = new MigrationCUDAKernel();
  num_used_grids = simParams->alchGetNumOfPMEGrids();
  used_grids.resize(num_used_grids, 0);
  if (simParams->alchFepOn) {
    // at least two grids are used
    used_grids[0] = 0;
    used_grids[1] = 1;
    // if alchDecouple then two more grids are used
    if (simParams->alchDecouple) {
      used_grids[2] = 2;
      used_grids[3] = 3;
      // an extra for soft-core potential
      if (simParams->alchElecLambdaStart > 0) {
        used_grids[4] = 4;
      }
    } else {
      // in this case alchDecouple is false
      // but if there is still soft-core potential
      // then a total of 3 grids are used
      // mark the last grid for soft-core potential
      if (simParams->alchElecLambdaStart > 0) {
        used_grids[2] = 4;
      }
    }
  }
  if (simParams->alchThermIntOn) {
    used_grids[0] = 0;
    used_grids[1] = 1;
    // in TI, no matter whether soft-core potential is used
    // it has at least three grids
    if (simParams->alchDecouple) {
      used_grids[2] = 2;
      used_grids[3] = 3;
      used_grids[4] = 4;
    } else {
      used_grids[2] = 4;
    }
  }
  rescalePairlistTolerance = false;
}

SequencerCUDA::~SequencerCUDA(){
    cudaCheck(cudaSetDevice(deviceID));
    deallocateArrays();
    deallocateStaticArrays();
    deallocate_device<SettleParameters>(&sp);
    deallocate_device<int>(&settleList);
    deallocate_device<CudaRattleElem>(&rattleList);
    deallocate_device<int>(&d_consFailure);
    if (CUDASequencerKernel != NULL) delete CUDASequencerKernel;
    if (CUDAMigrationKernel != NULL) delete CUDAMigrationKernel;
    if (restraintsKernel != NULL) delete restraintsKernel;
    if(SMDKernel != NULL) delete SMDKernel;
    if (groupRestraintsKernel != NULL) delete groupRestraintsKernel;
    if (gridForceKernel != NULL) delete gridForceKernel;
    if (lonepairsKernel != nullptr) delete lonepairsKernel;
    if (consForceKernel != NULL) delete consForceKernel;
#if 0
    cudaCheck(cudaStreamDestroy(stream));
#endif
    cudaCheck(cudaStreamDestroy(stream2));
    curandCheck(curandDestroyGenerator(curandGen));
    CmiDestroyLock(printlock);

}

void SequencerCUDA::zeroScalars(){
  numAtomsHomeAndProxyAllocated = 0;
  numAtomsHomeAllocated = 0;
  buildRigidLists = true;
  numPatchesCheckedIn = 0;
  numPatchesReady= 0;
}

void SequencerCUDA::initialize(){
  cudaCheck(cudaSetDevice(deviceID));
  nDevices       = deviceCUDA->getNumDevice() + 1 *deviceCUDA->isGpuReservedPme();
  deviceIndex    = deviceCUDA->getDeviceIndex();
#if CUDA_VERSION >= 5050 || defined(NAMD_HIP)
  int leastPriority, greatestPriority;
  cudaCheck(cudaDeviceGetStreamPriorityRange(&leastPriority, &greatestPriority));
#if 0
  cudaCheck(cudaStreamCreateWithPriority(&stream, cudaStreamDefault, greatestPriority));
#else
  stream = (CkMyPe() == deviceCUDA->getMasterPe()) ? patchData->devData[deviceIndex].nbond_stream : 0;
#endif
  cudaCheck(cudaStreamCreateWithPriority(&stream2, cudaStreamDefault, greatestPriority));
#else
  cudaCheck(cudaStreamCreate(&stream));
  cudaCheck(cudaStreamCreate(&stream2));
#endif
  curandCheck(curandCreateGenerator(&curandGen, CURAND_RNG_PSEUDO_DEFAULT));
  // each PE's seed needs to be different
  unsigned long long seed = simParams->randomSeed + CkMyPe();
  curandCheck(curandSetPseudoRandomGeneratorSeed(curandGen, seed));

  numAtomsHomeAllocated = 0;
  numAtomsHomeAndProxyAllocated = 0;

  totalMarginViolations = 0;
  buildRigidLists = true;
  numPatchesCheckedIn = 0;
  numPatchesReady= 0;
  PatchMap* patchMap = PatchMap::Object();
#if 1
  numPatchesGlobal = patchMap->numPatches();
#else
  numPatchesGlobal = patchMap->homePatchList()->size();
#endif
  mGpuOn      = nDevices > 1;
  // Great, now allocate the queue
  // allocate_device<unsigned int>(&deviceQueue, nDevices);
  // cudaCheck(cudaMemset(deviceQueue, 999, sizeof(unsigned int)* nDevices));
  // Allocates and registers the local queue in patchData
  // patchData->d_queues[deviceIndex] = deviceQueue;

  printlock  = CmiCreateLock();

  const int numPes = CkNumPes();
  if (!mGpuOn) {
    atomMapList.resize(numPes);
  }

  //Allocates SOA registers
  allocate_device<double*>(&d_peer_pos_x, nDevices);
  allocate_device<double*>(&d_peer_pos_y, nDevices);
  allocate_device<double*>(&d_peer_pos_z, nDevices);
  allocate_device<float*>(&d_peer_charge, nDevices);
  if (simParams->alchOn) {
    allocate_device<int*>(&d_peer_partition, nDevices);
  }
  allocate_device<double*>(&d_peer_vel_x, nDevices);
  allocate_device<double*>(&d_peer_vel_y, nDevices);
  allocate_device<double*>(&d_peer_vel_z, nDevices);

  if (simParams->fixedAtomsOn) {
    allocate_device<cudaTensor>(&d_fixVirialNormal, 1);
    allocate_device<cudaTensor>(&d_fixVirialNbond, 1);
    allocate_device<cudaTensor>(&d_fixVirialSlow, 1);
    allocate_device<double3>(&d_fixForceNormal, 1);
    allocate_device<double3>(&d_fixForceNbond, 1);
    allocate_device<double3>(&d_fixForceSlow, 1);
    cudaCheck(cudaMemset(d_fixVirialNormal, 0, 1 * sizeof(cudaTensor)));
    cudaCheck(cudaMemset(d_fixVirialNbond, 0, 1 * sizeof(cudaTensor)));
    cudaCheck(cudaMemset(d_fixVirialSlow, 0, 1 * sizeof(cudaTensor)));
    cudaCheck(cudaMemset(d_fixForceNormal, 0, 1 * sizeof(double3)));
    cudaCheck(cudaMemset(d_fixForceNbond, 0, 1 * sizeof(double3)));
    cudaCheck(cudaMemset(d_fixForceSlow, 0, 1 * sizeof(double3)));
  }

  allocate_device<double*>(&d_peer_fb_x, nDevices);
  allocate_device<double*>(&d_peer_fb_y, nDevices);
  allocate_device<double*>(&d_peer_fb_z, nDevices);
  allocate_device<double*>(&d_peer_fn_x, nDevices);
  allocate_device<double*>(&d_peer_fn_y, nDevices);
  allocate_device<double*>(&d_peer_fn_z, nDevices);
  allocate_device<double*>(&d_peer_fs_x, nDevices);
  allocate_device<double*>(&d_peer_fs_y, nDevices);
  allocate_device<double*>(&d_peer_fs_z, nDevices);

  allocate_device<int4*>(&d_peer_migrationDestination, nDevices);
  allocate_device<int*>(&d_peer_sortSoluteIndex, nDevices);
  allocate_device<int*>(&d_peer_id, nDevices);
  allocate_device<int*>(&d_peer_vdwType, nDevices);
  allocate_device<int*>(&d_peer_sortOrder, nDevices);
  allocate_device<int*>(&d_peer_unsortOrder, nDevices);
  allocate_device<double3*>(&d_peer_patchCenter, nDevices);

  allocate_device<FullAtom*>(&d_peer_atomdata, nDevices);
  allocate_device<CudaLocalRecord*>(&d_peer_record, nDevices);

  allocate_device<bool*>(&d_patchRecordHasForces, nDevices);

  allocate_host<bool*>(&h_patchRecordHasForces, nDevices);
  // Patch-related host datastructures
  allocate_host<CudaAtom*>(&cudaAtomLists, numPatchesGlobal);
  allocate_host<double3>(&patchCenter,  numPatchesGlobal);
  allocate_host<int>(&globalToLocalID, numPatchesGlobal);
  allocate_host<int>(&patchToDeviceMap,numPatchesGlobal);
  allocate_host<double3>(&awayDists, numPatchesGlobal);
  allocate_host<double3>(&patchMin, numPatchesGlobal);
  allocate_host<double3>(&patchMax, numPatchesGlobal);
  //allocate_host<Lattice>(&lattices, numPatchesGlobal);
  allocate_host<Lattice>(&pairlist_lattices, numPatchesGlobal); // only needed for langevin
  allocate_host<double>(&patchMaxAtomMovement, numPatchesGlobal);
  allocate_host<double>(&patchNewTolerance, numPatchesGlobal);
  allocate_host<CudaMInfo>(&mInfo, numPatchesGlobal);

  //Patch-related device datastructures
  allocate_device<double3>(&d_awayDists, numPatchesGlobal);
  allocate_device<double3>(&d_patchMin, numPatchesGlobal);
  allocate_device<double3>(&d_patchMax, numPatchesGlobal);
  allocate_device<int>(&d_globalToLocalID, numPatchesGlobal);
  allocate_device<int>(&d_patchToDeviceMap, numPatchesGlobal);
  allocate_device<double3>(&d_patchCenter,  numPatchesGlobal);
  allocate_device<Lattice>(&d_lattices, numPatchesGlobal);
  allocate_device<Lattice>(&d_pairlist_lattices, numPatchesGlobal);
  allocate_device<double>(&d_patchMaxAtomMovement, numPatchesGlobal);
  allocate_device<double>(&d_patchNewTolerance, numPatchesGlobal);
  allocate_device<CudaMInfo>(&d_mInfo, numPatchesGlobal);

  // Allocate host memory for scalar variables
  allocate_device<int>(&d_killme, 1);
  allocate_device<char>(&d_barrierFlag, 1);
  allocate_device<unsigned int>(&d_tbcatomic, 5);
  allocate_device<BigReal>(&d_kineticEnergy, ATOMIC_BINS);
  allocate_device<BigReal>(&d_intKineticEnergy, ATOMIC_BINS);
  allocate_device<BigReal>(&d_momentum_x, ATOMIC_BINS);
  allocate_device<BigReal>(&d_momentum_y, ATOMIC_BINS);
  allocate_device<BigReal>(&d_momentum_z, ATOMIC_BINS);
  allocate_device<BigReal>(&d_angularMomentum_x, ATOMIC_BINS);
  allocate_device<BigReal>(&d_angularMomentum_y, ATOMIC_BINS);
  allocate_device<BigReal>(&d_angularMomentum_z, ATOMIC_BINS);
  allocate_device<cudaTensor>(&d_virial, ATOMIC_BINS);
  allocate_device<cudaTensor>(&d_intVirialNormal, ATOMIC_BINS);
  allocate_device<cudaTensor>(&d_intVirialNbond, ATOMIC_BINS);
  allocate_device<cudaTensor>(&d_intVirialSlow, ATOMIC_BINS);
  allocate_device<cudaTensor>(&d_rigidVirial, ATOMIC_BINS);
  // for lone pairs
  allocate_device<cudaTensor>(&d_lpVirialNormal, 1);
  allocate_device<cudaTensor>(&d_lpVirialNbond, 1);
  allocate_device<cudaTensor>(&d_lpVirialSlow, 1);
  //space for globalmaster forces on device
  allocate_device<cudaTensor>(&d_extVirial, ATOMIC_BINS * EXT_FORCE_TOTAL);
  allocate_device<double3>(&d_extForce, ATOMIC_BINS * EXT_FORCE_TOTAL);
  allocate_device<double>(&d_extEnergy, ATOMIC_BINS * EXT_FORCE_TOTAL);

  allocate_device<SettleParameters>(&sp, 1);

  //allocates host scalars in host-mapped, pinned memory
  allocate_host<int>(&killme, 1);
  allocate_host<BigReal>(&kineticEnergy, 1);
  allocate_host<BigReal>(&intKineticEnergy, 1);
  allocate_host<BigReal>(&kineticEnergy_half, 1);
  allocate_host<BigReal>(&intKineticEnergy_half, 1);
  allocate_host<BigReal>(&momentum_x, 1);
  allocate_host<BigReal>(&momentum_y, 1);
  allocate_host<BigReal>(&momentum_z, 1);
  allocate_host<BigReal>(&angularMomentum_x, 1);
  allocate_host<BigReal>(&angularMomentum_y, 1);
  allocate_host<BigReal>(&angularMomentum_z, 1);
  allocate_host<int>(&consFailure, 1);
  allocate_host<double>(&extEnergy, EXT_FORCE_TOTAL);
  allocate_host<double3>(&extForce, EXT_FORCE_TOTAL);
  allocate_host<unsigned int>(&h_marginViolations, 1);
  allocate_host<unsigned int>(&h_periodicCellSmall, 1);

  // allocates host cudaTensors in host-mapped, pinned memory
  allocate_host<cudaTensor>(&virial, 1);
  allocate_host<cudaTensor>(&virial_half, 1);
  allocate_host<cudaTensor>(&intVirialNormal, 1);
  allocate_host<cudaTensor>(&intVirialNormal_half, 1);
  allocate_host<cudaTensor>(&intVirialNbond, 1);
  allocate_host<cudaTensor>(&intVirialSlow, 1);
  allocate_host<cudaTensor>(&rigidVirial, 1);
  allocate_host<cudaTensor>(&extVirial, EXT_FORCE_TOTAL);
  allocate_host<cudaTensor>(&lpVirialNormal, 1);
  allocate_host<cudaTensor>(&lpVirialNbond, 1);
  allocate_host<cudaTensor>(&lpVirialSlow, 1);

  // These arrays will get allocated when total forces of the GPU global calculations are requested
  d_f_saved_nbond_x = nullptr;
  d_f_saved_nbond_y = nullptr;
  d_f_saved_nbond_z = nullptr;
  d_f_saved_slow_x = nullptr;
  d_f_saved_slow_y = nullptr;
  d_f_saved_slow_z = nullptr;

  //Sets values for scalars
  *kineticEnergy = 0.0;
  *intKineticEnergy = 0.0;
  *kineticEnergy_half = 0.0;
  *intKineticEnergy_half = 0.0;
  *momentum_x = 0.0;
  *momentum_y = 0.0;
  *momentum_z = 0.0;
  *angularMomentum_x = 0.0;
  *angularMomentum_y = 0.0;
  *angularMomentum_z = 0.0;
  *consFailure = 0;
  *killme = 0;

  // JM: Basic infrastructure to time kernels
  //  XXX TODO: Add timing functions to be switched on/off for each of these
  t_total               = 0;
  t_vverlet             = 0;
  t_pairlistCheck       = 0;
  t_setComputePositions = 0;
  t_accumulateForceKick = 0;
  t_rattle              = 0;
  t_submitHalf          = 0;
  t_submitReductions1   = 0;
  t_submitReductions2   = 0;

  cudaEventCreate(&eventStart);
  cudaEventCreate(&eventStop);
  cudaCheck(cudaMemset(d_patchNewTolerance, 0, sizeof(BigReal)*numPatchesGlobal));
  cudaCheck(cudaMemset(d_kineticEnergy, 0, sizeof(BigReal)));
  cudaCheck(cudaMemset(d_tbcatomic, 0, sizeof(unsigned int) * 5));
  cudaCheck(cudaMemset(d_momentum_x, 0, ATOMIC_BINS * sizeof(BigReal)));
  cudaCheck(cudaMemset(d_momentum_y, 0, ATOMIC_BINS * sizeof(BigReal)));
  cudaCheck(cudaMemset(d_momentum_z, 0, ATOMIC_BINS * sizeof(BigReal)));
  cudaCheck(cudaMemset(d_angularMomentum_x, 0, ATOMIC_BINS * sizeof(BigReal)));
  cudaCheck(cudaMemset(d_angularMomentum_y, 0, ATOMIC_BINS * sizeof(BigReal)));
  cudaCheck(cudaMemset(d_angularMomentum_z, 0, ATOMIC_BINS * sizeof(BigReal)));
  cudaCheck(cudaMemset(d_intKineticEnergy, 0, ATOMIC_BINS * sizeof(BigReal)));
  cudaCheck(cudaMemset(d_virial, 0, ATOMIC_BINS * sizeof(cudaTensor)));
  cudaCheck(cudaMemset(d_rigidVirial, 0, ATOMIC_BINS * sizeof(cudaTensor)));
  cudaCheck(cudaMemset(d_intVirialNormal, 0, ATOMIC_BINS * sizeof(cudaTensor)));
  cudaCheck(cudaMemset(d_intVirialNbond, 0, ATOMIC_BINS * sizeof(cudaTensor)));
  cudaCheck(cudaMemset(d_intVirialSlow, 0, ATOMIC_BINS * sizeof(cudaTensor)));
  cudaCheck(cudaMemset(d_lpVirialNormal, 0, 1 * sizeof(cudaTensor)));
  cudaCheck(cudaMemset(d_lpVirialNbond, 0, 1 * sizeof(cudaTensor)));
  cudaCheck(cudaMemset(d_lpVirialSlow, 0, 1 * sizeof(cudaTensor)));
  cudaCheck(cudaMemset(d_extVirial, 0, ATOMIC_BINS * EXT_FORCE_TOTAL * sizeof(cudaTensor)));
  cudaCheck(cudaMemset(d_extForce, 0, ATOMIC_BINS * EXT_FORCE_TOTAL * sizeof(double3)));
  cudaCheck(cudaMemset(d_extEnergy, 0, ATOMIC_BINS * EXT_FORCE_TOTAL * sizeof(double)));

  memset(h_marginViolations,  0, sizeof(unsigned int));
  memset(h_periodicCellSmall, 0, sizeof(unsigned int));
  memset(virial, 0, sizeof(cudaTensor));
  memset(rigidVirial, 0, sizeof(cudaTensor));
  memset(intVirialNormal, 0, sizeof(cudaTensor));
  memset(intVirialNbond, 0, sizeof(cudaTensor));
  memset(intVirialSlow, 0, sizeof(cudaTensor));
  memset(lpVirialNormal, 0, sizeof(cudaTensor));
  memset(lpVirialNbond, 0, sizeof(cudaTensor));
  memset(lpVirialSlow, 0, sizeof(cudaTensor));
  memset(globalToLocalID, -1, sizeof(int)*numPatchesGlobal);

  settleList = NULL;
  settleListSize = 0;
  rattleList = NULL;
  rattleListSize = 0;
  d_consFailure = NULL;
  d_consFailureSize = 0;

  reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_GPURESIDENT);

  // JM: I can bundle the CompAtom and CudaAtomList pointers from the
  //     patches here and fill the Host-arrays after integration. :]
  // if single-gpu simulation, numPatchesHome is the same as numPatchesGlobal
  numPatchesHome = numPatchesGlobal; 


  int count = 0;
  // Single-GPU case
  if(!mGpuOn){
    // JM NOTE: This works for a single device only, but it's fast if we want to have multiple-PE's sharing it
    if(deviceCUDA->getMasterPe() == CkMyPe()){
      for(int i = 0; i < numPes; i++) {
        atomMapList[i] = AtomMap::ObjectOnPe(i);
        PatchMap* patchMap = PatchMap::ObjectOnPe(i);
        int npatch = patchMap->numPatches();
        for (int j = 0; j < npatch; j++) {
          HomePatch *patch = patchMap->homePatch(j);
          // JM NOTE: This data structure can be preserved through migration steps
          if(patch != NULL) {
            patchList.push_back(patch);
            patchNewTolerance[count++] =
              0.5 * ( simParams->pairlistDist - simParams->cutoff );
            numAtomsHomeAndProxy += patchMap->patch(j)->getNumAtoms();

            patchData->devData[deviceIndex].patches.push_back(patch);
            patchListHomeAndProxy.push_back(patch);
          }
        }
      }
    }
  }else{
    // Multi-device case
    /* The logic here is a bit trickier than the one on the single-GPU case.
       Each GPU will only allocate space for its home patches and any required proxy patches, 
       This is going to eliminate the possibility of using NCCL-based all reduce for communication
       but DMC thinks this is okay...
    */
    if(deviceCUDA->getMasterPe() == CkMyPe()){
      // Haochuan: For multi-GPU cases, we need to find the atom maps from
      // all "non-master PEs" that use the same device as the master PE.
      // 1. Get the current device ID.
      const int currentDevice = deviceCUDA->getDeviceIDforPe(CkMyPe());
      // 2. Iterate over all PEs and find those that have the same device ID as this master PE
      for (int i = 0; i < numPes; ++i) {
        if (deviceCUDA->getDeviceIDforPe(i) == currentDevice) {
          atomMapList.push_back(AtomMap::ObjectOnPe(i));
        }
      }
      for(int i = 0; i < deviceCUDA->getNumPesSharingDevice(); i++){
        PatchMap* pm = PatchMap::ObjectOnPe(deviceCUDA->getPesSharingDevice(i));
        for (int j = 0; j < pm->numPatches(); j++) {
          // Aggregates the patches in a separate data structure for now
          HomePatch *patch = pm->homePatch(j);
          if(patch != NULL) {
            patchData->devData[deviceIndex].patches.push_back(patch);
          }
        }
      }

      // if MGPU is On, we also try to set up peer access
      deviceCUDA->setupDevicePeerAccess();
#ifdef NAMD_NCCL_ALLREDUCE
      deviceCUDA->setNcclUniqueId(patchData->ncclId);
      deviceCUDA->setupNcclComm();
#endif

    }
  }
  PatchMap *pm = PatchMap::Object();
  isPeriodic = (pm->periodic_a() && pm->periodic_b() && pm->periodic_c());

  // XXX TODO decide how the biasing methods will work in the future -
  //    for multiple devices this will be a problem, how to solve it?
  if (simParams->constraintsOn) {
    restraintsKernel = new ComputeRestraintsCUDA(patchList, atomMapList,
        stream, mGpuOn);
  }
  if (simParams->SMDOn) {
   if(deviceCUDA->getMasterPe() == CkMyPe()){
    SMDKernel = new ComputeSMDCUDA(patchList, simParams->SMDk, simParams->SMDk2,
      simParams->SMDVel, make_double3(simParams->SMDDir.x, simParams->SMDDir.y, simParams->SMDDir.z),
      simParams->SMDOutputFreq, simParams->firstTimestep, simParams->SMDFile,
                                   deviceCUDA->getIsMasterDevice(),
      Node::Object()->molecule->numAtoms, nDevices, deviceIndex, mGpuOn);
    // need to set smd atom lists in the mgpu case
    if(mGpuOn)
      {
        SMDKernel->updateAtoms(atomMapList, patchData->devData[deviceIndex].h_localPatches, globalToLocalID);
        ComputeCUDAMgr* cudaMgr = ComputeCUDAMgr::getComputeCUDAMgr();
        SMDKernel->initPeerCOM(cudaMgr->curSMDCOM, stream);
      }
   }
  }
  if (simParams->groupRestraintsOn) {
   if(deviceCUDA->getMasterPe() == CkMyPe()){
     groupRestraintsKernel = new ComputeGroupRestraintsCUDA(simParams->outputEnergies,
                                                           simParams->groupRestraints, mGpuOn, nDevices, deviceIndex);
     if(mGpuOn)
       {
         groupRestraintsKernel->updateAtoms(atomMapList, patchData->devData[deviceIndex].h_localPatches, globalToLocalID);
         groupRestraintsKernel->initPeerCOM(stream);
       }
   }
  }
  if (simParams->mgridforceOn || simParams->gridforceOn ){
    if(deviceCUDA->getMasterPe() == CkMyPe()){
      gridForceKernel = new ComputeGridForceCUDA(patchData->devData[deviceIndex].patches, atomMapList, stream);
    }
  }
  if (Node::Object()->molecule->is_lonepairs_psf) {
    lonepairsKernel = new ComputeLonepairsCUDA();
  }
  if (simParams->consForceOn){
    if(deviceCUDA->getMasterPe() == CkMyPe()){
      consForceKernel = new ComputeConsForceCUDA(patchList, atomMapList,mGpuOn);
    }
  }

}

/* events like ScriptTcl changes to global data require us to rebuild
   some of the data structures used by some of the kernels.  i.e., the
   gridForceKernel needs to change when the grid, or grid related
   data, is changed.

   Technically these may all be in use and updated at different
   intervals, but that is a weird edge case that doesn't justify
   adding a whole other sync path.  If that happens, we'll be doing
   this slightly too often. Such a hypothetical user has already
   bought in to periodically sacrificing performance to radically
   change the system being simulated at run time in several
   different ways on different triggers, so as long as this overhead
   is substantially better than a full restart, it probably doesn't
   matter.
 */

void SequencerCUDA::updateDeviceKernels()
{
  if (simParams->mgridforceOn || simParams->gridforceOn || simParams->consForceOn){
    // clean out the old and bring in the new if we're a master PE
    if(deviceCUDA->getMasterPe() == CkMyPe()){
      if(patchData->updateCounter.fetch_sub(1)>=1)
        {
          if(gridForceKernel!=NULL)
            {
              delete gridForceKernel;
              gridForceKernel = new ComputeGridForceCUDA(patchData->devData[deviceIndex].patches, atomMapList, stream);
              gridForceKernel->updateGriddedAtoms(atomMapList, patchData->devData[deviceIndex].h_localPatches, patchData->devData[deviceIndex].patches, globalToLocalID, mGpuOn);
            }
          if(consForceKernel!=NULL)
            {
              delete consForceKernel;
              consForceKernel = new ComputeConsForceCUDA(patchList, atomMapList,
                                                         mGpuOn);
              consForceKernel->updateConsForceAtoms(atomMapList, patchData->devData[deviceIndex].h_localPatches, globalToLocalID);
            }
        }
    }
  }
}

bool SequencerCUDA::reallocateArrays(int in_numAtomsHome, int in_numAtomsHomeAndProxy)
{
  cudaCheck(cudaSetDevice(deviceID));
  const float OVERALLOC = 1.5f;

  if (in_numAtomsHomeAndProxy <= numAtomsHomeAndProxyAllocated && in_numAtomsHome <= numAtomsHomeAllocated ) {
    return false;
  }

  // Before deallocate the f_saved_nbond_* and f_saved_slow_*,
  // check if they are nullptr and allocate them if they are null
  bool realloc_gpu_saved_force = false;
  if (d_f_saved_nbond_x != nullptr || d_f_saved_slow_x != nullptr) {
    realloc_gpu_saved_force = true;
  }


  deallocateArrays();

  numAtomsHomeAndProxyAllocated = (int) ((float) in_numAtomsHomeAndProxy * OVERALLOC);
  numAtomsHomeAllocated = (int) ((float) in_numAtomsHome * OVERALLOC);

  allocate_host<double>(&f_normal_x, numAtomsHomeAndProxyAllocated);
  allocate_host<double>(&f_normal_y, numAtomsHomeAndProxyAllocated);
  allocate_host<double>(&f_normal_z, numAtomsHomeAndProxyAllocated);
  allocate_host<double>(&f_nbond_x, numAtomsHomeAndProxyAllocated);
  allocate_host<double>(&f_nbond_y, numAtomsHomeAndProxyAllocated);
  allocate_host<double>(&f_nbond_z, numAtomsHomeAndProxyAllocated);
  allocate_host<double>(&f_slow_x, numAtomsHomeAndProxyAllocated);
  allocate_host<double>(&f_slow_y, numAtomsHomeAndProxyAllocated);
  allocate_host<double>(&f_slow_z, numAtomsHomeAndProxyAllocated);
  allocate_host<double>(&pos_x, numAtomsHomeAndProxyAllocated);
  allocate_host<double>(&pos_y, numAtomsHomeAndProxyAllocated);
  allocate_host<double>(&pos_z, numAtomsHomeAndProxyAllocated);
  if (simParams->colvarsOn || simParams->tclForcesOn || (simParams->IMDon && ! (simParams->IMDignore || simParams->IMDignoreForces))){
    allocate_host<double>(&f_global_x, numAtomsHomeAndProxyAllocated);
    allocate_host<double>(&f_global_y, numAtomsHomeAndProxyAllocated);
    allocate_host<double>(&f_global_z, numAtomsHomeAndProxyAllocated);
  }
  allocate_host<float>(&charge, numAtomsHomeAndProxyAllocated);
  allocate_host<int>(&sortOrder, numAtomsHomeAndProxyAllocated);
  allocate_host<int>(&unsortOrder, numAtomsHomeAndProxyAllocated);
 
  allocate_host<double>(&recipMass, numAtomsHomeAllocated);
  allocate_host<double>(&vel_x, numAtomsHomeAllocated);
  allocate_host<double>(&vel_y, numAtomsHomeAllocated);
  allocate_host<double>(&vel_z, numAtomsHomeAllocated);
  allocate_host<char3>(&transform, numAtomsHomeAllocated);
  allocate_host<float>(&mass,   numAtomsHomeAllocated);
  if (simParams->alchOn) {
    allocate_host<int>(&partition, numAtomsHomeAndProxyAllocated);
  }
  allocate_host<float>(&langevinParam, numAtomsHomeAllocated);
  allocate_host<float>(&langScalVelBBK2, numAtomsHomeAllocated);
  allocate_host<float>(&langScalRandBBK2, numAtomsHomeAllocated);

  // array buffers for pseudorandom normal distribution must be even length
  // choose n to be the smallest even number >= numIntegrationAtoms
  // guarantees that n is always > numIntegrationAtoms
  int n = (numAtomsHomeAllocated + 1) & (~1);
  allocate_host<int>(&hydrogenGroupSize, numAtomsHomeAllocated);
  // Haochuan: I have to allocate atomFixed because buildRattleLists will use it regardless of fixedAtomsOn
  allocate_host<int>(&atomFixed,       numAtomsHomeAllocated);
  if (simParams->fixedAtomsOn) {
    allocate_host<int>(&groupFixed,       numAtomsHomeAllocated);
    allocate_host(&fixedPosition_x,      numAtomsHomeAllocated);
    allocate_host(&fixedPosition_y,      numAtomsHomeAllocated);
    allocate_host(&fixedPosition_z,      numAtomsHomeAllocated);
  }
  allocate_host<float>(&rigidBondLength, numAtomsHomeAllocated);


  if (simParams->useDeviceMigration) {
    allocate_host<int>(&idMig, numAtomsHomeAllocated);
    allocate_host<int>(&vdwType, numAtomsHomeAllocated);
  }

  allocate_device<double>(&d_f_raw, 9 * numAtomsHomeAndProxyAllocated); // Total number of force buffers 
  d_f_normal_x = &d_f_raw[numAtomsHomeAndProxyAllocated*0];
  d_f_normal_y = &d_f_raw[numAtomsHomeAndProxyAllocated*1];
  d_f_normal_z = &d_f_raw[numAtomsHomeAndProxyAllocated*2];
  d_f_nbond_x =  &d_f_raw[numAtomsHomeAndProxyAllocated*3];
  d_f_nbond_y =  &d_f_raw[numAtomsHomeAndProxyAllocated*4];
  d_f_nbond_z =  &d_f_raw[numAtomsHomeAndProxyAllocated*5];
  d_f_slow_x =   &d_f_raw[numAtomsHomeAndProxyAllocated*6];
  d_f_slow_y =   &d_f_raw[numAtomsHomeAndProxyAllocated*7];
  d_f_slow_z =   &d_f_raw[numAtomsHomeAndProxyAllocated*8];
  allocate_device<double>(&d_pos_raw, 3 * numAtomsHomeAndProxyAllocated);
  d_pos_x    = &d_pos_raw[numAtomsHomeAndProxyAllocated*0];
  d_pos_y    = &d_pos_raw[numAtomsHomeAndProxyAllocated*1];
  d_pos_z    = &d_pos_raw[numAtomsHomeAndProxyAllocated*2];
  allocate_device<float>(&d_charge, numAtomsHomeAndProxyAllocated);
  if (simParams->colvarsOn || simParams->tclForcesOn || simParams->useCudaGlobal || (simParams->IMDon && ! (simParams->IMDignore || simParams->IMDignoreForces))){
    allocate_device<double>(&d_f_global_x, numAtomsHomeAndProxyAllocated);
    allocate_device<double>(&d_f_global_y, numAtomsHomeAndProxyAllocated);
    allocate_device<double>(&d_f_global_z, numAtomsHomeAndProxyAllocated);
  }
  if (realloc_gpu_saved_force) {
    allocate_device<double>(&d_f_saved_nbond_x, numAtomsHomeAndProxyAllocated);
    allocate_device<double>(&d_f_saved_nbond_y, numAtomsHomeAndProxyAllocated);
    allocate_device<double>(&d_f_saved_nbond_z, numAtomsHomeAndProxyAllocated);
    allocate_device<double>(&d_f_saved_slow_x, numAtomsHomeAndProxyAllocated);
    allocate_device<double>(&d_f_saved_slow_y, numAtomsHomeAndProxyAllocated);
    allocate_device<double>(&d_f_saved_slow_z, numAtomsHomeAndProxyAllocated);
  }
  allocate_device<int>(&d_sortOrder, numAtomsHomeAndProxyAllocated);
  allocate_device<int>(&d_unsortOrder, numAtomsHomeAndProxyAllocated);

  // allocate memory for backup forces in MC barostat
  if (simParams->monteCarloPressureOn) {
    // Total number of backup force and positions buffers 
    allocate_device<double>(&d_f_rawMC, numAtomsHomeAndProxyAllocated*9); 
    allocate_device<double>(&d_pos_rawMC, numAtomsHomeAndProxyAllocated*3); 
    d_f_normalMC_x = &d_f_rawMC[numAtomsHomeAndProxyAllocated*0];
    d_f_normalMC_y = &d_f_rawMC[numAtomsHomeAndProxyAllocated*1];
    d_f_normalMC_z = &d_f_rawMC[numAtomsHomeAndProxyAllocated*2];
    d_f_nbondMC_x =  &d_f_rawMC[numAtomsHomeAndProxyAllocated*3];
    d_f_nbondMC_y =  &d_f_rawMC[numAtomsHomeAndProxyAllocated*4];
    d_f_nbondMC_z =  &d_f_rawMC[numAtomsHomeAndProxyAllocated*5];
    d_f_slowMC_x =   &d_f_rawMC[numAtomsHomeAndProxyAllocated*6];
    d_f_slowMC_y =   &d_f_rawMC[numAtomsHomeAndProxyAllocated*7];
    d_f_slowMC_z =   &d_f_rawMC[numAtomsHomeAndProxyAllocated*8];
    d_posMC_x = &d_pos_rawMC[numAtomsHomeAndProxyAllocated*0];
    d_posMC_y = &d_pos_rawMC[numAtomsHomeAndProxyAllocated*1];
    d_posMC_z = &d_pos_rawMC[numAtomsHomeAndProxyAllocated*2];

    allocate_host<int>(&id, numAtomsHomeAndProxyAllocated);
    allocate_device<int>(&d_id, numAtomsHomeAndProxyAllocated);
    allocate_device<int>(&d_idOrder, numAtomsHomeAndProxyAllocated);
    allocate_device<int>(&d_moleculeAtom, numAtomsHomeAndProxyAllocated);
    // we can use molecule_size + 1, rather than atom size
    allocate_device<int>(&d_moleculeStartIndex, numAtomsHomeAndProxyAllocated);
  }
  
  if (simParams->alchOn) {
    allocate_device<int>(&d_partition, numAtomsHomeAndProxyAllocated);
  }

  allocate_device<double>(&d_posNew_raw, 3 * numAtomsHomeAllocated);
  d_posNew_x = &d_posNew_raw[numAtomsHomeAllocated*0];
  d_posNew_y = &d_posNew_raw[numAtomsHomeAllocated*1];
  d_posNew_z = &d_posNew_raw[numAtomsHomeAllocated*2];
  allocate_device<double>(&d_vel_x, numAtomsHomeAllocated);
  allocate_device<double>(&d_vel_y, numAtomsHomeAllocated);
  allocate_device<double>(&d_vel_z, numAtomsHomeAllocated);
  allocate_device<double>(&d_recipMass, numAtomsHomeAllocated);
  allocate_device<char3>(&d_transform, numAtomsHomeAllocated);
  allocate_device<double>(&d_velNew_x, numAtomsHomeAllocated);
  allocate_device<double>(&d_velNew_y, numAtomsHomeAllocated);
  allocate_device<double>(&d_velNew_z, numAtomsHomeAllocated);
  allocate_device<double>(&d_posSave_x, numAtomsHomeAllocated);
  allocate_device<double>(&d_posSave_y, numAtomsHomeAllocated);
  allocate_device<double>(&d_posSave_z, numAtomsHomeAllocated);
  allocate_device<double>(&d_rcm_x, numAtomsHomeAllocated);
  allocate_device<double>(&d_rcm_y, numAtomsHomeAllocated);
  allocate_device<double>(&d_rcm_z, numAtomsHomeAllocated);
  allocate_device<double>(&d_vcm_x, numAtomsHomeAllocated);
  allocate_device<double>(&d_vcm_y, numAtomsHomeAllocated);
  allocate_device<double>(&d_vcm_z, numAtomsHomeAllocated);

  allocate_device<float>(&d_mass,   numAtomsHomeAllocated);
  allocate_device<float>(&d_langevinParam, numAtomsHomeAllocated);
  allocate_device<float>(&d_langScalVelBBK2, numAtomsHomeAllocated);
  allocate_device<float>(&d_langScalRandBBK2, numAtomsHomeAllocated);
  allocate_device<float>(&d_gaussrand_x, numAtomsHomeAllocated);
  allocate_device<float>(&d_gaussrand_y, numAtomsHomeAllocated);
  allocate_device<float>(&d_gaussrand_z, numAtomsHomeAllocated);
  allocate_device<int>(&d_hydrogenGroupSize, numAtomsHomeAllocated);
  allocate_device<float>(&d_rigidBondLength, numAtomsHomeAllocated);
  // Haochuan: I have to allocate atomFixed because buildRattleLists will use it regardless of fixedAtomsOn
  allocate_device<int>(&d_atomFixed, numAtomsHomeAllocated);
  if (simParams->fixedAtomsOn) {
    allocate_device<int>(&d_groupFixed, numAtomsHomeAllocated);
    allocate_device<double>(&d_fixedPosition_x, numAtomsHomeAllocated);
    allocate_device<double>(&d_fixedPosition_y, numAtomsHomeAllocated);
    allocate_device<double>(&d_fixedPosition_z, numAtomsHomeAllocated);
  }

  if (simParams->useDeviceMigration) {
    allocate_device<int>(&d_idMig, numAtomsHomeAndProxyAllocated);
    allocate_device<int>(&d_vdwType, numAtomsHomeAndProxyAllocated);
    allocate_device<FullAtom>(&d_atomdata_AoS,   numAtomsHomeAllocated);
    allocate_device<int>(&d_migrationGroupSize, numAtomsHomeAllocated);
    allocate_device<int>(&d_migrationGroupIndex, numAtomsHomeAllocated);
    allocate_device<int>(&d_sortIndex, numAtomsHomeAllocated);
  }

  // These arrays will get allocated when total forces of the GPU global calculations are requested
  d_f_saved_nbond_x = nullptr;
  d_f_saved_nbond_y = nullptr;
  d_f_saved_nbond_z = nullptr;
  d_f_saved_slow_x = nullptr;
  d_f_saved_slow_y = nullptr;
  d_f_saved_slow_z = nullptr;

  // Memsets the d_pos arrays in order to reduce them afterwards;
  memset(pos_x, 0, sizeof(double)*numAtomsHomeAndProxyAllocated);
  memset(pos_y, 0, sizeof(double)*numAtomsHomeAndProxyAllocated);
  memset(pos_z, 0, sizeof(double)*numAtomsHomeAndProxyAllocated);
  cudaCheck(cudaMemset(d_pos_x, 0 , sizeof(double)*numAtomsHomeAndProxyAllocated)); 
  cudaCheck(cudaMemset(d_pos_y, 0 , sizeof(double)*numAtomsHomeAndProxyAllocated));
  cudaCheck(cudaMemset(d_pos_z, 0 , sizeof(double)*numAtomsHomeAndProxyAllocated));
  cudaCheck(cudaMemset(d_vel_x, 0 , sizeof(double)*numAtomsHomeAllocated)); 
  cudaCheck(cudaMemset(d_vel_y, 0 , sizeof(double)*numAtomsHomeAllocated));
  cudaCheck(cudaMemset(d_vel_z, 0 , sizeof(double)*numAtomsHomeAllocated));

  cudaCheck(cudaMemset(d_posNew_x, 0 , sizeof(double)*numAtomsHomeAllocated)); 
  cudaCheck(cudaMemset(d_posNew_y, 0 , sizeof(double)*numAtomsHomeAllocated));
  cudaCheck(cudaMemset(d_posNew_z, 0 , sizeof(double)*numAtomsHomeAllocated));
  cudaCheck(cudaMemset(d_velNew_x, 0 , sizeof(double)*numAtomsHomeAllocated)); 
  cudaCheck(cudaMemset(d_velNew_y, 0 , sizeof(double)*numAtomsHomeAllocated));
  cudaCheck(cudaMemset(d_velNew_z, 0 , sizeof(double)*numAtomsHomeAllocated));

  return true;
}

void SequencerCUDA::reallocateMigrationDestination() {
  if (d_migrationDestination != NULL) deallocate_device<int4>(&d_migrationDestination);
  allocate_device<int4>(&d_migrationDestination, numAtomsHomeAndProxyAllocated);
}

void SequencerCUDA::deallocateArrays() {
  if (numAtomsHomeAndProxyAllocated != 0) {
    cudaCheck(cudaSetDevice(deviceID));

    deallocate_host<double>(&f_normal_x);
    deallocate_host<double>(&f_normal_y);
    deallocate_host<double>(&f_normal_z);
    if (simParams->colvarsOn || simParams->tclForcesOn || (simParams->IMDon && ! (simParams->IMDignore || simParams->IMDignoreForces))){
      deallocate_host<double>(&f_global_x);
      deallocate_host<double>(&f_global_y);
      deallocate_host<double>(&f_global_z);
    }
    deallocate_host<double>(&f_nbond_x);
    deallocate_host<double>(&f_nbond_y);
    deallocate_host<double>(&f_nbond_z);
    deallocate_host<double>(&f_slow_x);
    deallocate_host<double>(&f_slow_y);
    deallocate_host<double>(&f_slow_z);
    deallocate_host<double>(&pos_x);
    deallocate_host<double>(&pos_y);
    deallocate_host<double>(&pos_z);
    deallocate_host<float>(&charge);
    deallocate_host<int>(&sortOrder);
    deallocate_host<int>(&unsortOrder);
    deallocate_host<double>(&recipMass);
    deallocate_host<double>(&vel_x);
    deallocate_host<double>(&vel_y);
    deallocate_host<double>(&vel_z);
    deallocate_host<char3>(&transform);
    deallocate_host<float>(&mass);
    if (simParams->alchOn) {
      deallocate_host<int>(&partition);
    }
    deallocate_host<float>(&langevinParam);
    deallocate_host<float>(&langScalVelBBK2);
    deallocate_host<float>(&langScalRandBBK2);

    deallocate_host<int>(&hydrogenGroupSize);
    deallocate_host<int>(&atomFixed);
    if (simParams->fixedAtomsOn) {
      deallocate_host<int>(&groupFixed);
      deallocate_host<double>(&fixedPosition_x);
      deallocate_host<double>(&fixedPosition_y);
      deallocate_host<double>(&fixedPosition_z);
    }

    deallocate_host<float>(&rigidBondLength);

    deallocate_device<double>(&d_f_raw);
    deallocate_device<double>(&d_pos_raw);
    deallocate_device<float>(&d_charge);
    deallocate_device<int>(&d_sortOrder);
    deallocate_device<int>(&d_unsortOrder);
    if (simParams->alchOn) {
      deallocate_device<int>(&d_partition);
    }

    deallocate_device<double>(&d_posNew_raw);
    
    if (simParams->monteCarloPressureOn) {
      deallocate_device<double>(&d_f_rawMC);
      deallocate_device<double>(&d_pos_rawMC);

      deallocate_host<int>(&id);
      deallocate_device<int>(&d_id);
      deallocate_device<int>(&d_idOrder);
      deallocate_device<int>(&d_moleculeAtom);
      deallocate_device<int>(&d_moleculeStartIndex);
    }

    if (simParams->useDeviceMigration) {
      deallocate_host<int>(&idMig);
      deallocate_host<int>(&vdwType);
      deallocate_device<int>(&d_idMig);
      deallocate_device<int>(&d_vdwType);
      deallocate_device<FullAtom>(&d_atomdata_AoS);
      deallocate_device<int>(&d_migrationGroupSize);
      deallocate_device<int>(&d_migrationGroupIndex);
      deallocate_device<int>(&d_sortIndex);
    }
    if (simParams->colvarsOn || simParams->tclForcesOn || simParams->useCudaGlobal || (simParams->IMDon && ! (simParams->IMDignore || simParams->IMDignoreForces))){
      deallocate_device<double>(&d_f_global_x);
      deallocate_device<double>(&d_f_global_y);
      deallocate_device<double>(&d_f_global_z);
    }
    deallocate_device<double>(&d_vel_x);
    deallocate_device<double>(&d_vel_y);
    deallocate_device<double>(&d_vel_z);
    deallocate_device<double>(&d_recipMass);
    deallocate_device<char3>(&d_transform);
    deallocate_device<double>(&d_velNew_x);
    deallocate_device<double>(&d_velNew_y);
    deallocate_device<double>(&d_velNew_z);
    deallocate_device<double>(&d_posSave_x);
    deallocate_device<double>(&d_posSave_y);
    deallocate_device<double>(&d_posSave_z);
    deallocate_device<double>(&d_rcm_x);
    deallocate_device<double>(&d_rcm_y);
    deallocate_device<double>(&d_rcm_z);
    deallocate_device<double>(&d_vcm_x);
    deallocate_device<double>(&d_vcm_y);
    deallocate_device<double>(&d_vcm_z);
    deallocate_device<float>(&d_mass);
    deallocate_device<float>(&d_langevinParam);
    deallocate_device<float>(&d_langScalVelBBK2);
    deallocate_device<float>(&d_langScalRandBBK2);
    deallocate_device<float>(&d_gaussrand_x);
    deallocate_device<float>(&d_gaussrand_y);
    deallocate_device<float>(&d_gaussrand_z);
    deallocate_device<int>(&d_hydrogenGroupSize);
    deallocate_device<float>(&d_rigidBondLength);
    deallocate_device<int>(&d_atomFixed);
    if (simParams->fixedAtomsOn) {
      deallocate_device<int>(&d_groupFixed);
      deallocate_device<double>(&d_fixedPosition_x);
      deallocate_device<double>(&d_fixedPosition_y);
      deallocate_device<double>(&d_fixedPosition_z);
    }
    deallocate_device<double>(&d_f_saved_nbond_x);
    deallocate_device<double>(&d_f_saved_nbond_y);
    deallocate_device<double>(&d_f_saved_nbond_z);
    deallocate_device<double>(&d_f_saved_slow_x);
    deallocate_device<double>(&d_f_saved_slow_y);
    deallocate_device<double>(&d_f_saved_slow_z);
  }
}

void SequencerCUDA::deallocateStaticArrays() {
  cudaCheck(cudaSetDevice(deviceID));

  deallocate_host<cudaTensor>(&extVirial);
  deallocate_host<double3>(&extForce);
  deallocate_host<double>(&extEnergy);
    deallocate_host<unsigned int>(&h_marginViolations);
  deallocate_host<unsigned int>(&h_periodicCellSmall);

  // XXX TODO: Deallocate the additional arrays we added for shmem version
  deallocate_host<double3>(&awayDists);
  deallocate_host<double3>(&patchMin);
  deallocate_host<double3>(&patchMax);
  deallocate_host<CudaAtom*>(&cudaAtomLists);
  deallocate_host<double3>(&patchCenter);
  deallocate_host<int>(&globalToLocalID);
  deallocate_host<int>(&patchToDeviceMap);
  deallocate_host<Lattice>(&pairlist_lattices);
  deallocate_host<double>(&patchMaxAtomMovement);
  deallocate_host<double>(&patchNewTolerance);
  deallocate_host<CudaMInfo>(&mInfo);
  deallocate_host<bool*>(&h_patchRecordHasForces);

  deallocate_host<cudaTensor>(&lpVirialNormal);
  deallocate_host<cudaTensor>(&lpVirialNbond);
  deallocate_host<cudaTensor>(&lpVirialSlow);

  deallocate_device<double3>(&d_awayDists);
  deallocate_device<double3>(&d_patchMin);
  deallocate_device<double3>(&d_patchMax);
  deallocate_device<int>(&d_globalToLocalID);
  deallocate_device<int>(&d_patchToDeviceMap);
  deallocate_device<int>(&d_sortOrder);
  deallocate_device<int>(&d_unsortOrder);
  deallocate_device<double3>(&d_patchCenter);
  deallocate_device<Lattice>(&d_lattices);
  deallocate_device<Lattice>(&d_pairlist_lattices);
  deallocate_device<double>(&d_patchMaxAtomMovement);
  deallocate_device<double>(&d_patchNewTolerance);
  deallocate_device<CudaMInfo>(&d_mInfo);

  deallocate_device<int>(&d_killme);
  deallocate_device<char>(&d_barrierFlag);
  deallocate_device<unsigned int>(&d_tbcatomic);
  deallocate_device<BigReal>(&d_kineticEnergy);
  deallocate_device<BigReal>(&d_intKineticEnergy);
  deallocate_device<BigReal>(&d_momentum_x);
  deallocate_device<BigReal>(&d_momentum_y);
  deallocate_device<BigReal>(&d_momentum_z);
  deallocate_device<BigReal>(&d_angularMomentum_x);
  deallocate_device<BigReal>(&d_angularMomentum_y);
  deallocate_device<BigReal>(&d_angularMomentum_z);
  deallocate_device<cudaTensor>(&d_virial);
  deallocate_device<cudaTensor>(&d_intVirialNormal);
  deallocate_device<cudaTensor>(&d_intVirialNbond);
  deallocate_device<cudaTensor>(&d_intVirialSlow);
  deallocate_device<cudaTensor>(&d_lpVirialNormal);
  deallocate_device<cudaTensor>(&d_lpVirialNbond);
  deallocate_device<cudaTensor>(&d_lpVirialSlow);
  deallocate_device<cudaTensor>(&d_rigidVirial);
  deallocate_device<cudaTensor>(&d_extVirial);
  deallocate_device<double3>(&d_extForce);
  deallocate_device<double>(&d_extEnergy);
  deallocate_device<SettleParameters>(&sp);
  deallocate_device<unsigned int>(&deviceQueue);
  deallocate_device<double*>(&d_peer_pos_x);
  deallocate_device<double*>(&d_peer_pos_y);
  deallocate_device<double*>(&d_peer_pos_z);
  deallocate_device<float*>(&d_peer_charge);
  deallocate_device<int*>(&d_peer_partition);
  deallocate_device<double*>(&d_peer_vel_x);
  deallocate_device<double*>(&d_peer_vel_y);
  deallocate_device<double*>(&d_peer_vel_z);
  deallocate_device<double*>(&d_peer_fb_x);
  deallocate_device<double*>(&d_peer_fb_y);
  deallocate_device<double*>(&d_peer_fb_z);
  deallocate_device<double*>(&d_peer_fn_x);
  deallocate_device<double*>(&d_peer_fn_y);
  deallocate_device<double*>(&d_peer_fn_z);
  deallocate_device<double*>(&d_peer_fs_x);
  deallocate_device<double*>(&d_peer_fs_y);
  deallocate_device<double*>(&d_peer_fs_z);

  deallocate_device<bool*>(&d_patchRecordHasForces);

  deallocate_device(&d_fixVirialNormal);
  deallocate_device(&d_fixVirialNbond);
  deallocate_device(&d_fixVirialSlow);
  deallocate_device(&d_fixForceNormal);
  deallocate_device(&d_fixForceNbond);
  deallocate_device(&d_fixForceSlow);

  if (simParams->useDeviceMigration) {
    deallocate_device<FullAtom>(&d_atomdata_AoS_in);
    deallocate_device<int>(&d_sortSoluteIndex);
    if (d_migrationDestination != NULL) deallocate_device<int4>(&d_migrationDestination);
  }

  deallocate_device<PatchDataSOA>(&d_HostPatchDataSOA);
}

void SequencerCUDA::copyMigrationInfo(HomePatch *p, int patchIndex){
  CudaMInfo &m = mInfo[patchIndex];
  if (!p->patchMapRead) p->readPatchMap();
  for(int x = 0; x < 3; x++){
    for(int y = 0; y < 3; y++){
      for(int z = 0; z < 3; z++){
        // copies migration info over
        MigrationInfo *hm = p->mInfo[x][y][z];
        if(hm != NULL) m.destPatchID[x][y][z] = hm->destPatchID;
        else m.destPatchID[x][y][z] = -1; // let's flag this as -1 for now
      }
    }
  }
  if (simParams->useDeviceMigration) {
    m.destPatchID[1][1][1] = p->getPatchID();
  }
}

void SequencerCUDA::assembleOrderedPatchList(){
  // Assembles the patches on each Pe sharing a device into a device-ordered list
  patchList.clear();
  
  // Handle our own patches
  for (int i = 0; i < patchData->devData[deviceIndex].patches.size(); i++) {
    HomePatch *p = patchData->devData[deviceIndex].patches[i];
    patchList.push_back(p);
  }


  // Do we really need this?
#if 1
  patchListHomeAndProxy.clear();
  // Set up list of device patches. We need the home patches for everyone
  std::vector<CudaLocalRecord>& localPatches = patchData->devData[deviceIndex].h_localPatches;
  for (int i = 0; i < numPatchesHomeAndProxy; i++) {
    const int patchID = localPatches[i].patchID;


    for(int d = 0; d < CkNumPes(); d++){
      PatchMap* pm = PatchMap::ObjectOnPe(d);
      HomePatch *patch = pm->homePatch(patchID);
      if(patch != NULL) {
        patchListHomeAndProxy.push_back(patch);
      }
    }
  }

#endif
}

void SequencerCUDA::copyAoSDataToHost() {
  CProxy_PatchData cpdata(CkpvAccess(BOCclass_group).patchData);
  patchData = cpdata.ckLocalBranch();

  std::vector<HomePatch*>& integrationPatches = patchData->devData[deviceIndex].patches;
  std::vector<CudaLocalRecord>& localPatches = patchData->devData[deviceIndex].h_localPatches;

  CUDAMigrationKernel->update_AoS(
    numPatchesHome,
    patchData->devData[deviceIndex].d_localPatches,
    (FullAtom*) d_atomdata_AoS,
    d_vel_x, d_vel_y, d_vel_z,
    d_pos_x, d_pos_y, d_pos_z,
    stream
  );

  for (int i = 0; i < integrationPatches.size(); i++) {
    const int numAtoms = localPatches[i].numAtoms;
    const int offset = localPatches[i].bufferOffset;
    HomePatch *patch = integrationPatches[i];
    patch->updateAtomCount(numAtoms, false);
    patch->updateAtomBuffers();
    FullAtomList& h_atomdata = patch->getAtomList();
    copy_DtoH<FullAtom>(d_atomdata_AoS + offset, (FullAtom*)h_atomdata.begin(), numAtoms, stream);
  }
  cudaCheck(cudaStreamSynchronize(stream));
}


void SequencerCUDA::migrationLocalInit() {
  CUDAMigrationKernel->computeMigrationGroupIndex(
    numPatchesHome,
    patchData->devData[deviceIndex].d_localPatches,
    d_migrationGroupSize,
    d_migrationGroupIndex,
    stream
  );
  
  CUDAMigrationKernel->update_AoS(
    numPatchesHome,
    patchData->devData[deviceIndex].d_localPatches,
    (FullAtom*) d_atomdata_AoS,
    d_vel_x, d_vel_y, d_vel_z,
    d_pos_x, d_pos_y, d_pos_z,
    stream
  );

  CUDAMigrationKernel->computeMigrationDestination(
    numPatchesHome,
    patchData->devData[deviceIndex].d_localPatches,
    myLattice,
    d_mInfo,
    d_patchToDeviceMap,
    d_globalToLocalID,
    d_patchMin,
    d_patchMax,
    d_hydrogenGroupSize,
    d_migrationGroupSize,
    d_migrationGroupIndex,
    d_pos_x, d_pos_y, d_pos_z,
    d_migrationDestination,
    stream
  );

  CUDAMigrationKernel->performLocalMigration(
    numPatchesHome,
    patchData->devData[deviceIndex].d_localPatches,
    (FullAtom*) d_atomdata_AoS,
    (FullAtom*) d_atomdata_AoS_in,
    d_migrationDestination,
    stream
  );

  cudaCheck(cudaStreamSynchronize(stream));
}

void SequencerCUDA::migrationPerform() {
  CUDAMigrationKernel->performMigration(
    numPatchesHome,
    patchData->devData[deviceIndex].d_localPatches,
    d_peer_record,
    (FullAtom*) d_atomdata_AoS,
    d_peer_atomdata,
    d_migrationGroupSize,
    d_migrationGroupIndex,
    d_migrationDestination,
    stream
  );
  cudaCheck(cudaStreamSynchronize(stream));
}


void SequencerCUDA::migrationUpdateAtomCounts() {
  CProxy_PatchData cpdata(CkpvAccess(BOCclass_group).patchData);
  patchData = cpdata.ckLocalBranch();

  CUDAMigrationKernel->updateLocalRecords(
    numPatchesHome,
    patchData->devData[deviceIndex].d_localPatches,
    d_peer_record,
    patchData->devData[deviceIndex].d_peerPatches,
    stream
  );

  cudaCheck(cudaStreamSynchronize(stream));
}

void SequencerCUDA::migrationUpdateAtomOffsets() {
  CProxy_PatchData cpdata(CkpvAccess(BOCclass_group).patchData);
  patchData = cpdata.ckLocalBranch();
  
  CUDAMigrationKernel->updateLocalRecordsOffset(
    numPatchesHomeAndProxy,
    patchData->devData[deviceIndex].d_localPatches,
    stream
  );

  cudaCheck(cudaStreamSynchronize(stream));
}

void SequencerCUDA::migrationUpdateRemoteOffsets() {
  CProxy_PatchData cpdata(CkpvAccess(BOCclass_group).patchData);
  patchData = cpdata.ckLocalBranch();

  CUDAMigrationKernel->updatePeerRecords(
    numPatchesHomeAndProxy,
    patchData->devData[deviceIndex].d_localPatches,
    d_peer_record,
    patchData->devData[deviceIndex].d_peerPatches,
    stream
  );

  cudaCheck(cudaStreamSynchronize(stream));
}

void SequencerCUDA::migrationUpdateProxyDestination() {
  if (mGpuOn) {
    CProxy_PatchData cpdata(CkpvAccess(BOCclass_group).patchData);
    patchData = cpdata.ckLocalBranch();

    // This is implemented as a put instead of a get to avoid the need
    // for a node synchronization.
    CUDAMigrationKernel->copyMigrationDestinationToProxies(
      deviceIndex, 
      numPatchesHome,
      numPatchesHomeAndProxy,
      patchData->devData[deviceIndex].d_localPatches,
      patchData->devData[deviceIndex].d_peerPatches,
      d_peer_migrationDestination,
      stream 
    );
  }
}

void SequencerCUDA::copyPatchDataToHost() {
  CProxy_PatchData cpdata(CkpvAccess(BOCclass_group).patchData);
  patchData = cpdata.ckLocalBranch();
  std::vector<HomePatch*>& integrationPatches = patchData->devData[deviceIndex].patches;

  std::vector<CudaLocalRecord>& localPatches = patchData->devData[deviceIndex].h_localPatches;
  const int numPatchesHomeAndProxy = patchData->devData[deviceIndex].numPatchesHomeAndProxy;

  copy_DtoH<CudaLocalRecord>(patchData->devData[deviceIndex].d_localPatches, localPatches.data(), numPatchesHomeAndProxy, stream);
  cudaCheck(cudaStreamSynchronize(stream));
  

  // Update Atom Counts
  for (int i = 0; i < numPatchesHome; i++) {
    HomePatch* hp = integrationPatches[i];
    hp->updateAtomCount(localPatches[i].numAtoms, false);
  }
  cudaCheck(cudaStreamSynchronize(stream));
}

// This code path is used only by device migration
void SequencerCUDA::copyAtomDataToDeviceAoS() {
  CProxy_PatchData cpdata(CkpvAccess(BOCclass_group).patchData);
  patchData = cpdata.ckLocalBranch();

  std::vector<CudaLocalRecord>& localPatches = patchData->devData[deviceIndex].h_localPatches;
  const int numPatchesHomeAndProxy = patchData->devData[deviceIndex].numPatchesHomeAndProxy;
  std::vector<HomePatch*>& integrationPatches = patchData->devData[deviceIndex].patches;


  for (int i = 0; i < integrationPatches.size(); i++) {
    const int numAtoms = localPatches[i].numAtoms;
    if (numAtoms > MigrationCUDAKernel::kMaxAtomsPerPatch) {
      iout << iERROR << "The number of atoms in patch " << i << " is "
           << numAtoms << ", greater than the limit for GPU atom migration ("
           << MigrationCUDAKernel::kMaxAtomsPerPatch << ").\n" << endi;
      NAMD_bug("NAMD has stopped simulating due to the error above, "
               "but you could disable GPUAtomMigration and try again.\n");
    }
    const int offset = localPatches[i].bufferOffset;
    HomePatch *patch = integrationPatches[i];
    FullAtomList& h_atomdata = patch->getAtomList();
    copy_HtoD<FullAtom>((FullAtom*)h_atomdata.begin(), d_atomdata_AoS_in + ((int64_t) i) * MigrationCUDAKernel::kMaxAtomsPerPatch, numAtoms, stream);
  }
  cudaCheck(cudaStreamSynchronize(stream));
}

/*
 * Aggregates and copys various data from the host to device
 *
 * Some data is only copied for home patches, while other data is copied for
 * home and proxy patches
 *
 */
void SequencerCUDA::copyAtomDataToDevice(bool copyForces, int maxForceNumber) {

 AGGREGATE_HOME_ATOMS_TO_DEVICE(recipMass, double, stream);
  if(copyForces){
    switch (maxForceNumber) {
      case 2:
        AGGREGATE_HOME_AND_PROXY_ATOMS_TO_DEVICE(f_slow_x, double, stream);
        AGGREGATE_HOME_AND_PROXY_ATOMS_TO_DEVICE(f_slow_y, double, stream);
        AGGREGATE_HOME_AND_PROXY_ATOMS_TO_DEVICE(f_slow_z, double, stream);
      case 1:
        AGGREGATE_HOME_AND_PROXY_ATOMS_TO_DEVICE(f_nbond_x, double, stream);
        AGGREGATE_HOME_AND_PROXY_ATOMS_TO_DEVICE(f_nbond_y, double, stream);
        AGGREGATE_HOME_AND_PROXY_ATOMS_TO_DEVICE(f_nbond_z, double, stream);
      case 0:
        AGGREGATE_HOME_AND_PROXY_ATOMS_TO_DEVICE(f_normal_x, double, stream);
        AGGREGATE_HOME_AND_PROXY_ATOMS_TO_DEVICE(f_normal_y, double, stream);
        AGGREGATE_HOME_AND_PROXY_ATOMS_TO_DEVICE(f_normal_z, double, stream);
    }
  }

  AGGREGATE_HOME_ATOMS_TO_DEVICE(vel_x, double, stream);
  AGGREGATE_HOME_ATOMS_TO_DEVICE(vel_y, double, stream);
  AGGREGATE_HOME_ATOMS_TO_DEVICE(vel_z, double, stream);
  AGGREGATE_HOME_ATOMS_TO_DEVICE(pos_x, double, stream);
  AGGREGATE_HOME_ATOMS_TO_DEVICE(pos_y, double, stream);
  AGGREGATE_HOME_ATOMS_TO_DEVICE(pos_z, double, stream);
  AGGREGATE_HOME_ATOMS_TO_DEVICE(mass, float, stream);
  AGGREGATE_HOME_AND_PROXY_ATOMS_TO_DEVICE(charge, float, stream);
  if (simParams->alchOn) {
    AGGREGATE_HOME_AND_PROXY_ATOMS_TO_DEVICE(partition, int, stream);
  }
  
  if (simParams->langevinOn) {
    AGGREGATE_HOME_ATOMS_TO_DEVICE(langevinParam, float, stream);
    AGGREGATE_HOME_ATOMS_TO_DEVICE(langScalVelBBK2, float, stream);
    AGGREGATE_HOME_ATOMS_TO_DEVICE(langScalRandBBK2, float, stream);
  }

  AGGREGATE_HOME_ATOMS_TO_DEVICE(hydrogenGroupSize, int, stream);
  AGGREGATE_HOME_ATOMS_TO_DEVICE(atomFixed, int, stream);
  if (simParams->fixedAtomsOn) {
    AGGREGATE_HOME_ATOMS_TO_DEVICE(groupFixed, int, stream);
    AGGREGATE_HOME_ATOMS_TO_DEVICE(fixedPosition_x, double, stream);
    AGGREGATE_HOME_ATOMS_TO_DEVICE(fixedPosition_y, double, stream);
    AGGREGATE_HOME_ATOMS_TO_DEVICE(fixedPosition_z, double, stream);
  }
  AGGREGATE_HOME_AND_PROXY_ATOMS_TO_DEVICE(sortOrder, int, stream);
  AGGREGATE_HOME_AND_PROXY_ATOMS_TO_DEVICE(unsortOrder, int, stream);
  AGGREGATE_HOME_ATOMS_TO_DEVICE(rigidBondLength, float, stream);

  if (simParams->monteCarloPressureOn) {
    AGGREGATE_HOME_ATOMS_TO_DEVICE(id, int, stream);
    //set up initial mapping for global index to local array index
    CUDASequencerKernel->SetAtomIndexOrder(d_id, d_idOrder, numAtomsHome, stream);
  }
}


void SequencerCUDA::migrationLocalPost(int startup) {
  CProxy_PatchData cpdata(CkpvAccess(BOCclass_group).patchData);
  patchData = cpdata.ckLocalBranch();

  if (simParams->useDeviceMigration) {
    if (!startup) {
      CUDAMigrationKernel->transformMigratedPositions(
        numPatchesHome,
        patchData->devData[deviceIndex].d_localPatches,
        d_patchCenter,
        (FullAtom*) d_atomdata_AoS_in,
        myLattice,
        stream
      );
    }

    // sort solvent/solute data
    CUDAMigrationKernel->sortSolventAtoms(
      numPatchesHome,
      patchData->devData[deviceIndex].d_localPatches,
      (FullAtom*) d_atomdata_AoS_in,
      (FullAtom*) d_atomdata_AoS,
      d_sortSoluteIndex,
      stream
    );

    double dt = 1.0;
    double kbT = 1.0;
    double tempFactor = 1.0;
    if (simParams->langevinOn) {
      dt = simParams->dt *  0.001;  // convert timestep to ps
      kbT = BOLTZMANN * simParams->langevinTemp;
      int lesReduceTemp = (simParams->lesOn && simParams->lesReduceTemp);
      tempFactor = (lesReduceTemp ? 1. / simParams->lesFactor : 1);
    }
    CUDAMigrationKernel->copy_AoS_to_SoA(
      numPatchesHome, simParams->alchOn,
      simParams->langevinOn, dt, kbT, tempFactor,
      patchData->devData[deviceIndex].d_localPatches,
      (FullAtom*) d_atomdata_AoS,
      d_recipMass,
      d_vel_x, d_vel_y, d_vel_z,
      d_pos_x, d_pos_y, d_pos_z,
      d_mass, d_charge,
      d_idMig, d_vdwType,
      d_hydrogenGroupSize, d_migrationGroupSize,
      d_atomFixed,
      d_rigidBondLength,
      d_transform,
      d_partition,
      d_langevinParam,
      d_langScalVelBBK2,
      d_langScalRandBBK2,
      stream
    );
  }

  // Other migration post processing steps
  if (simParams->useDeviceMigration) {
    if (simParams->monteCarloPressureOn) {
      CUDASequencerKernel->SetAtomIndexOrder(d_idMig, d_idOrder, numAtomsHome, stream);
    }
  }

  // JM: Saving position to these doubles for pairListCheck
  copy_DtoD<double>(d_pos_x, d_posSave_x, numAtomsHome, stream);
  copy_DtoD<double>(d_pos_y, d_posSave_y, numAtomsHome, stream);
  copy_DtoD<double>(d_pos_z, d_posSave_z, numAtomsHome, stream);

  // JM NOTE: We need to save the lattice at the beggining of the cycle
  //          in order to use it in SequencerCUDAKernel::pairlistCheck();
  myLatticeOld = myLattice;
  
  // JM NOTE: Recalculates the centers of mass since we have new positions
  CUDASequencerKernel->centerOfMass(
      d_pos_x, d_pos_y, d_pos_z, 
      d_rcm_x, d_rcm_y, d_rcm_z,
      d_mass, d_hydrogenGroupSize, numAtomsHome, stream);
  CUDASequencerKernel->centerOfMass(
      d_vel_x, d_vel_y, d_vel_z, 
      d_vcm_x, d_vcm_y, d_vcm_z,
      d_mass, d_hydrogenGroupSize, numAtomsHome, stream);

  cudaCheck(cudaStreamSynchronize(stream));
}

void SequencerCUDA::migrationUpdateAdvancedFeatures(const int startup) {
  if(simParams->eFieldOn || simParams->SMDOn || simParams->groupRestraintsOn ||
    simParams->monteCarloPressureOn || simParams->mgridforceOn || simParams->gridforceOn || simParams->consForceOn ||
    simParams->colvarsOn ||
    simParams->useCudaGlobal ||
    simParams->tclForcesOn){

    // Handcopies the transform field in a char* SOA
    // JM NOTE: We're copying ints into char because "transform" is an int
    //          field in PatchDataSOA but a signed char in FullAtom
    size_t offset = 0;
    for (int i = 0; i < numPatchesHome; i++) {
      PatchDataSOA& current = patchList[i]->patchDataSOA;
      const int numPatchAtoms = current.numAtoms;
      // memcpy(fieldName + offset, current.fieldName, numPatchAtoms*sizeof(type));
      for(int j = 0; j < numPatchAtoms; j++){
        transform[offset + j].x = current.transform_i[j];
        transform[offset + j].y = current.transform_j[j];
        transform[offset + j].z = current.transform_k[j];
      }
      offset += numPatchAtoms;
    }
    copy_HtoD<char3>(transform, d_transform, numAtomsHome, stream);
  }

  if (!startup) {
    if (Node::Object()->molecule->is_lonepairs_psf) {
      lonepairsKernel->updateAtoms(patchList, atomMapList, patchData->devData[deviceIndex].h_localPatches, globalToLocalID, stream);
    }
    if(simParams->constraintsOn) {
      restraintsKernel->updateRestrainedAtoms(atomMapList, patchData->devData[deviceIndex].h_localPatches, globalToLocalID);
    }
    if(simParams->SMDOn) {
      SMDKernel->updateAtoms(atomMapList, patchData->devData[deviceIndex].h_localPatches, globalToLocalID);
    }
    if(simParams->groupRestraintsOn) {
      groupRestraintsKernel->updateAtoms(atomMapList, patchData->devData[deviceIndex].h_localPatches, globalToLocalID);
    }
    if(simParams->mgridforceOn || simParams->gridforceOn){

      gridForceKernel->updateGriddedAtoms(atomMapList, patchData->devData[deviceIndex].h_localPatches, patchData->devData[deviceIndex].patches, globalToLocalID, mGpuOn);
    }
    if(simParams->consForceOn) {
      consForceKernel->updateConsForceAtoms(atomMapList, patchData->devData[deviceIndex].h_localPatches, globalToLocalID);
    }

  }
}

void SequencerCUDA::migrationUpdateDestination() {
  CUDAMigrationKernel->updateMigrationDestination(
    numAtomsHomePrev,
    d_migrationDestination,
    d_peer_sortSoluteIndex,
    stream
  );
}

bool SequencerCUDA::copyPatchData(
  const bool copyIn, 
  const bool startup
) {
  bool reallocated = false;
  if (copyIn) {
    CProxy_PatchData cpdata(CkpvAccess(BOCclass_group).patchData);
    patchData = cpdata.ckLocalBranch();

    std::vector<CudaLocalRecord>& localPatches = patchData->devData[deviceIndex].h_localPatches;

    std::vector<CudaPeerRecord>& peerPatches = patchData->devData[deviceIndex].h_peerPatches;
    std::vector<HomePatch*>& homePatches = patchData->devData[deviceIndex].patches;

    if (startup) {
      // numPatchesHomeAndProxy is set when the patch data is constructed
      numPatchesHomeAndProxy = patchData->devData[deviceIndex].numPatchesHomeAndProxy;
      numPatchesHome = homePatches.size();
      patchData->devData[deviceIndex].numPatchesHome = numPatchesHome;

      if (simParams->useDeviceMigration) {
        // Padded data structures which will not be reallocated
        allocate_device<FullAtom>(&d_atomdata_AoS_in, ((int64_t) numPatchesHome) * MigrationCUDAKernel::kMaxAtomsPerPatch);
        allocate_device<int>(&d_sortSoluteIndex, numPatchesHome * MigrationCUDAKernel::kMaxAtomsPerPatch);
        d_migrationDestination = NULL;
      }
#if defined(NAMD_HIP)
      hipExtMallocWithFlags((void**)&patchData->devData[deviceIndex].d_localPatches, 
                            sizeof(CudaLocalRecord)*numPatchesHomeAndProxy, 
                            hipDeviceMallocFinegrained);
      hipExtMallocWithFlags((void**)&patchData->devData[deviceIndex].d_peerPatches, 
                                    sizeof(CudaLocalRecord)*peerPatches.size(), 
                                    hipDeviceMallocFinegrained);
#else
      allocate_device<CudaLocalRecord>(&patchData->devData[deviceIndex].d_localPatches, numPatchesHomeAndProxy);
      allocate_device<CudaPeerRecord>(&patchData->devData[deviceIndex].d_peerPatches, peerPatches.size());
#endif
      if (simParams->useDeviceMigration) {
        CUDAMigrationKernel->allocateScratch(numPatchesHomeAndProxy);
      }

      copy_HtoD<CudaLocalRecord>(localPatches.data(), patchData->devData[deviceIndex].d_localPatches, 
                                 numPatchesHomeAndProxy, stream);
      copy_HtoD<CudaPeerRecord>(peerPatches.data(), patchData->devData[deviceIndex].d_peerPatches, 
                                  peerPatches.size(), stream);
      if(true || mGpuOn) {
        this->assembleOrderedPatchList();
      }
      this->copySettleParameter();

      for (int i = 0; i < numPatchesHome; i++) {
        HomePatch *patch = homePatches[i];
        this->copyMigrationInfo(patch, i);
        patchNewTolerance[i] = 0.5 * ( simParams->pairlistDist - simParams->cutoff);

        globalToLocalID[patch->getPatchID()] = i;
        patchToDeviceMap[patch->getPatchID()] = deviceIndex;
      }
      copy_HtoD<double>(patchNewTolerance, d_patchNewTolerance, numPatchesHome, stream);
      copy_HtoD<CudaMInfo>(mInfo, d_mInfo, numPatchesHome, stream);

      // Need the globalToLocalID and patchToDeviceMap data structures to be system wide for migration
      // They are also used in tuple migration, so we add them to patchData, so they can be easily
      // accessed elsewhere
      for (int i = 0; i < deviceCUDA->getNumDevice(); i++) {
        if (i == deviceIndex) continue;
        std::vector<HomePatch*>& otherPatches = patchData->devData[i].patches;
        for (int j = 0; j < otherPatches.size(); j++) {
          HomePatch *patch = otherPatches[j];
          globalToLocalID[patch->getPatchID()] = j;
          patchToDeviceMap[patch->getPatchID()] = i;
        }
      }
      copy_HtoD<int>(globalToLocalID, d_globalToLocalID, numPatchesGlobal, stream);
      copy_HtoD<int>(patchToDeviceMap, d_patchToDeviceMap, numPatchesGlobal, stream);
      patchData->devData[deviceIndex].d_globalToLocalID = d_globalToLocalID;
      patchData->devData[deviceIndex].d_patchToDeviceMap = d_patchToDeviceMap;

      // Allocate more data
      allocate_device<PatchDataSOA>(&d_HostPatchDataSOA, numPatchesHome);
    }

    for (int i = 0; i < numPatchesHomeAndProxy; i++) {
      HomePatch *patch = patchListHomeAndProxy[i];
      awayDists[i].x = patch->aAwayDist;
      awayDists[i].y = patch->bAwayDist;
      awayDists[i].z = patch->cAwayDist;
      COPY_CUDAVECTOR(patch->center,   patchCenter[i]);
      COPY_CUDAVECTOR(patch->getMin(), patchMin[i]);
      COPY_CUDAVECTOR(patch->getMax(), patchMax[i]);
    }
    
    copy_HtoD<double3>(awayDists, d_awayDists, numPatchesHomeAndProxy, stream);
    copy_HtoD<double3>(patchMin, d_patchMin, numPatchesHomeAndProxy, stream);
    copy_HtoD<double3>(patchMax, d_patchMax, numPatchesHomeAndProxy, stream);
    copy_HtoD<double3>(patchCenter, d_patchCenter, numPatchesHomeAndProxy, stream);

    const int totalAtomCount = localPatches[numPatchesHomeAndProxy-1].bufferOffset +
                               localPatches[numPatchesHomeAndProxy-1].numAtoms;

    const int homeAtomCount = localPatches[numPatchesHome-1].bufferOffset +
                              localPatches[numPatchesHome-1].numAtoms;

    reallocated = reallocateArrays(homeAtomCount, totalAtomCount);
    

    numAtomsHomePrev = numAtomsHome;
    numAtomsHomeAndProxy = totalAtomCount;
    numAtomsHome = homeAtomCount;

    patchData->devData[deviceIndex].numAtomsHome = numAtomsHome;
    
    if (!startup) {
      copy_HtoD<CudaLocalRecord>(localPatches.data(), patchData->devData[deviceIndex].d_localPatches, 
                                 numPatchesHomeAndProxy, stream);
      copy_HtoD<CudaPeerRecord>(peerPatches.data(), patchData->devData[deviceIndex].d_peerPatches, 
                                  peerPatches.size(), stream);
    }
    if (startup) {
      if (simParams->monteCarloPressureOn) {
        //Only at startup, copy the molecule's index info to GPU
        Molecule *molecule = Node::Object()->molecule;
        copy_HtoD<int>(molecule->moleculeAtom, d_moleculeAtom, numAtomsHome, stream);
        copy_HtoD<int>(molecule->moleculeStartIndex, d_moleculeStartIndex, molecule->numMolecules + 1, stream);
      }
    }
  }
  return reallocated;
}

void SequencerCUDA::copyDataToPeers(
  const bool copyIn
) {
  if (!copyIn) return;
  // Positions will be copied by the kernel
  // Forces don't need to be copied
  // Atom data needed to be copied: sortOrder, unsortOrder

  CProxy_PatchData cpdata(CkpvAccess(BOCclass_group).patchData);
  patchData = cpdata.ckLocalBranch();
  if (mGpuOn) {
    CUDAMigrationKernel->copyDataToProxies(
      deviceIndex, 
      numPatchesHome,
      numPatchesHomeAndProxy,
      patchData->devData[deviceIndex].d_localPatches,
      d_peer_id,
      d_peer_vdwType,
      d_peer_sortOrder,
      d_peer_unsortOrder,
      d_peer_charge,
      d_peer_partition,
      d_peer_patchCenter,
      simParams->alchOn,
      stream 
    );
  }
  cudaCheck(cudaStreamSynchronize(stream));
}

void SequencerCUDA::migrationSortAtomsNonbonded() {
  CUDAMigrationKernel->sortAtoms(
    numPatchesHome, numAtomsHome,
    patchData->devData[deviceIndex].d_localPatches,
    patchMin, patchMax,
    d_pos_x, d_pos_y, d_pos_z,
    d_sortOrder,
    d_unsortOrder,
    d_sortIndex,
    stream
  );
}

void SequencerCUDA::maximumMove(
  const double maxvel2,
  const int    numAtoms)
{
  CUDASequencerKernel->maximumMove(
    maxvel2, d_vel_x, d_vel_y, d_vel_z,
    killme, numAtoms, stream);
}

void SequencerCUDA::submitHalf(
  int numAtoms, int part, const bool doEnergy)
{
  //BigReal kineticEnergy;
  Tensor reduction_virial;
  //cudaTensor h_virial;
  //BigReal intKineticEnergy;
  Tensor reduction_intVirialNormal;
  //cudaTensor h_intVirialNormal;
  int hgs;

  if(doEnergy){
#if 0
    cudaCheck(cudaEventRecord(eventStart,stream));
#endif
    CUDASequencerKernel->submitHalf(
      simParams->fixedAtomsOn,
      d_vel_x, d_vel_y, d_vel_z,
      d_vcm_x, d_vcm_y, d_vcm_z, d_mass,
      d_kineticEnergy, d_intKineticEnergy,
      d_virial, d_intVirialNormal, kineticEnergy_half, intKineticEnergy_half,
      virial_half, intVirialNormal_half,
      d_hydrogenGroupSize, numAtoms, d_tbcatomic, stream);
#if 0
    cudaCheck(cudaEventRecord(eventStop, stream));
    cudaCheck(cudaEventSynchronize(eventStop));
    cudaCheck(cudaEventElapsedTime(&t_submitHalf, eventStart, eventStop));
    fprintf(stderr, "submitHalf total elapsed time: %f\n", t_submitHalf);
    t_submitReductions2 = 0;
#endif
  }
}

void SequencerCUDA::submitReductions(
  BigReal origin_x,
  BigReal origin_y,
  BigReal origin_z,
  int marginViolations,
  int doEnergy,
  int doMomentum, 
  int numAtomsReduction,
  int maxForceNumber)
{
  // reduction->item(REDUCTION_ATOM_CHECKSUM) += numAtomsReduction; //moved to launch_part2, startRun2
  // where do I get the margin violations?
  // reduction->item(REDUCTION_MARGIN_VIOLATIONS) += marginViolations;
  if(doEnergy){
    if(doMomentum){
      // JM NOTE: Calculates momenta if copyOut
      CUDASequencerKernel->submitReduction1(
        d_pos_x, d_pos_y, d_pos_z,
        d_vel_x, d_vel_y, d_vel_z, d_mass,
        d_kineticEnergy,
        d_momentum_x, d_momentum_y, d_momentum_z,
        d_angularMomentum_x, d_angularMomentum_y, d_angularMomentum_z,
        origin_x, origin_y, origin_z, kineticEnergy, momentum_x, momentum_y,
        momentum_z, angularMomentum_x, angularMomentum_y, angularMomentum_z, d_tbcatomic,
        numAtomsReduction, stream);
    }
    Tensor regintVirialNormal;
    Tensor regintVirialNbond;
    Tensor regintVirialSlow;

#if 0
    cudaCheck(cudaEventRecord(eventStart,stream));
#endif
    CUDASequencerKernel->submitReduction2(
        simParams->fixedAtomsOn, d_atomFixed,
        d_pos_x, d_pos_y, d_pos_z, d_vel_x, d_vel_y, d_vel_z,
        d_rcm_x, d_rcm_y, d_rcm_z, d_vcm_x, d_vcm_y, d_vcm_z,
        d_f_normal_x, d_f_normal_y, d_f_normal_z,
        d_f_nbond_x, d_f_nbond_y, d_f_nbond_z,
        d_f_slow_x, d_f_slow_y, d_f_slow_z,
        d_mass, d_hydrogenGroupSize,
        d_kineticEnergy, kineticEnergy,
        d_intKineticEnergy, intKineticEnergy,
        d_intVirialNormal, d_intVirialNbond, d_intVirialSlow,
        intVirialNormal, intVirialNbond, intVirialSlow, d_rigidVirial, rigidVirial,
        d_tbcatomic, numAtomsReduction, maxForceNumber, simParams->isMultiTimeStepping(), stream);
    // Haochuan: actually should be doVirial here
    if (simParams->fixedAtomsOn) {
      CUDASequencerKernel->calcFixVirial(
        maxForceNumber, numAtomsReduction, d_atomFixed,
        d_fixedPosition_x, d_fixedPosition_y, d_fixedPosition_z,
        d_f_normal_x, d_f_normal_y, d_f_normal_z,
        d_f_nbond_x, d_f_nbond_y, d_f_nbond_z,
        d_f_slow_x, d_f_slow_y, d_f_slow_z,
        d_fixVirialNormal, d_fixVirialNbond, d_fixVirialSlow,
        d_fixForceNormal, d_fixForceNbond, d_fixForceSlow, stream);
    }
  }
#if 0
    cudaCheck(cudaEventRecord(eventStop, stream));
    cudaCheck(cudaEventSynchronize(eventStop));
    cudaCheck(cudaEventElapsedTime(&t_submitReductions2, eventStart, eventStop));
    fprintf(stderr, "submitReductions2 total elapsed time: %f\n", t_submitReductions2);
    t_submitReductions2 = 0;
#endif
}

void SequencerCUDA::copySettleParameter(){
  // Searching for a patch that contains initialized settle parameters
  cudaCheck(cudaSetDevice(deviceID));
  if(simParams->rigidBonds != RIGID_NONE){
    HomePatch *patch = NULL;
    // PatchList contains all patches in the node, so if there's a single water in the system,
    // this is guaranteed to catch it
    for(int i = 0; i < patchList.size(); i++){
      if(patchList[i]->settle_initialized) {
        patch = patchList[i];
        break;
      }
    }
    if ( patch ) {
      SettleParameters h_sp;
      h_sp.mO = patch->settle_mO;
      h_sp.mH = patch->settle_mH;
      h_sp.mOrmT = patch->settle_mOrmT;
      h_sp.mHrmT = patch->settle_mHrmT;
      h_sp.rra = patch->settle_rra;
      h_sp.ra = patch->settle_ra;
      h_sp.rb = patch->settle_rb;
      h_sp.rc = patch->settle_rc;
      h_sp.r_om = patch->r_om;
      h_sp.r_ohc = patch->r_ohc;

      // fprintf(stderr, "SETTLEPARAMETER Found: Values %lf %lf %lf %lf %lf %lf %lf %lf\n",
      //    h_sp.mO, h_sp.mH, h_sp.mOrmT, h_sp.mHrmT, h_sp.rra, h_sp.ra, h_sp.rb, h_sp.rc );
      copy_HtoD<SettleParameters>(&h_sp, this->sp, 1, stream);
    }
  }
}

// Does rattle1_SOA
void SequencerCUDA::startRun1(
  int maxForceNumber,
  const Lattice& lattice
) {
  // cudaCheck(cudaSetDevice(deviceID));
  myLattice = lattice;

  // JM: Enforcing rigid bonds on first iteration
  CUDASequencerKernel->rattle1(
    simParams->fixedAtomsOn, 1, 0,
    numAtomsHome, 0.f, 0.f,
    2.0 * simParams->rigidTol,
    d_vel_x, d_vel_y, d_vel_z,
    d_pos_x, d_pos_y, d_pos_z,
    d_velNew_x, d_velNew_y, d_velNew_z,
    d_posNew_x, d_posNew_y, d_posNew_z,
    d_f_normal_x, d_f_normal_y, d_f_normal_z,
    d_hydrogenGroupSize, d_rigidBondLength, d_mass, d_atomFixed,
    &settleList, settleListSize, &d_consFailure,
    d_consFailureSize, &rattleList, rattleListSize,
    &nSettle, &nRattle,
    d_rigidVirial, rigidVirial, d_tbcatomic, 1, sp,
    buildRigidLists, consFailure, simParams->watmodel, stream);

  this->copyPositionsAndVelocitiesToHost(1, 0);
  cudaCheck(cudaDeviceSynchronize());
#if 0
  printSOAPositionsAndVelocities();
#endif
}

void SequencerCUDA::startRun2(
  double dt_normal,
  double dt_nbond,
  double dt_slow,
  Vector origin,
  int doGlobal,
  int maxForceNumber
){
  reduction->item(REDUCTION_ATOM_CHECKSUM) += numAtomsHome;

  // This is a patch-based kernel -> which means each threadblock deals with an entire patch
  // So, in the multigpu case, we want to keep non-offset pointers but we want
  //     to deal only with a handful of patches
  
  // We dont need to and we should not set normal force to zero
  // It stores global forces. Additionally, we set normall forces, 
  // every step, it's not an addition
  //  cudaCheck(cudaMemset(d_f_normal_x, 0, sizeof(double)*numAtomsHomeAndProxy));
  // cudaCheck(cudaMemset(d_f_normal_y, 0, sizeof(double)*numAtomsHomeAndProxy));
  // cudaCheck(cudaMemset(d_f_normal_z, 0, sizeof(double)*numAtomsHomeAndProxy));

  cudaCheck(cudaMemset(d_f_nbond_x, 0, sizeof(double)*numAtomsHomeAndProxy));
  cudaCheck(cudaMemset(d_f_nbond_y, 0, sizeof(double)*numAtomsHomeAndProxy));
  cudaCheck(cudaMemset(d_f_nbond_z, 0, sizeof(double)*numAtomsHomeAndProxy));

  cudaCheck(cudaMemset(d_f_slow_x, 0, sizeof(double)*numAtomsHomeAndProxy));
  cudaCheck(cudaMemset(d_f_slow_y, 0, sizeof(double)*numAtomsHomeAndProxy));
  cudaCheck(cudaMemset(d_f_slow_z, 0, sizeof(double)*numAtomsHomeAndProxy));
  
  CUDASequencerKernel->accumulateForceToSOA(
      doGlobal,
      simParams->useCudaGlobal,
      maxForceNumber,
      numPatchesHomeAndProxy,
      nDevices,
      patchData->devData[deviceIndex].d_localPatches,
      patchData->devData[deviceIndex].f_bond,
      patchData->devData[deviceIndex].f_bond_nbond,
      patchData->devData[deviceIndex].f_bond_slow,
      patchData->devData[deviceIndex].forceStride,
      patchData->devData[deviceIndex].f_nbond,
      patchData->devData[deviceIndex].f_nbond_slow,
      patchData->devData[deviceIndex].f_slow,
      d_f_global_x,
      d_f_global_y,
      d_f_global_z,
      d_f_normal_x,
      d_f_normal_y,
      d_f_normal_z,
      d_f_nbond_x,
      d_f_nbond_y,
      d_f_nbond_z,
      d_f_slow_x,
      d_f_slow_y,
      d_f_slow_z,
      d_unsortOrder,
      myLattice,
      patchData->d_queues, 
      patchData->d_queueCounters, 
      d_tbcatomic, 
      stream
  );
  if(mGpuOn){
    if(SMDKernel)
      {
        // compute distributed center of mass for groups of atoms
        SMDKernel->computeCOMMGpu(myLattice, d_mass, d_pos_x, d_pos_y, d_pos_z,
                                d_transform, stream);
      }
    if(groupRestraintsKernel)
      {
        groupRestraintsKernel->doCOM_mgpu(myLattice, d_transform,
                                          d_mass, d_pos_x, d_pos_y, d_pos_z,
                                          stream);
      }
    // Synchonize device before node barrier
    cudaCheck(cudaDeviceSynchronize());
  }
#if 0
  printSOAPositionsAndVelocities();
#endif
}

void SequencerCUDA::startRun3(
  double dt_normal,
  double dt_nbond, 
  double dt_slow, 
  Vector origin, 
  const bool requestGlobalForces,
  int doGlobalMasterStaleForces,
  const bool requestForcesOutput,
  const bool requestGlobalForcesGPU,
  int maxForceNumber
){
  const bool doFixed = simParams->fixedAtomsOn;
  if(mGpuOn){
    // XXX TODO we need to call the force merging kernel here
#if 1
    // JM - Awful: We need to busy wait inside accumulateForceToSOA instead
    std::vector<int> atom_counts;
    for (int i = 0; i < deviceCUDA->getDeviceCount(); i++) {
      atom_counts.push_back(patchData->devData[i].numAtomsHome);
    }
    CUDASequencerKernel->mergeForcesFromPeers(
      deviceIndex, 
      maxForceNumber, 
      myLattice, 
      numPatchesHomeAndProxy,
      numPatchesHome, 
      this->d_peer_fb_x, 
      this->d_peer_fb_y, 
      this->d_peer_fb_z,
      this->d_peer_fn_x,
      this->d_peer_fn_y,
      this->d_peer_fn_z,
      this->d_peer_fs_x,
      this->d_peer_fs_y,
      this->d_peer_fs_z,
      // patchData->devData[deviceCUDA->getPmeDevice()].f_slow,
      patchData->devData[deviceCUDA->getPmeDeviceIndex()].f_slow,
      patchData->devData[deviceIndex].d_localPatches,
      patchData->devData[deviceIndex].d_peerPatches,
      atom_counts,
      stream
    );
#else

  // Before I call nccl, let's see the forces here
  // ncclAllReduce(d_f_normal_x, d_f_normal_x, numAtoms, ncclDouble, ncclSum, deviceCUDA->getNcclComm(), stream);

  // ncclAllReduce(d_f_normal_y, d_f_normal_y, numAtoms, ncclDouble, ncclSum, deviceCUDA->getNcclComm(), stream);
  // ncclAllReduce(d_f_normal_z, d_f_normal_z, numAtoms, ncclDouble, ncclSum, deviceCUDA->getNcclComm(), stream);
  // ncclAllReduce(d_f_nbond_x,   d_f_nbond_x, numAtoms, ncclDouble, ncclSum, deviceCUDA->getNcclComm(), stream);
  // ncclAllReduce(d_f_nbond_y,   d_f_nbond_y, numAtoms, ncclDouble, ncclSum, deviceCUDA->getNcclComm(), stream);
  // ncclAllReduce(d_f_nbond_z,   d_f_nbond_z, numAtoms, ncclDouble, ncclSum, deviceCUDA->getNcclComm(), stream);
  // ncclAllReduce(d_f_slow_x,     d_f_slow_x, numAtoms, ncclDouble, ncclSum, deviceCUDA->getNcclComm(), stream);
  // ncclAllReduce(d_f_slow_y,     d_f_slow_y, numAtoms, ncclDouble, ncclSum, deviceCUDA->getNcclComm(), stream);
  // ncclAllReduce(d_f_slow_z,     d_f_slow_z, numAtoms, ncclDouble, ncclSum, deviceCUDA->getNcclComm(), stream);
  int numReducedAtoms = (3 * (maxForceNumber+1)) * numAtoms;
  ncclAllReduce(d_f_raw, d_f_raw, numReducedAtoms, ncclDouble, ncclSum, deviceCUDA->getNcclComm(), stream );
#endif
  }
  if(doGlobalMasterStaleForces)
    {
      memset(&extVirial[EXT_GLOBALMTS], 0, sizeof(cudaTensor));
      memset(&extForce[EXT_GLOBALMTS], 0, sizeof(double3));
      computeGlobalMasterVirial(
                              numPatchesHomeAndProxy,
                              numAtomsHome,
                              patchData->devData[deviceIndex].d_localPatches,
                              d_pos_x,
                              d_pos_y,
                              d_pos_z,
                              d_transform,
                              d_f_global_x,
                              d_f_global_y,
                              d_f_global_z,
                              &d_extForce[EXT_GLOBALMTS],
                              &extForce[EXT_GLOBALMTS],
                              &d_extVirial[EXT_GLOBALMTS],
                              &extVirial[EXT_GLOBALMTS],
                              myLattice,
                              d_tbcatomic,
                              stream);
    }

  // do external forces calculation and store energy and virial
  calculateExternalForces(simParams->firstTimestep, maxForceNumber, 1, 1);
#if 0
  cudaCheck(cudaDeviceSynchronize());
  if(true || deviceID == 0){
    char prefix[10];
    snprintf(prefix, 10, "step-%d",0);
    this->printSOAForces(prefix);
  }
#endif

  CUDASequencerKernel->addForceToMomentum(
      doFixed, -0.5, dt_normal, dt_nbond, dt_slow, 1.0,
      d_recipMass,
      d_f_normal_x, d_f_normal_y, d_f_normal_z,
      d_f_nbond_x, d_f_nbond_y, d_f_nbond_z,
      d_f_slow_x, d_f_slow_y, d_f_slow_z,
      d_vel_x, d_vel_y, d_vel_z, d_atomFixed,
      numAtomsHome, maxForceNumber, stream);

  CUDASequencerKernel->rattle1(
      simParams->fixedAtomsOn,1, 0,
      numAtomsHome, -dt_normal, -1.0/(dt_normal),
      2.0 * simParams->rigidTol,
      d_vel_x, d_vel_y, d_vel_z,
      d_pos_x, d_pos_y, d_pos_z,
      d_velNew_x, d_velNew_y, d_velNew_z,
      d_posNew_x, d_posNew_y, d_posNew_z,
      d_f_normal_x, d_f_normal_y, d_f_normal_z,
      d_hydrogenGroupSize, d_rigidBondLength, d_mass, d_atomFixed,
      &settleList, settleListSize, &d_consFailure,
      d_consFailureSize, &rattleList, rattleListSize,
      &nSettle, &nRattle,
      d_rigidVirial, rigidVirial, d_tbcatomic, true, sp,
      true, consFailure, simParams->watmodel, stream);

  CUDASequencerKernel->centerOfMass(
      d_vel_x, d_vel_y, d_vel_z,
      d_vcm_x, d_vcm_y, d_vcm_z, d_mass, 
      d_hydrogenGroupSize, numAtomsHome, stream);


  {
    // SubmitHalf and its corresponding reductions
    submitHalf(numAtomsHome, 1, 1);
    // submitHalf reductions
    cudaCheck(cudaStreamSynchronize(stream));
    Tensor reduction_virial;
    Tensor reduction_intVirialNormal;
    COPY_CUDATENSOR(virial_half[0], reduction_virial);
    COPY_CUDATENSOR(intVirialNormal_half[0], reduction_intVirialNormal);
    reduction->item(REDUCTION_HALFSTEP_KINETIC_ENERGY) += (kineticEnergy_half[0] * 0.25);
    // Haochuan: the tensor is not symmetric when there are fixed atoms
    if (!simParams->fixedAtomsOn) tensor_enforce_symmetry(reduction_virial);
    reduction_virial *= 0.5;
    ADD_TENSOR_OBJECT(reduction,REDUCTION_VIRIAL_NORMAL,reduction_virial);
    // fprintf(stderr, "GPU calculated internal kinetic energy = %lf\n", intKineticEnergy_half);
    reduction->item(REDUCTION_INT_HALFSTEP_KINETIC_ENERGY)
      += (intKineticEnergy_half[0] * 0.25);
    reduction_intVirialNormal *= 0.5;
    ADD_TENSOR_OBJECT(reduction, REDUCTION_INT_VIRIAL_NORMAL,
                        reduction_intVirialNormal);
  }

  CUDASequencerKernel->addForceToMomentum(
      doFixed, 1.0, dt_normal, dt_nbond, dt_slow, 1.0,
      d_recipMass,
      d_f_normal_x, d_f_normal_y, d_f_normal_z,
      d_f_nbond_x, d_f_nbond_y, d_f_nbond_z,
      d_f_slow_x, d_f_slow_y, d_f_slow_z,
      d_vel_x, d_vel_y, d_vel_z, d_atomFixed,
      numAtomsHome, maxForceNumber, stream);

  CUDASequencerKernel->rattle1(
      simParams->fixedAtomsOn, 1, 1,
      numAtomsHome, dt_normal, 1.0/dt_normal,
      2.0 * simParams->rigidTol,
      d_vel_x, d_vel_y, d_vel_z,
      d_pos_x, d_pos_y, d_pos_z,
      d_velNew_x, d_velNew_y, d_velNew_z,
      d_posNew_x, d_posNew_y, d_posNew_z,
      d_f_normal_x, d_f_normal_y, d_f_normal_z,
      d_hydrogenGroupSize, d_rigidBondLength, d_mass, d_atomFixed,
      &settleList, settleListSize, &d_consFailure,
      d_consFailureSize, &rattleList, rattleListSize,
      &nSettle, &nRattle,
      d_rigidVirial, rigidVirial, d_tbcatomic, 1, sp,
      buildRigidLists, consFailure, simParams->watmodel, stream);

  CUDASequencerKernel->centerOfMass(
      d_vel_x, d_vel_y, d_vel_z,
      d_vcm_x, d_vcm_y, d_vcm_z, d_mass, 
      d_hydrogenGroupSize, numAtomsHome, stream);

  {
    // JM: SubmitHalf and its corresponding reductions
    submitHalf(numAtomsHome, 1, 1);
    // submitHalf reductions
    cudaCheck(cudaStreamSynchronize(stream));
    Tensor reduction_virial;
    Tensor reduction_intVirialNormal;
    COPY_CUDATENSOR(virial_half[0], reduction_virial);
    COPY_CUDATENSOR(intVirialNormal_half[0], reduction_intVirialNormal);
    reduction->item(REDUCTION_HALFSTEP_KINETIC_ENERGY) += (kineticEnergy_half[0] * 0.25);
    // Haochuan: the tensor is not symmetric when there are fixed atoms
    if (!simParams->fixedAtomsOn) tensor_enforce_symmetry(reduction_virial);
    reduction_virial *= 0.5;
    ADD_TENSOR_OBJECT(reduction,REDUCTION_VIRIAL_NORMAL,reduction_virial);
    // fprintf(stderr, "GPU calculated internal kinetic energy = %lf\n", intKineticEnergy_half);
    reduction->item(REDUCTION_INT_HALFSTEP_KINETIC_ENERGY)
      += (intKineticEnergy_half[0] * 0.25);
    reduction_intVirialNormal *= 0.5;
    ADD_TENSOR_OBJECT(reduction, REDUCTION_INT_VIRIAL_NORMAL,
                        reduction_intVirialNormal);
  }

  CUDASequencerKernel->addForceToMomentum(
      doFixed, -0.5, dt_normal, dt_nbond, dt_slow, 1.0,
      d_recipMass,
      d_f_normal_x, d_f_normal_y, d_f_normal_z,
      d_f_nbond_x, d_f_nbond_y, d_f_nbond_z,
      d_f_slow_x, d_f_slow_y, d_f_slow_z,
      d_vel_x, d_vel_y, d_vel_z, d_atomFixed,
      numAtomsHome, maxForceNumber, stream);

  if(requestGlobalForces || requestForcesOutput) {
    // store the forces for next step, 
    // when we need it for colvars and Tcl scripting
    saveForceCUDASOA_direct(requestGlobalForces, requestForcesOutput, maxForceNumber);
  }

  if (requestGlobalForcesGPU) {
    if (d_f_saved_nbond_x == nullptr) allocate_device<double>(&d_f_saved_nbond_x, numAtomsHomeAndProxyAllocated);
    if (d_f_saved_nbond_y == nullptr) allocate_device<double>(&d_f_saved_nbond_y, numAtomsHomeAndProxyAllocated);
    if (d_f_saved_nbond_z == nullptr) allocate_device<double>(&d_f_saved_nbond_z, numAtomsHomeAndProxyAllocated);
    if (d_f_saved_slow_x == nullptr) allocate_device<double>(&d_f_saved_slow_x, numAtomsHomeAndProxyAllocated);
    if (d_f_saved_slow_y == nullptr) allocate_device<double>(&d_f_saved_slow_y, numAtomsHomeAndProxyAllocated);
    if (d_f_saved_slow_z == nullptr) allocate_device<double>(&d_f_saved_slow_z, numAtomsHomeAndProxyAllocated);
    CUDASequencerKernel->copyForcesToDevice(
      numAtomsHome, d_f_nbond_x, d_f_nbond_y, d_f_nbond_z,
      d_f_slow_x, d_f_slow_y, d_f_slow_z,
      d_f_saved_nbond_x, d_f_saved_nbond_y,  d_f_saved_nbond_z,
      d_f_saved_slow_x, d_f_saved_slow_y, d_f_saved_slow_z, maxForceNumber, stream);
    // cudaCheck(cudaStreamSynchronize(stream));
  }

  CUDASequencerKernel->centerOfMass(
      d_vel_x, d_vel_y, d_vel_z,
      d_vcm_x, d_vcm_y, d_vcm_z, d_mass, 
      d_hydrogenGroupSize, numAtomsHome, stream);
  
  submitReductions(origin.x, origin.y, origin.z,
                   marginViolations, 1, 
                   1, 
                   numAtomsHome, maxForceNumber);

  copyPositionsAndVelocitiesToHost(1, 0);

  if(consFailure[0]){
      // Constraint failure. Abort.
    int dieOnError = simParams->rigidDie;
    if(dieOnError){
      // Bails out
      //iout << iWARN << "constraint failure during GPU integration \n" << endi;
      NAMD_die("constraint failure during CUDA rattle!\n");
    }else{
      iout << iWARN << "constraint failure during CUDA rattle!\n" << endi;
    }
  }else if(1){
    cudaCheck(cudaStreamSynchronize(stream));
    if (doGlobalMasterStaleForces) {
      ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_NORMAL, extVirial[EXT_GLOBALMTS]);
      ADD_VECTOR_OBJECT(reduction, REDUCTION_EXT_FORCE_NORMAL, extForce[EXT_GLOBALMTS]);
      // PRINT_CUDATENSOR(extVirial[EXT_GLOBALMTS], iout);
    }
    if(simParams->rigidBonds != RIGID_NONE){
      Tensor reduction_rigidVirial;
      COPY_CUDATENSOR(rigidVirial[0], reduction_rigidVirial);
      // Haochuan: the tensor is not symmetric when there are fixed atoms
      if (!simParams->fixedAtomsOn) tensor_enforce_symmetry(reduction_rigidVirial);
      ADD_TENSOR_OBJECT(reduction,REDUCTION_VIRIAL_NORMAL, reduction_rigidVirial);
    }

    //submitReductions1
    reduction->item(REDUCTION_CENTERED_KINETIC_ENERGY) += (kineticEnergy[0] * 0.5);
    Vector momentum(*momentum_x, *momentum_y, *momentum_z);
    ADD_VECTOR_OBJECT(reduction,REDUCTION_MOMENTUM,momentum);
    Vector angularMomentum(*angularMomentum_x,
                          *angularMomentum_y,
                          *angularMomentum_z);
    ADD_VECTOR_OBJECT(reduction,REDUCTION_ANGULAR_MOMENTUM,angularMomentum);
    //submitReductions2
    Tensor regintVirialNormal;
    Tensor regintVirialNbond;
    Tensor regintVirialSlow;
    COPY_CUDATENSOR(intVirialNormal[0], regintVirialNormal);
    if (maxForceNumber >= 1) {
      COPY_CUDATENSOR(intVirialNbond[0],  regintVirialNbond);
    }
    if (maxForceNumber >= 2) {
      COPY_CUDATENSOR(intVirialSlow[0],   regintVirialSlow);
    }

    reduction->item(REDUCTION_INT_CENTERED_KINETIC_ENERGY) += (intKineticEnergy[0] * 0.5);
    ADD_TENSOR_OBJECT(reduction, REDUCTION_INT_VIRIAL_NORMAL, regintVirialNormal);
    ADD_TENSOR_OBJECT(reduction, REDUCTION_INT_VIRIAL_NBOND,  regintVirialNbond);
    ADD_TENSOR_OBJECT(reduction, REDUCTION_INT_VIRIAL_SLOW,   regintVirialSlow);

    if (simParams->fixedAtomsOn) {
      cudaTensor fixVirialNormal, fixVirialNbond, fixVirialSlow;
      double3 fixForceNormal, fixForceNbond, fixForceSlow;
      switch (maxForceNumber) {
        case 2: {
          copy_DtoH(d_fixVirialSlow, &fixVirialSlow, 1);
          copy_DtoH(d_fixForceSlow, &fixForceSlow, 1);
          ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_SLOW, fixVirialSlow);
          ADD_VECTOR_OBJECT(reduction, REDUCTION_EXT_FORCE_SLOW, fixForceSlow);
          cudaCheck(cudaMemset(d_fixVirialSlow, 0, 1 * sizeof(cudaTensor)));
          cudaCheck(cudaMemset(d_fixForceSlow, 0, 1 * sizeof(double3)));
        } // intentionally fallthrough
        case 1: {
          copy_DtoH(d_fixVirialNbond, &fixVirialNbond, 1);
          copy_DtoH(d_fixForceNbond, &fixForceNbond, 1);
          ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_NBOND, fixVirialNbond);
          ADD_VECTOR_OBJECT(reduction, REDUCTION_EXT_FORCE_NBOND, fixForceNbond);
          cudaCheck(cudaMemset(d_fixVirialNbond, 0, 1 * sizeof(cudaTensor)));
          cudaCheck(cudaMemset(d_fixForceNbond, 0, 1 * sizeof(double3)));
        } // intentionally fallthrough
        default: {
          copy_DtoH(d_fixVirialNormal, &fixVirialNormal, 1);
          copy_DtoH(d_fixForceNormal, &fixForceNormal, 1);
          ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_NORMAL, fixVirialNormal);
          ADD_VECTOR_OBJECT(reduction, REDUCTION_EXT_FORCE_NORMAL, fixForceNormal);
          cudaCheck(cudaMemset(d_fixVirialNormal, 0, 1 * sizeof(cudaTensor)));
          cudaCheck(cudaMemset(d_fixForceNormal, 0, 1 * sizeof(double3)));
        }
      }
#if 0
      auto printTensor = [](const cudaTensor& t, const std::string& name){
        CkPrintf("%s", name.c_str());
        CkPrintf("\n%12.5lf %12.5lf %12.5lf\n"
                 "%12.5lf %12.5lf %12.5lf\n"
                 "%12.5lf %12.5lf %12.5lf\n",
                 t.xx, t.xy, t.xz,
                 t.yx, t.yy, t.yz,
                 t.zx, t.zy, t.zz);
      };
      printTensor(fixVirialNormal, "fixVirialNormal = ");
      printTensor(fixVirialNbond, "fixVirialNbond = ");
      printTensor(fixVirialSlow, "fixVirialSlow = ");
#endif

    }
  }

#if 0
  if(deviceID == 0){
    this->printSOAForces(NULL);
  }
#endif

#if 0
  printSOAPositionsAndVelocities();
#endif
}

void SequencerCUDA::monteCarloPressure_reject(Lattice &lattice)
{
  // Restore the myLattice
  myLattice = lattice;
  double *temp;

  // Restore positions and forces
  temp = d_f_normal_x; d_f_normal_x = d_f_normalMC_x; d_f_normalMC_x = temp;
  temp = d_f_normal_y; d_f_normal_y = d_f_normalMC_y; d_f_normalMC_y = temp;
  temp = d_f_normal_z; d_f_normal_z = d_f_normalMC_z; d_f_normalMC_z = temp;
  temp = d_f_nbond_x; d_f_nbond_x = d_f_nbondMC_x; d_f_nbondMC_x = temp;
  temp = d_f_nbond_y; d_f_nbond_y = d_f_nbondMC_y; d_f_nbondMC_y = temp;
  temp = d_f_nbond_z; d_f_nbond_z = d_f_nbondMC_z; d_f_nbondMC_z = temp;
  temp = d_f_slow_x; d_f_slow_x = d_f_slowMC_x; d_f_slowMC_x = temp;
  temp = d_f_slow_y; d_f_slow_y = d_f_slowMC_y; d_f_slowMC_y = temp;
  temp = d_f_slow_z; d_f_slow_z = d_f_slowMC_z; d_f_slowMC_z = temp;
  #ifdef NAMD_NCCL_ALLREDUCE
  if(mGpuOn) {
    temp = d_posNew_x; d_posNew_x = d_posMC_x; d_posMC_x = temp;
    temp = d_posNew_y; d_posNew_y = d_posMC_y; d_posMC_y = temp;
    temp = d_posNew_z; d_posNew_z = d_posMC_z; d_posMC_z = temp;
  } else {
    temp = d_pos_x; d_pos_x = d_posMC_x; d_posMC_x = temp;
    temp = d_pos_y; d_pos_y = d_posMC_y; d_posMC_y = temp;
    temp = d_pos_z; d_pos_z = d_posMC_z; d_posMC_z = temp;
  }
  #else
  temp = d_pos_x; d_pos_x = d_posMC_x; d_posMC_x = temp;
  temp = d_pos_y; d_pos_y = d_posMC_y; d_posMC_y = temp;
  temp = d_pos_z; d_pos_z = d_posMC_z; d_posMC_z = temp;
  #endif
}

void SequencerCUDA::monteCarloPressure_accept(
  const int doMigration)
{
  // do we need to update center of masses?
  CUDASequencerKernel->centerOfMass(
    d_pos_x, d_pos_y, d_pos_z,
    d_rcm_x, d_rcm_y, d_rcm_z, d_mass, 
    d_hydrogenGroupSize, numAtomsHome, stream);

  // Add half step kinetic contribution to energy, intEnergy, virial, intVirial, 
  // calculated by submitHalf in launch_part11
  Tensor reduction_virial;
  Tensor reduction_intVirialNormal;
  COPY_CUDATENSOR(virial_half[0], reduction_virial);
  COPY_CUDATENSOR(intVirialNormal_half[0], reduction_intVirialNormal);
  // Haochuan: the tensor is not symmetric when there are fixed atoms
  if (!simParams->fixedAtomsOn) tensor_enforce_symmetry(reduction_virial);
  reduction_virial *= 0.5;
  reduction_intVirialNormal *= 0.5;
  ADD_TENSOR_OBJECT(reduction,REDUCTION_VIRIAL_NORMAL,reduction_virial);
  ADD_TENSOR_OBJECT(reduction, REDUCTION_INT_VIRIAL_NORMAL,
                    reduction_intVirialNormal);
  reduction->item(REDUCTION_HALFSTEP_KINETIC_ENERGY) += (kineticEnergy_half[0] * 0.25);
  reduction->item(REDUCTION_INT_HALFSTEP_KINETIC_ENERGY) += (intKineticEnergy_half[0] * 0.25);

  // If we were on migration steps and move was accepted, we need to update
  // the myLatticeOld in order to use it in SequencerCUDAKernel::pairlistCheck();
  if(doMigration) {
    myLatticeOld = myLattice;
  }
}

void SequencerCUDA::monteCarloPressure_part1(
  Tensor         &factor,
  Vector         &origin,
  Lattice        &oldLattice)
{ 
  // Backup positions and forces
  //copy_DtoD<double>(d_f_raw, d_f_rawMC, numAtoms*9, stream);
  copy_DtoD<double>(d_f_normal_x, d_f_normalMC_x, numAtomsHome, stream);
  copy_DtoD<double>(d_f_normal_y, d_f_normalMC_y, numAtomsHome, stream);
  copy_DtoD<double>(d_f_normal_z, d_f_normalMC_z, numAtomsHome, stream);
  copy_DtoD<double>(d_f_nbond_x, d_f_nbondMC_x, numAtomsHome, stream);
  copy_DtoD<double>(d_f_nbond_y, d_f_nbondMC_y, numAtomsHome, stream);
  copy_DtoD<double>(d_f_nbond_z, d_f_nbondMC_z, numAtomsHome, stream);
  copy_DtoD<double>(d_f_slow_x, d_f_slowMC_x, numAtomsHome, stream);
  copy_DtoD<double>(d_f_slow_y, d_f_slowMC_y, numAtomsHome, stream);
  copy_DtoD<double>(d_f_slow_z, d_f_slowMC_z, numAtomsHome, stream);
#ifdef NAMD_NCCL_ALLREDUCE
  if(mGpuOn) {
    //copy_DtoD<double>(d_posNew_raw, d_pos_rawMC, numAtomsHome*3, stream);
    copy_DtoD<double>(d_posNew_x, d_posMC_x, numAtomsHome, stream);
    copy_DtoD<double>(d_posNew_y, d_posMC_y, numAtomsHome, stream);
    copy_DtoD<double>(d_posNew_z, d_posMC_z, numAtomsHome, stream);
  } else {
    //copy_DtoD<double>(d_pos_raw, d_pos_rawMC, numAtomsHome*3, stream);
    copy_DtoD<double>(d_pos_x, d_posMC_x, numAtomsHome, stream);
    copy_DtoD<double>(d_pos_y, d_posMC_y, numAtomsHome, stream);
    copy_DtoD<double>(d_pos_z, d_posMC_z, numAtomsHome, stream);
  }
#else
  //copy_DtoD<double>(d_pos_raw, d_pos_rawMC, numAtomsHome*3, stream);
  copy_DtoD<double>(d_pos_x, d_posMC_x, numAtomsHome, stream);
  copy_DtoD<double>(d_pos_y, d_posMC_y, numAtomsHome, stream);
  copy_DtoD<double>(d_pos_z, d_posMC_z, numAtomsHome, stream);
#endif

  // Scale the old lattice with factor. We need both lattice and newLattice
  // to properly unwrap and wrap the atom's coordinate
  Lattice newLattice = oldLattice;
  newLattice.rescale(factor);
  cudaTensor cuFactor;
  cudaVector cuOrigin;
  COPY_CUDATENSOR(factor, cuFactor);
  COPY_CUDAVECTOR(origin, cuOrigin);

  // Scale the coordinate using Molecule's geometric center
  Molecule *molecule = Node::Object()->molecule;
  CUDASequencerKernel->scaleCoordinateUsingGC(
            d_pos_x, d_pos_y, d_pos_z, d_idOrder, d_moleculeStartIndex,
            d_moleculeAtom, cuFactor, cuOrigin, myLattice, newLattice, 
            d_transform, molecule->numMolecules, molecule->numLargeMolecules,
            stream);
  
  // Update the cuda lattice with newLattice for force calculation
  myLattice = newLattice;

  // Set up compute position before calling bonded and nonbonded kernel
  const double charge_scaling = sqrt(COULOMB * ComputeNonbondedUtil::scaling *
     ComputeNonbondedUtil::dielectric_1);
  bool doNbond = patchData->flags.doNonbonded;
  bool doSlow = patchData->flags.doFullElectrostatics;
  bool doFEP = false;
  bool doTI = false;
  bool doAlchDecouple = false;
  bool doAlchSoftCore = false;
  if (simParams->alchOn) {
    if (simParams->alchFepOn) doFEP = true;
    if (simParams->alchThermIntOn) doTI = true;
    if (simParams->alchDecouple) doAlchDecouple = true;
    if (simParams->alchElecLambdaStart > 0) doAlchSoftCore = true;
  }

  if (Node::Object()->molecule->is_lonepairs_psf) {
    lonepairsKernel->reposition(d_pos_x, d_pos_y, d_pos_z, stream);
  }

  bool usePatchPme = false;
  if (deviceCUDA->getIsPmeDevice() && doSlow) {
    // This will check if the current lattice is compatible with the patch-level PME kernels
    // This needs to be redone every time the lattice changes, the results are stored in
    // the cudaPme object, and the overall compatibility can be computed with the compatible()
    // function.
    //
    // The behavior of set compute positions PME is different depending on the kernels being used,
    // so that value needs to be passed to the kernel object
    ComputeCUDAMgr* cudaMgr = ComputeCUDAMgr::getComputeCUDAMgr();
    CudaPmeOneDevice* cudaPme =  cudaMgr->getCudaPmeOneDevice();
    cudaPme->checkPatchLevelLatticeCompatibilityAndComputeOffsets(
      myLattice,
      getNumPatchesHome(),
      patchData->devData[deviceCUDA->getDeviceIndex()].d_localPatches,
      getHostPatchMin(),
      getHostPatchMax(),
      getHostAwayDists()
    );
    usePatchPme = cudaPme->patchLevelPmeData.compatible();
  }

  std::vector<int> atom_counts;
  for (int i = 0; i < deviceCUDA->getDeviceCount(); i++) {
    atom_counts.push_back(patchData->devData[i].numAtomsHome);
  }
  CUDASequencerKernel->set_compute_positions(
                deviceIndex, 
                deviceCUDA->getIsPmeDevice(), 
                nDevices, 
                numPatchesHomeAndProxy, numPatchesHome, doNbond, doSlow, 
                doFEP, doTI, doAlchDecouple, doAlchSoftCore, !usePatchPme,
#ifdef NAMD_NCCL_ALLREDUCE
                (mGpuOn) ? d_posNew_x: d_pos_x, 
                (mGpuOn) ? d_posNew_y: d_pos_y, 
                (mGpuOn) ? d_posNew_z: d_pos_z, 
#else
                d_pos_x, 
                d_pos_y, 
                d_pos_z, 
                d_peer_pos_x, // passes double-pointer if mgpuOn
                d_peer_pos_y, 
                d_peer_pos_z,
                d_peer_charge,
                d_peer_partition,
#endif
                d_charge, d_partition, charge_scaling,
                d_patchCenter,
                patchData->devData[deviceIndex].slow_patchPositions,
                patchData->devData[deviceIndex].slow_pencilPatchIndex, patchData->devData[deviceIndex].slow_patchID, 
                d_sortOrder, newLattice, 
                (float4*) patchData->devData[deviceIndex].nb_datoms, patchData->devData[deviceIndex].b_datoms,
                (float4*)patchData->devData[deviceIndex].s_datoms, patchData->devData[deviceIndex].s_datoms_partition, 
                Node::Object()->molecule->numAtoms,
                patchData->devData[deviceIndex].d_localPatches,
                patchData->devData[deviceIndex].d_peerPatches,
                atom_counts,
                stream);

  cudaCheck(cudaStreamSynchronize(stream));
}

void SequencerCUDA::monteCarloPressure_part2(
  int           step,
  int           maxForceNumber,
  const bool    doEnergy,
  const bool    doGlobal,
  const bool    doVirial)
{
  // we zero all reduction value in part1. Need to add this
  reduction->item(REDUCTION_ATOM_CHECKSUM) += numAtomsHome;

  if(mGpuOn){
#ifdef NAMD_NCCL_ALLREDUCE
    cudaCheck(cudaMemset(d_f_raw, 0, sizeof(double)*numAtoms*3*(maxForceNumber+1)));
#endif
  }
  //Update SOA buffer
  CUDASequencerKernel->accumulateForceToSOA(
      doGlobal,
      simParams->useCudaGlobal,
      maxForceNumber,
      numPatchesHomeAndProxy,
      nDevices,
      patchData->devData[deviceIndex].d_localPatches,
      patchData->devData[deviceIndex].f_bond,
      patchData->devData[deviceIndex].f_bond_nbond,
      patchData->devData[deviceIndex].f_bond_slow,
      patchData->devData[deviceIndex].forceStride,
      patchData->devData[deviceIndex].f_nbond,
      patchData->devData[deviceIndex].f_nbond_slow,
      patchData->devData[deviceIndex].f_slow,
      d_f_global_x,
      d_f_global_y,
      d_f_global_z,
      d_f_normal_x,
      d_f_normal_y,
      d_f_normal_z,
      d_f_nbond_x,
      d_f_nbond_y,
      d_f_nbond_z,
      d_f_slow_x,
      d_f_slow_y,
      d_f_slow_z,
      d_unsortOrder,
      myLattice,
      patchData->d_queues, 
      patchData->d_queueCounters, 
      d_tbcatomic, 
      stream
  );
  if(mGpuOn){
#ifndef NAMD_NCCL_ALLREDUCE
    // JM - Awful: We need to busy wait inside accumulateForceToSOA instead
    //ncclBroadcast(d_barrierFlag, d_barrierFlag, 1, ncclChar, 
    //  0, deviceCUDA->getNcclComm(), stream);
    std::vector<int> atom_counts;
    for (int i = 0; i < deviceCUDA->getDeviceCount(); i++) {
      atom_counts.push_back(patchData->devData[i].numAtomsHome);
    }
    CUDASequencerKernel->mergeForcesFromPeers(
      deviceIndex, 
      maxForceNumber, 
      myLattice, 
      numPatchesHomeAndProxy,
      numPatchesHome, 
      this->d_peer_fb_x, 
      this->d_peer_fb_y, 
      this->d_peer_fb_z,
      this->d_peer_fn_x, 
      this->d_peer_fn_y, 
      this->d_peer_fn_z, 
      this->d_peer_fs_x, 
      this->d_peer_fs_y, 
      this->d_peer_fs_z,
      // patchData->devData[deviceCUDA->getPmeDevice()].f_slow,
      patchData->devData[deviceCUDA->getPmeDeviceIndex()].f_slow,
      patchData->devData[deviceIndex].d_localPatches,
      patchData->devData[deviceIndex].d_peerPatches,
      atom_counts,
      stream
    );
#else
    int numReducedAtoms = (3 * (maxForceNumber+1)) * numAtoms;
    ncclAllReduce(d_f_raw, d_f_raw, numReducedAtoms, ncclDouble, ncclSum, deviceCUDA->getNcclComm(), stream );
#endif
  }
  // do external forces calculation
  calculateExternalForces(step, maxForceNumber, doEnergy, doVirial);
#if 0
  cudaCheck(cudaDeviceSynchronize());
  if(true || deviceID == 0){
    char prefix[10];
    snprintf(prefix, 10, "step-%d",step);
    this->printSOAForces(prefix);
  }
#endif
  
}

void SequencerCUDA::setRescalePairlistTolerance(const bool val) {
  rescalePairlistTolerance = val;
}

void SequencerCUDA::launch_part1(
  int step,
  double         dt_normal,
  double         dt_nbond,
  double         dt_slow,
  double         velrescaling,
  const double   maxvel2,
  Tensor         &factor,
  Vector         &origin,
  Lattice        &lattice,
  int            reassignVelocitiesStep,
  int            langevinPistonStep,
  int            berendsenPressureStep,
  int            maxForceNumber,
  const int      copyIn,
  const int      savePairlists,
  const int      usePairlists,
  const bool     doEnergy)
{
  PatchMap* patchMap = PatchMap::Object();
  // Aggregate data from all patches
  cudaCheck(cudaSetDevice(deviceID));
  this->maxvel2 = maxvel2;
  const bool doVirial = simParams->langevinPistonOn || simParams->berendsenPressureOn;
  const bool doFixed = simParams->fixedAtomsOn;
  // JM: for launch_part1: 
  //     copyIn:  first call
  myLattice = lattice;
  if(reassignVelocitiesStep)
    {
      const int reassignFreq = simParams->reassignFreq;
      BigReal newTemp = simParams->reassignTemp;
      newTemp += ( step / reassignFreq ) * simParams->reassignIncr;
      if ( simParams->reassignIncr > 0.0 ) {
        if ( newTemp > simParams->reassignHold && simParams->reassignHold > 0.0 )
          newTemp = simParams->reassignHold;
      } else {
        if ( newTemp < simParams->reassignHold )
          newTemp = simParams->reassignHold;
      }
      const BigReal kbT = BOLTZMANN * newTemp;

      CUDASequencerKernel->reassignVelocities(
      dt_normal, simParams->fixedAtomsOn, d_atomFixed,
      d_gaussrand_x, d_gaussrand_y, d_gaussrand_z,
      d_vel_x, d_vel_y, d_vel_z,
      d_recipMass, kbT,
      numAtomsHome, numAtomsHome, 0,
      curandGen, stream);
    }

  // scale the position for berendsen Pressure Controller
  if(berendsenPressureStep) {
    cudaTensor cuFactor;
    cudaVector cuOrigin;
    COPY_CUDATENSOR(factor, cuFactor);
    COPY_CUDAVECTOR(origin, cuOrigin);
    CUDASequencerKernel->scaleCoordinateWithFactor(
            d_pos_x, d_pos_y, d_pos_z, d_mass, d_hydrogenGroupSize,
            cuFactor, cuOrigin, simParams->useGroupPressure, numAtomsHome, stream);
  }

  if(!langevinPistonStep){
    // kernel fusion here
    // JM TODO: Fuse kernels for the langevin thermostat
    CUDASequencerKernel->velocityVerlet1(
      doFixed, patchData->flags.step, 0.5, dt_normal, dt_nbond,
      dt_slow, velrescaling, d_recipMass,
      d_vel_x, d_vel_y, d_vel_z, maxvel2, killme, d_pos_x, d_pos_y, d_pos_z,
      pos_x, pos_y, pos_z, d_f_normal_x, d_f_normal_y, d_f_normal_z,
      d_f_nbond_x, d_f_nbond_y, d_f_nbond_z, d_f_slow_x, d_f_slow_y, d_f_slow_z, 
      d_atomFixed, numAtomsHome, maxForceNumber, stream);
  }else{
    // Zero-out force buffers here
    CUDASequencerKernel->addForceToMomentum(
      doFixed, 0.5, dt_normal, dt_nbond, dt_slow, velrescaling,
      d_recipMass,
      d_f_normal_x, d_f_normal_y, d_f_normal_z,
      d_f_nbond_x, d_f_nbond_y, d_f_nbond_z,
      d_f_slow_x, d_f_slow_y, d_f_slow_z,
      d_vel_x, d_vel_y, d_vel_z, d_atomFixed,
      numAtomsHome, maxForceNumber, stream);

    maximumMove(maxvel2, numAtomsHome);
    cudaTensor cuFactor;
    cudaVector cuOrigin;
    COPY_CUDATENSOR(factor, cuFactor);
    COPY_CUDAVECTOR(origin, cuOrigin);
    double velFactor_x = namd_reciprocal(factor.xx);
    double velFactor_y = namd_reciprocal(factor.yy);
    double velFactor_z = namd_reciprocal(factor.zz);

    CUDASequencerKernel->addVelocityToPosition(
        simParams->fixedAtomsOn, 0.5*dt_normal, d_atomFixed,
        d_vel_x, d_vel_y, d_vel_z,
        d_pos_x, d_pos_y, d_pos_z,
        pos_x, pos_y, pos_z, numAtomsHome, false, stream);
    CUDASequencerKernel->langevinPiston(
        simParams->fixedAtomsOn, d_atomFixed,
        d_groupFixed, d_transform, lattice,
        d_fixedPosition_x, d_fixedPosition_y, d_fixedPosition_z,
        d_pos_x, d_pos_y, d_pos_z, d_vel_x, d_vel_y, d_vel_z,
        d_mass, d_hydrogenGroupSize,
        cuFactor, cuOrigin, velFactor_x, velFactor_y, velFactor_z,
        simParams->useGroupPressure, numAtomsHome, stream);
    CUDASequencerKernel->addVelocityToPosition(
        simParams->fixedAtomsOn, 0.5*dt_normal, d_atomFixed,
        d_vel_x, d_vel_y, d_vel_z,
        d_pos_x, d_pos_y, d_pos_z,
        pos_x, pos_y, pos_z, numAtomsHome, false, stream);
  }
  if(mGpuOn && SMDKernel)
    {
      // compute distributed center of mass for groups of atoms
      SMDKernel->computeCOMMGpu(lattice, d_mass, d_pos_x, d_pos_y, d_pos_z,
                                d_transform, stream);
    }
  if(mGpuOn && groupRestraintsKernel)
    {
      groupRestraintsKernel->doCOM_mgpu(lattice, d_transform,
                                        d_mass, d_pos_x, d_pos_y, d_pos_z,
                                        stream);
    }

  // JM: Recalculate centers of mass if energy calculation or langevinPistonOn
  if( (doEnergy || doVirial) ) {
    CUDASequencerKernel->centerOfMass(
      d_pos_x, d_pos_y, d_pos_z,
      d_rcm_x, d_rcm_y, d_rcm_z, d_mass, 
      d_hydrogenGroupSize, numAtomsHome, stream);
    CUDASequencerKernel->centerOfMass(
      d_vel_x, d_vel_y, d_vel_z,
      d_vcm_x, d_vcm_y, d_vcm_z, d_mass, 
      d_hydrogenGroupSize, numAtomsHome, stream);
  }

  const double charge_scaling = sqrt(COULOMB * ComputeNonbondedUtil::scaling *
     ComputeNonbondedUtil::dielectric_1);
  // We need to find doNbond and doSlow for upcoming step
  bool doNbond = patchData->flags.doNonbonded;
  bool doSlow = patchData->flags.doFullElectrostatics;

  bool doFEP = false;
  bool doTI = false;
  bool doAlchDecouple = false;
  bool doAlchSoftCore = false;
  if (simParams->alchOn) {
    if (simParams->alchFepOn) doFEP = true;
    if (simParams->alchThermIntOn) doTI = true;
    if (simParams->alchDecouple) doAlchDecouple = true;
    if (simParams->alchElecLambdaStart > 0) doAlchSoftCore = true;
  }
  if ( ! savePairlists ) {

    double minSize = simParams->patchDimension - simParams->margin;
    double sysdima = lattice.a_r().unit() * lattice.a();
    double sysdimb = lattice.b_r().unit() * lattice.b();
    double sysdimc = lattice.c_r().unit() * lattice.c();
    // Let's pass migrationInfo here

    CUDASequencerKernel->PairListMarginCheck(numPatchesHome,
        patchData->devData[deviceIndex].d_localPatches,
        d_pos_x, d_pos_y, d_pos_z, d_posSave_x, d_posSave_y, d_posSave_z,
        d_awayDists, 
        myLattice, myLatticeOld, 
        d_patchMin, d_patchMax, d_patchCenter, 
        d_mInfo, 
        d_tbcatomic, simParams->pairlistTrigger,
        simParams->pairlistGrow, simParams->pairlistShrink,
        d_patchMaxAtomMovement, patchMaxAtomMovement,
        d_patchNewTolerance, patchNewTolerance,
        minSize, simParams->cutoff, sysdima, sysdimb, sysdimc,
        h_marginViolations,
        h_periodicCellSmall,
        rescalePairlistTolerance,
        isPeriodic, stream);
    rescalePairlistTolerance = false;
  }
  else {
    rescalePairlistTolerance = true;
  }

  if(mGpuOn){
    // Synchonize device before node barrier
    cudaCheck(cudaStreamSynchronize(stream));
  }
}

void SequencerCUDA::launch_part11(
  double         dt_normal,
  double         dt_nbond,
  double         dt_slow,
  double         velrescaling,
  const double   maxvel2,
  Tensor         &factor,
  Vector         &origin,
  Lattice        &lattice, 
  int            langevinPistonStep,
  int            maxForceNumber,
  const int      copyIn,
  const int      savePairlists,
  const int      usePairlists, 
  const bool     doEnergy)
{
  const bool doVirial = simParams->langevinPistonOn;
  const double charge_scaling = sqrt(COULOMB * ComputeNonbondedUtil::scaling *
     ComputeNonbondedUtil::dielectric_1);
  // We need to find doNbond and doSlow for upcoming step
  bool doNbond = patchData->flags.doNonbonded;
  bool doSlow = patchData->flags.doFullElectrostatics;

  bool doFEP = false;
  bool doTI = false;
  bool doAlchDecouple = false;
  bool doAlchSoftCore = false;
  if (simParams->alchOn) {
    if (simParams->alchFepOn) doFEP = true;
    if (simParams->alchThermIntOn) doTI = true;
    if (simParams->alchDecouple) doAlchDecouple = true;
    if (simParams->alchElecLambdaStart > 0) doAlchSoftCore = true;
  }

  submitHalf(numAtomsHome, 1, doEnergy || doVirial);

  // Updating numerical flags 
  NAMD_EVENT_START(1, NamdProfileEvent::CPY_PATCHFLAGS);
  this->update_patch_flags();
  NAMD_EVENT_STOP(1, NamdProfileEvent::CPY_PATCHFLAGS);

  finish_part1(copyIn, patchList[0]->flags.savePairlists, 
    patchList[0]->flags.usePairlists);
}


void SequencerCUDA::launch_set_compute_positions() {

  const double charge_scaling = sqrt(COULOMB * ComputeNonbondedUtil::scaling *
     ComputeNonbondedUtil::dielectric_1);
  // We need to find doNbond and doSlow for upcoming step
  bool doNbond = patchData->flags.doNonbonded;
  bool doSlow = patchData->flags.doFullElectrostatics;

  bool doFEP = false;
  bool doTI = false;
  bool doAlchDecouple = false;
  bool doAlchSoftCore = false;
  if (simParams->alchOn) {
    if (simParams->alchFepOn) doFEP = true;
    if (simParams->alchThermIntOn) doTI = true;
    if (simParams->alchDecouple) doAlchDecouple = true;
    if (simParams->alchElecLambdaStart > 0) doAlchSoftCore = true;
  }
  bool doGlobal = simParams->tclForcesOn || simParams->colvarsOn || simParams->IMDon;
  // Set the positions of lone pairs before copying to NB buffers
  if (Node::Object()->molecule->is_lonepairs_psf) {
    lonepairsKernel->reposition(d_pos_x, d_pos_y, d_pos_z, stream);
  }

  bool usePatchPme = false;
  if (deviceCUDA->getIsPmeDevice() && doSlow) {
    // This will check if the current lattice is compatible with the patch-level PME kernels
    // This needs to be redone every time the lattice changes, the results are stored in
    // the cudaPme object, and the overall compatibility can be computed with the compatible()
    // function.
    //
    // The behavior of set compute positions PME is different depending on the kernels being used,
    // so that value needs to be passed to the kernel object
    ComputeCUDAMgr* cudaMgr = ComputeCUDAMgr::getComputeCUDAMgr();
    CudaPmeOneDevice* cudaPme =  cudaMgr->getCudaPmeOneDevice();
    cudaPme->checkPatchLevelLatticeCompatibilityAndComputeOffsets(
      myLattice,
      getNumPatchesHome(),
      patchData->devData[deviceCUDA->getDeviceIndex()].d_localPatches,
      getHostPatchMin(),
      getHostPatchMax(),
      getHostAwayDists()
    );
    usePatchPme = cudaPme->patchLevelPmeData.compatible();
  }

  if (1) {
    //fprintf(stderr, "calling set_compute_positions() ****************************************\n");
    //fprintf(stderr, "calling set_compute_positions\n");
    //fprintf(stderr, "doNbond=%d  doSlow=%d\n", doNbond, doSlow);
    std::vector<int> atom_counts;
    for (int i = 0; i < deviceCUDA->getDeviceCount(); i++) {
      atom_counts.push_back(patchData->devData[i].numAtomsHome);
    }
    CUDASequencerKernel->set_compute_positions(
                  deviceIndex, 
                  deviceCUDA->getIsPmeDevice(), 
                  nDevices, 
                  numPatchesHomeAndProxy, numPatchesHome, doNbond, doSlow, 
                  doFEP, doTI, doAlchDecouple, doAlchSoftCore, !usePatchPme,
#ifdef NAMD_NCCL_ALLREDUCE
                  (mGpuOn) ? d_posNew_x: d_pos_x,
                  (mGpuOn) ? d_posNew_y: d_pos_y,
                  (mGpuOn) ? d_posNew_z: d_pos_z,
#else
                  d_pos_x,
                  d_pos_y,
                  d_pos_z,
                  d_peer_pos_x, // passes double-pointer if mgpuOn
                  d_peer_pos_y,
                  d_peer_pos_z,
                  d_peer_charge,
                  d_peer_partition,
#endif
                  d_charge, d_partition, charge_scaling,
                  d_patchCenter,
                  patchData->devData[deviceIndex].slow_patchPositions,
                  patchData->devData[deviceIndex].slow_pencilPatchIndex, patchData->devData[deviceIndex].slow_patchID, 
                  d_sortOrder, myLattice,
                  (float4*) patchData->devData[deviceIndex].nb_datoms, patchData->devData[deviceIndex].b_datoms,
                  (float4*)patchData->devData[deviceIndex].s_datoms, patchData->devData[deviceIndex].s_datoms_partition, 
                  Node::Object()->molecule->numAtoms,
                  patchData->devData[deviceIndex].d_localPatches,
                  patchData->devData[deviceIndex].d_peerPatches,
                  atom_counts,
                  stream);
    // For global forces, copy the coordinate to host with kernel overlap
    if (doGlobal) {
      NAMD_EVENT_START(1, NamdProfileEvent::GM_CPY_POSITION);
      //      CkPrintf("WARNING this probably needs to be changed for multihost\n");
      copyPositionsToHost_direct();
      //copyPositionsAndVelocitiesToHost(1,0);
      NAMD_EVENT_STOP(1, NamdProfileEvent::GM_CPY_POSITION);
    }
  }
}

void SequencerCUDA:: finish_part1( const int copyIn,
                                   const int savePairlists,
                                   const int usePairlists)
{
  // JM: If we're not in a migration step, let's overlap the  flagging the
  //     positions before we synchronize the stream to lessen the compute
  //     launch overhead
  // Hopefully we will see some overlap in this region
  //
  // TODO: We can just call this a different function and start calling positionsReady
  // if we're not on a migration step, so that we can overlap some of the work with the kernels
  // before we synchronize, we can clear the device memory
  // sets the tileListStat for the nbondKernel
  cudaCheck(cudaStreamSynchronize(stream));

  // Checks if periodic cell became too small
  if(*h_periodicCellSmall){
    NAMD_die("Periodic cell has become too small for original patch grid!\n"
      "Possible solutions are to restart from a recent checkpoint,\n"
      "increase margin, or disable useFlexibleCell for liquid simulation.");
  }

  if (killme[0]) {
    const Molecule* mol = Node::Object()->molecule;
    // Found at least one atom that is moving too fast.
    // Terminating, so loop performance below doesn't matter.
    // Loop does not vectorize
    double *vel_x, *vel_y, *vel_z;
    std::vector<int> id;
    std::vector<int> patchIDofAtoms(numAtomsHome);
    allocate_host<double>(&vel_x, numAtomsHome);
    allocate_host<double>(&vel_y, numAtomsHome);
    allocate_host<double>(&vel_z, numAtomsHome);
    copy_DtoH_sync<double>(d_vel_x, vel_x, numAtomsHome);
    copy_DtoH_sync<double>(d_vel_y, vel_y, numAtomsHome);
    copy_DtoH_sync<double>(d_vel_z, vel_z, numAtomsHome);
    // Update the id array from patchDataSOA
    size_t offset = 0;
    // TODO: Does this work for GPU atom migration?
    std::vector<HomePatch*>& homePatches = patchData->devData[deviceIndex].patches;
    // std::vector<int> patchIDtoIndex(numPatchesHome);
    for (int i = 0; i < numPatchesHome; i++) {
      HomePatch *patch = homePatches[i];
      PatchDataSOA& current = patchList[i]->patchDataSOA;
      const int numPatchAtoms = current.numAtoms;
      id.resize(numPatchAtoms + id.size());
      for(int j = 0; j < numPatchAtoms; j++){
        if (!simParams->useDeviceMigration) {
          id[offset + j] = current.id[j];
        }
        patchIDofAtoms[offset + j] = patch->getPatchID();
      }
      offset += numPatchAtoms;
    }
    if (simParams->useDeviceMigration) {
      id.resize(numAtomsHome);
      copy_DtoH_sync<int>(d_idMig, id.data(), numAtomsHome);
    }
    int cnt = 0;
    for (int i=0;  i < numAtomsHome;  i++) {
      BigReal vel2 =
        vel_x[i] * vel_x[i] + vel_y[i] * vel_y[i] + vel_z[i] * vel_z[i];
      if (vel2 > maxvel2) {
        ++cnt;
        iout << iERROR << " velocity is "
             << PDBVELFACTOR * vel_x[i] << " "
             << PDBVELFACTOR * vel_y[i] << " "
             << PDBVELFACTOR * vel_z[i]
             << " (limit is "
             << ( PDBVELFACTOR * sqrt(maxvel2) ) << ", atom ID "
             << id[i]+1
             // XXX: TODO: mol->get_atomtype only works on a single-node
             << " of type " << mol->get_atomtype(id[i])
             << " in patch " << patchIDofAtoms[i]
             << " on PE " << CkMyPe()
             << " with " << patchList[globalToLocalID[patchIDofAtoms[i]]]->patchDataSOA.numAtoms
             << " atoms)\n" << endi;
      }
    }
    iout << iERROR << "Atoms moving too fast at timestep " << patchList[0]->flags.step <<
      "; simulation has become unstable ("
      << cnt << " atoms on pe " << CkMyPe() << ", GPU " << deviceID << ").\n" << endi;
    if (simParams->crashOutputFlag & NAMD_CRASH_ATOM_TOO_FAST) {
      double *pos_x, *pos_y, *pos_z;
      allocate_host<double>(&pos_x, numAtomsHome);
      allocate_host<double>(&pos_y, numAtomsHome);
      allocate_host<double>(&pos_z, numAtomsHome);
      copy_DtoH_sync<double>(d_pos_x, pos_x, numAtomsHome);
      copy_DtoH_sync<double>(d_pos_y, pos_y, numAtomsHome);
      copy_DtoH_sync<double>(d_pos_z, pos_z, numAtomsHome);
      // Save the positions and velocities to a file for debugging
      const std::string outfilename =
        std::string(simParams->crashFilename) + "." +
        std::to_string(deviceIndex);
      std::ofstream ofs_crash_dump(outfilename.c_str());
      ofs_crash_dump << "atom,r_x,r_y,r_z,v_x,v_y,v_z\n";
      for (int i=0;  i < numAtomsHome;  i++) {
        ofs_crash_dump << id[i]+1 << ","
                       << pos_x[i] << ","
                       << pos_y[i] << ","
                       << pos_z[i] << ","
                       << PDBVELFACTOR * vel_x[i] << ","
                       << PDBVELFACTOR * vel_y[i] << ","
                       << PDBVELFACTOR * vel_z[i] << "\n";
      }
      ofs_crash_dump.flush();
      ofs_crash_dump.close();
      iout << iWARN << "PE " << CkMyPe() << ", GPU " << deviceID
           << ": the atom positions and velocities have been written to "
           << outfilename << "\n" << endi;
      deallocate_host<double>(&pos_x);
      deallocate_host<double>(&pos_y);
      deallocate_host<double>(&pos_z);
    }
    deallocate_host<double>(&vel_x);
    deallocate_host<double>(&vel_y);
    deallocate_host<double>(&vel_z);
    NAMD_die("SequencerCUDA: Atoms moving too fast");
  }
  else{
    // submitHalf reductions
    Tensor reduction_virial;
    Tensor reduction_intVirialNormal;
    COPY_CUDATENSOR(virial_half[0], reduction_virial);
    COPY_CUDATENSOR(intVirialNormal_half[0], reduction_intVirialNormal);
    reduction->item(REDUCTION_HALFSTEP_KINETIC_ENERGY) += (kineticEnergy_half[0] * 0.25);
    // Haochuan: the tensor is not symmetric when there are fixed atoms
    if (!simParams->fixedAtomsOn) tensor_enforce_symmetry(reduction_virial);
    reduction_virial *= 0.5;
    ADD_TENSOR_OBJECT(reduction,REDUCTION_VIRIAL_NORMAL,reduction_virial);
    // fprintf(stderr, "GPU calculated internal kinetic energy = %lf\n", intKineticEnergy_half);
    reduction->item(REDUCTION_INT_HALFSTEP_KINETIC_ENERGY)
      += (intKineticEnergy_half[0] * 0.25);
    reduction_intVirialNormal *= 0.5;
    ADD_TENSOR_OBJECT(reduction, REDUCTION_INT_VIRIAL_NORMAL,
                      reduction_intVirialNormal);
    int migration = (h_marginViolations[0] != 0) ? 1 :0; // flags migration as TRUE if margin violation occured
    // if(migration != 0 ) fprintf(stderr, "DEV[%d] = MIGRATION[%d]\n", deviceID, migration);
    patchData->migrationFlagPerDevice[deviceIndex] = migration; // Saves the updated migration flag
    h_marginViolations[0] = 0;
  }
}

void SequencerCUDA::copyPositionsAndVelocitiesToHost(
  bool copyOut, const int doGlobal){
  //    CkPrintf("copy positions and velocities to host copyout %d doGlobal %d\n", copyOut, doGlobal);
  if(copyOut){
    CProxy_PatchData cpdata(CkpvAccess(BOCclass_group).patchData);
    patchData = cpdata.ckLocalBranch();
    std::vector<CudaPeerRecord>& myPeerPatches = patchData->devData[deviceIndex].h_peerPatches;
    std::vector<CudaLocalRecord>& localPatches = patchData->devData[deviceIndex].h_localPatches;
    std::vector<HomePatch*>& homePatches = patchData->devData[deviceIndex].patches;
    const int numAtomsToCopy = numAtomsHome;
    copy_DtoH<double>(d_vel_x, vel_x, numAtomsToCopy, stream);
    copy_DtoH<double>(d_vel_y, vel_y, numAtomsToCopy, stream);
    copy_DtoH<double>(d_vel_z, vel_z, numAtomsToCopy, stream);
    if (!doGlobal) {
      // We already copied coordinate if we have global forces
      copy_DtoH<double>(d_pos_x, pos_x, numAtomsToCopy, stream);
      copy_DtoH<double>(d_pos_y, pos_y, numAtomsToCopy, stream);
      copy_DtoH<double>(d_pos_z, pos_z, numAtomsToCopy, stream);
    }
    cudaCheck(cudaDeviceSynchronize());

    for(int i = 0; i < homePatches.size(); i++){

      // TODO do we need to copy proxy patches as well
      PatchDataSOA& current = homePatches[i]->patchDataSOA;
      const int numPatchAtoms = localPatches[i].numAtoms;
      const int offset = localPatches[i].bufferOffset;
      memcpy(current.vel_x, vel_x + offset, numPatchAtoms*sizeof(double));
      memcpy(current.vel_y, vel_y + offset, numPatchAtoms*sizeof(double));
      memcpy(current.vel_z, vel_z + offset, numPatchAtoms*sizeof(double));
      if (!doGlobal) {
        // We already copied coordinate if we have global forces
        memcpy(current.pos_x, pos_x + offset, numPatchAtoms*sizeof(double));
        memcpy(current.pos_y, pos_y + offset, numPatchAtoms*sizeof(double));
        memcpy(current.pos_z, pos_z + offset, numPatchAtoms*sizeof(double));
      }
    }
  }
}


void SequencerCUDA::copyPositionsToHost(){
  //    CkPrintf("copy positions to host \n");
    CProxy_PatchData cpdata(CkpvAccess(BOCclass_group).patchData);
    patchData = cpdata.ckLocalBranch();
    std::vector<CudaPeerRecord>& myPeerPatches = patchData->devData[deviceIndex].h_peerPatches;
    std::vector<CudaLocalRecord>& localPatches = patchData->devData[deviceIndex].h_localPatches;
    std::vector<HomePatch*>& homePatches = patchData->devData[deviceIndex].patches;
    
    const int numAtomsToCopy = numAtomsHome;
    // We already copied coordinate if we have global forces
    copy_DtoH<double>(d_pos_x, pos_x, numAtomsToCopy, stream);
    copy_DtoH<double>(d_pos_y, pos_y, numAtomsToCopy, stream);
    copy_DtoH<double>(d_pos_z, pos_z, numAtomsToCopy, stream);
    cudaCheck(cudaDeviceSynchronize());

    for(int i = 0; i < homePatches.size(); i++){

      // TODO do we need to copy proxy patches as well
      PatchDataSOA& current = homePatches[i]->patchDataSOA;
      const int numPatchAtoms = localPatches[i].numAtoms;
      const int offset = localPatches[i].bufferOffset;
      memcpy(current.pos_x, pos_x + offset, numPatchAtoms*sizeof(double));
      memcpy(current.pos_y, pos_y + offset, numPatchAtoms*sizeof(double));
      memcpy(current.pos_z, pos_z + offset, numPatchAtoms*sizeof(double));
    }
}

void SequencerCUDA::update_patch_flags()
{
  // int pairlists = 1;
  int pairlists = (patchData->flags.step < simParams->N);
  for (int i=0;  i < numPatchesHome;  i++) {
    HomePatch *patch = patchList[i];
    patch->flags.copyIntFlags(patchData->flags); // copy global flags
  }
}

void SequencerCUDA::updatePairlistFlags(const int doMigration){
  int pairlists = patchList[0]->flags.step < simParams->N; 
  for(int i = 0; i < numPatchesHome; i++){
  //for(int i = 0; i < numPatches; i++){
    HomePatch *patch = patchList[i];
    Sequencer *seq = patch->sequencer;
    // the following logic is duplicated from Sequencer::runComputeObjects
    // Migrations always invalidates pairlists
    if (doMigration) {
      seq->pairlistsAreValid = 0;
    }
    if (seq->pairlistsAreValid &&
      ( patch->flags.doFullElectrostatics || ! simParams->fullElectFrequency )
        && (seq->pairlistsAge > seq->pairlistsAgeLimit) ) {
        seq->pairlistsAreValid = 0;
    }
    patch->flags.usePairlists  = pairlists ||  seq->pairlistsAreValid;
    patch->flags.savePairlists = pairlists && !seq->pairlistsAreValid;
    if(patch->flags.savePairlists){
      // We need to rebuild pairlists -> reset tolerance values
      patch->flags.pairlistTolerance = patchList[i]->doPairlistCheck_newTolerance; // update pairListTolerance
      patch->flags.maxAtomMovement = 0;
      patch->doPairlistCheck_newTolerance *= (1 - simParams->pairlistShrink);
    }else if(patch->flags.usePairlists){
      // We can keep going with the existing pairlists -> update tolerances
      patch->flags.maxAtomMovement = patchMaxAtomMovement[i];
      patch->doPairlistCheck_newTolerance = patchNewTolerance[i];
    }else{
      // End of simulation
      patch->flags.maxAtomMovement=99999.;
      patch->flags.pairlistTolerance = 0.;
    }
  }
  if(patchList[0]->flags.savePairlists){
    // Backs up d_posSave_* for pairlistCheck
    copy_DtoD<double>(d_pos_x, d_posSave_x, numAtomsHome, stream);
    copy_DtoD<double>(d_pos_y, d_posSave_y, numAtomsHome, stream);
    copy_DtoD<double>(d_pos_z, d_posSave_z, numAtomsHome, stream);
    myLatticeOld = myLattice;
  }
}

void SequencerCUDA::finish_patch_flags(int migration)
{
  for (int i=0;  i < numPatchesHome;  i++) {
    HomePatch *patch = patchList[i];
    Sequencer *seq = patch->sequencer;
    if (patch->flags.savePairlists && patch->flags.doNonbonded) {
      seq->pairlistsAreValid = 1;
      seq->pairlistsAge = 0;
    }
    if (seq->pairlistsAreValid /* && ! pressureStep */) {
      ++(seq->pairlistsAge);
    }
  }
}


void SequencerCUDA::launch_part2(
  const int     doMCPressure,
  double        dt_normal,
  double        dt_nbond,
  double        dt_slow,
  Vector        &origin,
  int           step,
  int           maxForceNumber,
  const int     langevinPistonStep,
  const int     copyIn,
  const int     copyOut,
  const int     doGlobal,
  const bool    doEnergy)
{
  PatchMap* patchMap = PatchMap::Object();
  Tensor localVirial;
  //cudaTensor h_rigidVirial;
  bool doNbond = false;
  bool doSlow  = false;
  cudaCheck(cudaSetDevice(deviceID));
  const int doVirial = simParams->langevinPistonOn || simParams->berendsenPressureOn;
  const int is_lonepairs_psf = Node::Object()->molecule->is_lonepairs_psf;
  // const int doVirial = langevinPistonStep;
  // JM: For launch_part2:
  //   copyIn   = migration steps

  reduction->item(REDUCTION_ATOM_CHECKSUM) += numAtomsHome;

  if(mGpuOn){
#ifdef NAMD_NCCL_ALLREDUCE
    cudaCheck(cudaMemset(d_f_raw, 0, sizeof(double)*numAtomsHomeAndProxy*3*(maxForceNumber+1)));
#endif
  }

  if(!simParams->langevinOn && !simParams->eFieldOn && !simParams->constraintsOn &&
    !simParams->SMDOn && !simParams->groupRestraintsOn && !doMCPressure &&
     !simParams->mgridforceOn && ! simParams->gridforceOn && !mGpuOn &&
     !simParams->consForceOn &&
    (simParams->watmodel == WaterModel::TIP3) &&
    (!is_lonepairs_psf)){
    CUDASequencerKernel->accumulate_force_kick(
      simParams->fixedAtomsOn,
      doGlobal,                                        
      simParams->useCudaGlobal,
      maxForceNumber,
      numPatchesHomeAndProxy,
      patchData->devData[deviceIndex].d_localPatches,
      patchData->devData[deviceIndex].f_bond,
      patchData->devData[deviceIndex].f_bond_nbond,
      patchData->devData[deviceIndex].f_bond_slow,
      patchData->devData[deviceIndex].forceStride,
      patchData->devData[deviceIndex].f_nbond,
      patchData->devData[deviceIndex].f_nbond_slow,
      patchData->devData[deviceIndex].f_slow,
      d_f_global_x,
      d_f_global_y,
      d_f_global_z,
      d_f_normal_x,
      d_f_normal_y,
      d_f_normal_z,
      d_f_nbond_x,
      d_f_nbond_y,
      d_f_nbond_z,
      d_f_slow_x,
      d_f_slow_y,
      d_f_slow_z,
      d_vel_x,
      d_vel_y,
      d_vel_z,
      d_recipMass,
      d_atomFixed,
      dt_normal, 
      dt_nbond, 
      dt_slow, 
      1.0, 
      d_unsortOrder,
      myLattice,
      stream
      );
  }else{
    CUDASequencerKernel->accumulateForceToSOA(
      doGlobal,
      simParams->useCudaGlobal,
      maxForceNumber,
      numPatchesHomeAndProxy,
      nDevices,
      patchData->devData[deviceIndex].d_localPatches,
      patchData->devData[deviceIndex].f_bond,
      patchData->devData[deviceIndex].f_bond_nbond,
      patchData->devData[deviceIndex].f_bond_slow,
      patchData->devData[deviceIndex].forceStride,
      patchData->devData[deviceIndex].f_nbond,
      patchData->devData[deviceIndex].f_nbond_slow,
      patchData->devData[deviceIndex].f_slow,
      d_f_global_x,
      d_f_global_y,
      d_f_global_z,
      d_f_normal_x,
      d_f_normal_y,
      d_f_normal_z,
      d_f_nbond_x,
      d_f_nbond_y,
      d_f_nbond_z,
      d_f_slow_x,
      d_f_slow_y,
      d_f_slow_z,
      d_unsortOrder,
      myLattice,
      patchData->d_queues, 
      patchData->d_queueCounters, 
      d_tbcatomic, 
      stream
    );

  }

  if (mGpuOn) {
    // Synchonize device before node barrier
    cudaCheck(cudaDeviceSynchronize());
  }
}

// launch_part2 is broken into 2 part to support MC barostat
void SequencerCUDA::launch_part3(
  const int     doMCPressure,
  double        dt_normal,
  double        dt_nbond,
  double        dt_slow,
  Vector        &origin,
  int           step,
  int           maxForceNumber,
  const bool    requestGlobalForces,
  const int     doGlobalStaleForces,
  const bool    forceRequestedGPU,
  const int     copyIn,
  const int     copyOut,
  const bool    doEnergy,
  const bool    requestForcesOutput)
{
  const int doVirial = simParams->langevinPistonOn || simParams->berendsenPressureOn;
  const bool doFixed = simParams->fixedAtomsOn;
  const double velrescaling = 1;  // no rescaling

  if(simParams->langevinOn || simParams->eFieldOn || simParams->constraintsOn ||
    simParams->SMDOn || simParams->groupRestraintsOn || requestGlobalForces || simParams->gridforceOn|| simParams->mgridforceOn || mGpuOn || simParams->consForceOn ||
    (simParams->watmodel != WaterModel::TIP3) ||
    Node::Object()->molecule->is_lonepairs_psf){
    if(mGpuOn){
#ifndef NAMD_NCCL_ALLREDUCE
    // JM - Awful: We need to busy wait inside accumulateForceToSOA instead
    //ncclBroadcast(d_barrierFlag, d_barrierFlag, 1, ncclChar, 
    //  0, deviceCUDA->getNcclComm(), stream);

    std::vector<int> atom_counts;
    for (int i = 0; i < deviceCUDA->getDeviceCount(); i++) {
      atom_counts.push_back(patchData->devData[i].numAtomsHome);
    }
    CUDASequencerKernel->mergeForcesFromPeers(
      deviceIndex, 
      maxForceNumber, 
      myLattice, 
      numPatchesHomeAndProxy,
      numPatchesHome, 
      this->d_peer_fb_x, 
      this->d_peer_fb_y, 
      this->d_peer_fb_z,
      this->d_peer_fn_x, 
      this->d_peer_fn_y, 
      this->d_peer_fn_z, 
      this->d_peer_fs_x, 
      this->d_peer_fs_y, 
      this->d_peer_fs_z,
      // patchData->devData[deviceCUDA->getPmeDevice()].f_slow,
      patchData->devData[deviceCUDA->getPmeDeviceIndex()].f_slow,
      patchData->devData[deviceIndex].d_localPatches,
      patchData->devData[deviceIndex].d_peerPatches,
      atom_counts,
      stream
    );
#else
    int numReducedAtoms = (3 * (maxForceNumber+1)) * numAtoms;
    ncclAllReduce(d_f_raw, d_f_raw, numReducedAtoms, ncclDouble, ncclSum, deviceCUDA->getNcclComm(), stream );
#endif
    }
    if(doVirial && doGlobalStaleForces)
      {
        memset(&extVirial[EXT_GLOBALMTS], 0, sizeof(cudaTensor));
        memset(&extForce[EXT_GLOBALMTS], 0, sizeof(double3));
        computeGlobalMasterVirial(
                                numPatchesHomeAndProxy,
                                numAtomsHome,
                                patchData->devData[deviceIndex].d_localPatches,
                                d_pos_x,
                                d_pos_y,
                                d_pos_z,
                                d_transform,
                                d_f_global_x,
                                d_f_global_y,
                                d_f_global_z,
                                &d_extForce[EXT_GLOBALMTS],
                                &extForce[EXT_GLOBALMTS],
                                &d_extVirial[EXT_GLOBALMTS],
                                &extVirial[EXT_GLOBALMTS],
                                myLattice,
                                d_tbcatomic,
                                stream);
      }
    calculateExternalForces(step, maxForceNumber, doEnergy, doVirial);
#if 0
  cudaCheck(cudaDeviceSynchronize());
  if(true || deviceID == 0){
    char prefix[10];
    snprintf(prefix, 10, "step-%d",step);
    this->printSOAForces(prefix);
  }
#endif
    
  }

  if (simParams->langevinOn) {
    CUDASequencerKernel->langevinVelocitiesBBK1(
      dt_normal, d_langevinParam, d_vel_x, d_vel_y, d_vel_z, numAtomsHome, stream);
  }
  
  if(simParams->langevinOn || simParams->eFieldOn || simParams->constraintsOn || 
    simParams->SMDOn || simParams->groupRestraintsOn || doMCPressure || simParams->gridforceOn || simParams->mgridforceOn || mGpuOn || simParams->consForceOn ||
    (simParams->watmodel != WaterModel::TIP3) ||
    Node::Object()->molecule->is_lonepairs_psf){
    CUDASequencerKernel->addForceToMomentum(
      doFixed, 1.0, dt_normal, dt_nbond, dt_slow, velrescaling,
      d_recipMass,
      d_f_normal_x, d_f_normal_y, d_f_normal_z,
      d_f_nbond_x, d_f_nbond_y, d_f_nbond_z,
      d_f_slow_x, d_f_slow_y, d_f_slow_z,
      d_vel_x, d_vel_y, d_vel_z, d_atomFixed,
      numAtomsHome, maxForceNumber, stream);
  }

  if (simParams->langevinOn) {

    // must enforce rigid bond constraints if langevin gammas differ
    if (simParams->rigidBonds != RIGID_NONE &&
        simParams->langevinGammasDiffer) {
      CUDASequencerKernel->rattle1(
        simParams->fixedAtomsOn, doEnergy || doVirial,
        1, numAtomsHome, dt_normal, 1.0/dt_normal,
        2.0 * simParams->rigidTol,
        d_vel_x, d_vel_y, d_vel_z,
        d_pos_x, d_pos_y, d_pos_z,
        d_velNew_x, d_velNew_y, d_velNew_z,
        d_posNew_x, d_posNew_y, d_posNew_z,
        d_f_normal_x, d_f_normal_y, d_f_normal_z,
        d_hydrogenGroupSize, d_rigidBondLength, d_mass, d_atomFixed,
        &settleList, settleListSize, &d_consFailure, 
        d_consFailureSize, &rattleList, rattleListSize,
        &nSettle, &nRattle,
        d_rigidVirial, rigidVirial, d_tbcatomic, copyIn, sp,
        buildRigidLists, consFailure, simParams->watmodel, stream);
      buildRigidLists = false;
    }
    CUDASequencerKernel->langevinVelocitiesBBK2(
      dt_normal, d_langScalVelBBK2, d_langScalRandBBK2,
      d_gaussrand_x, d_gaussrand_y, d_gaussrand_z,
      d_vel_x, d_vel_y, d_vel_z,
      numAtomsHome, numAtomsHome, 0, 
      curandGen, stream);
  }
  if(simParams->rigidBonds != RIGID_NONE){
    CUDASequencerKernel->rattle1(
      simParams->fixedAtomsOn, doEnergy || doVirial,
      1,  numAtomsHome, dt_normal, 1.0/dt_normal,
      2.0 * simParams->rigidTol,
      d_vel_x, d_vel_y, d_vel_z,
      d_pos_x, d_pos_y, d_pos_z,
      d_velNew_x, d_velNew_y, d_velNew_z,
      d_posNew_x, d_posNew_y, d_posNew_z,
      d_f_normal_x, d_f_normal_y, d_f_normal_z,
      d_hydrogenGroupSize, d_rigidBondLength, d_mass, d_atomFixed,
      &settleList, settleListSize, &d_consFailure, 
      d_consFailureSize, &rattleList, rattleListSize,
      &nSettle, &nRattle,
      d_rigidVirial, rigidVirial, d_tbcatomic, copyIn, sp,
      buildRigidLists, consFailure, simParams->watmodel, stream);
    buildRigidLists = false;
  }

  // Update velocity center of mass here
  if(doEnergy || doVirial){
    CUDASequencerKernel->centerOfMass(
      d_vel_x, d_vel_y, d_vel_z,
      d_vcm_x, d_vcm_y, d_vcm_z,
      d_mass, d_hydrogenGroupSize, numAtomsHome, stream);
  }

  submitHalf(numAtomsHome, 2, doEnergy || doVirial);
  
  CUDASequencerKernel->addForceToMomentum(
    doFixed, -0.5, dt_normal, dt_nbond, dt_slow, velrescaling,
    d_recipMass,
    d_f_normal_x, d_f_normal_y, d_f_normal_z,
    d_f_nbond_x, d_f_nbond_y, d_f_nbond_z,
    d_f_slow_x, d_f_slow_y, d_f_slow_z,
    d_vel_x, d_vel_y, d_vel_z, d_atomFixed,
    numAtomsHome, maxForceNumber, stream);

  if(requestGlobalForces || requestForcesOutput) {
    // store the forces for next step, 
    // when we need it for colvars and Tcl scripting
    saveForceCUDASOA_direct(requestGlobalForces, requestForcesOutput, maxForceNumber);
  }

  if (forceRequestedGPU) {
    if (d_f_saved_nbond_x == nullptr) allocate_device<double>(&d_f_saved_nbond_x, numAtomsHomeAndProxyAllocated);
    if (d_f_saved_nbond_y == nullptr) allocate_device<double>(&d_f_saved_nbond_y, numAtomsHomeAndProxyAllocated);
    if (d_f_saved_nbond_z == nullptr) allocate_device<double>(&d_f_saved_nbond_z, numAtomsHomeAndProxyAllocated);
    if (d_f_saved_slow_x == nullptr) allocate_device<double>(&d_f_saved_slow_x, numAtomsHomeAndProxyAllocated);
    if (d_f_saved_slow_y == nullptr) allocate_device<double>(&d_f_saved_slow_y, numAtomsHomeAndProxyAllocated);
    if (d_f_saved_slow_z == nullptr) allocate_device<double>(&d_f_saved_slow_z, numAtomsHomeAndProxyAllocated);
    CUDASequencerKernel->copyForcesToDevice(
      numAtomsHome, d_f_nbond_x, d_f_nbond_y, d_f_nbond_z,
      d_f_slow_x, d_f_slow_y, d_f_slow_z,
      d_f_saved_nbond_x, d_f_saved_nbond_y,  d_f_saved_nbond_z,
      d_f_saved_slow_x, d_f_saved_slow_y, d_f_saved_slow_z, maxForceNumber, stream);
    // cudaCheck(cudaStreamSynchronize(stream));
  }

  //cudaCheck(cudaStreamSynchronize(stream));
  submitReductions(origin.x, origin.y, origin.z,
                   marginViolations, doEnergy || doVirial, 
                   copyOut && simParams->outputMomenta != 0, 
                   numAtomsHome, maxForceNumber);
  // This is for collecting coordinate and velocity to print
  copyPositionsAndVelocitiesToHost(copyOut, 0);

  if(consFailure[0]){
    // Constraint failure. Abort.
    int dieOnError = simParams->rigidDie;
    if(dieOnError){
      // Bails out
      //iout << iWARN << "constraint failure during GPU integration \n" << endi;
      NAMD_die("constraint failure during CUDA rattle!\n");
    }else{
      iout << iWARN << "constraint failure during CUDA rattle!\n" << endi;
    }
  }else if(doEnergy || doVirial){
    cudaCheck(cudaStreamSynchronize(stream));
    if(doVirial && doGlobalStaleForces) {
      ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_NORMAL, extVirial[EXT_GLOBALMTS]);
      ADD_VECTOR_OBJECT(reduction, REDUCTION_EXT_FORCE_NORMAL, extForce[EXT_GLOBALMTS]);
    }
    if(simParams->rigidBonds != RIGID_NONE){
      Tensor reduction_rigidVirial;
      COPY_CUDATENSOR(rigidVirial[0], reduction_rigidVirial);
      // Haochuan: the tensor is not symmetric when there are fixed atoms
      if (!simParams->fixedAtomsOn) tensor_enforce_symmetry(reduction_rigidVirial);
      ADD_TENSOR_OBJECT(reduction,REDUCTION_VIRIAL_NORMAL, reduction_rigidVirial);
    }

    // SUBMITHALF reductions
    Tensor reduction_virial;
    Tensor reduction_intVirialNormal;
    COPY_CUDATENSOR(virial_half[0], reduction_virial);
    COPY_CUDATENSOR(intVirialNormal_half[0], reduction_intVirialNormal);
    reduction->item(REDUCTION_HALFSTEP_KINETIC_ENERGY) += (kineticEnergy_half[0] * 0.25);
    // Haochuan: the tensor is not symmetric when there are fixed atoms
    if (!simParams->fixedAtomsOn) tensor_enforce_symmetry(reduction_virial);
    reduction_virial *= 0.5;
    ADD_TENSOR_OBJECT(reduction,REDUCTION_VIRIAL_NORMAL,reduction_virial);

    reduction->item(REDUCTION_INT_HALFSTEP_KINETIC_ENERGY)
      += (intKineticEnergy_half[0] * 0.25);
    reduction_intVirialNormal *= 0.5;
    ADD_TENSOR_OBJECT(reduction, REDUCTION_INT_VIRIAL_NORMAL,
                      reduction_intVirialNormal);

    //submitReductions1
    reduction->item(REDUCTION_CENTERED_KINETIC_ENERGY) += (kineticEnergy[0] * 0.5);
    Vector momentum(*momentum_x, *momentum_y, *momentum_z);
    ADD_VECTOR_OBJECT(reduction,REDUCTION_MOMENTUM,momentum);
    Vector angularMomentum(*angularMomentum_x,
                           *angularMomentum_y,
                           *angularMomentum_z);
    ADD_VECTOR_OBJECT(reduction,REDUCTION_ANGULAR_MOMENTUM,angularMomentum);
    //submitReductions2
    Tensor regintVirialNormal;
    Tensor regintVirialNbond;
    Tensor regintVirialSlow;
    COPY_CUDATENSOR(intVirialNormal[0], regintVirialNormal);
    if (maxForceNumber >= 1) {
    COPY_CUDATENSOR(intVirialNbond[0],  regintVirialNbond);
    }
    if (maxForceNumber >= 2) {
    COPY_CUDATENSOR(intVirialSlow[0],   regintVirialSlow);
    }

    reduction->item(REDUCTION_INT_CENTERED_KINETIC_ENERGY) += (intKineticEnergy[0] * 0.5);
    ADD_TENSOR_OBJECT(reduction, REDUCTION_INT_VIRIAL_NORMAL, regintVirialNormal);
    ADD_TENSOR_OBJECT(reduction, REDUCTION_INT_VIRIAL_NBOND,  regintVirialNbond);
    ADD_TENSOR_OBJECT(reduction, REDUCTION_INT_VIRIAL_SLOW,   regintVirialSlow);

    if (simParams->fixedAtomsOn) {
      cudaTensor fixVirialNormal, fixVirialNbond, fixVirialSlow;
      double3 fixForceNormal, fixForceNbond, fixForceSlow;
      switch (maxForceNumber) {
        case 2: {
          copy_DtoH(d_fixVirialSlow, &fixVirialSlow, 1);
          copy_DtoH(d_fixForceSlow, &fixForceSlow, 1);
          ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_SLOW, fixVirialSlow);
          ADD_VECTOR_OBJECT(reduction, REDUCTION_EXT_FORCE_SLOW, fixForceSlow);
          cudaCheck(cudaMemset(d_fixVirialSlow, 0, 1 * sizeof(cudaTensor)));
          cudaCheck(cudaMemset(d_fixForceSlow, 0, 1 * sizeof(double3)));
        } // intentionally fallthrough
        case 1: {
          copy_DtoH(d_fixVirialNbond, &fixVirialNbond, 1);
          copy_DtoH(d_fixForceNbond, &fixForceNbond, 1);
          ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_NBOND, fixVirialNbond);
          ADD_VECTOR_OBJECT(reduction, REDUCTION_EXT_FORCE_NBOND, fixForceNbond);
          cudaCheck(cudaMemset(d_fixVirialNbond, 0, 1 * sizeof(cudaTensor)));
          cudaCheck(cudaMemset(d_fixForceNbond, 0, 1 * sizeof(double3)));
        } // intentionally fallthrough
        default: {
          copy_DtoH(d_fixVirialNormal, &fixVirialNormal, 1);
          copy_DtoH(d_fixForceNormal, &fixForceNormal, 1);
          ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_NORMAL, fixVirialNormal);
          ADD_VECTOR_OBJECT(reduction, REDUCTION_EXT_FORCE_NORMAL, fixForceNormal);
          cudaCheck(cudaMemset(d_fixVirialNormal, 0, 1 * sizeof(cudaTensor)));
          cudaCheck(cudaMemset(d_fixForceNormal, 0, 1 * sizeof(double3)));
        }
      }
#if 0
      auto printTensor = [](const cudaTensor& t, const std::string& name){
        CkPrintf("%s", name.c_str());
        CkPrintf("\n%12.5lf %12.5lf %12.5lf\n"
                 "%12.5lf %12.5lf %12.5lf\n"
                 "%12.5lf %12.5lf %12.5lf\n",
                 t.xx, t.xy, t.xz,
                 t.yx, t.yy, t.yz,
                 t.zx, t.zy, t.zz);
      };
      printTensor(fixVirialNormal, "fixVirialNormal = ");
      printTensor(fixVirialNbond, "fixVirialNbond = ");
      printTensor(fixVirialSlow, "fixVirialSlow = ");
#endif
    }
  }
}

// Adding this function back temporarily until GPU migration is merged
#if 1
// This function will aggregate data within a single GPU, so we need to have it copied over pmePositions
void SequencerCUDA::atomUpdatePme()
{
  const double charge_scaling = sqrt(COULOMB * ComputeNonbondedUtil::scaling *
     ComputeNonbondedUtil::dielectric_1);
  // We need to find doNbond and doSlow for upcoming step
  bool doNbond = false;
  bool doSlow = true;

  bool doFEP = false;
  bool doTI = false;
  bool doAlchDecouple = false;
  bool doAlchSoftCore = false;
  if (simParams->alchOn) {
    if (simParams->alchFepOn) doFEP = true;
    if (simParams->alchThermIntOn) doTI = true;
    if (simParams->alchDecouple) doAlchDecouple = true;
    if (simParams->alchElecLambdaStart > 0) doAlchSoftCore = true;
  }

  if (Node::Object()->molecule->is_lonepairs_psf) {
    lonepairsKernel->reposition(d_pos_x, d_pos_y, d_pos_z, stream);
  }

  bool usePatchPme = false;
  if (deviceCUDA->getIsPmeDevice() && doSlow) {
    // This will check if the current lattice is compatible with the patch-level PME kernels
    // This needs to be redone every time the lattice changes, the results are stored in
    // the cudaPme object, and the overall compatibility can be computed with the compatible()
    // function.
    //
    // The behavior of set compute positions PME is different depending on the kernels being used,
    // so that value needs to be passed to the kernel object
    ComputeCUDAMgr* cudaMgr = ComputeCUDAMgr::getComputeCUDAMgr();
    CudaPmeOneDevice* cudaPme =  cudaMgr->getCudaPmeOneDevice();
    cudaPme->checkPatchLevelLatticeCompatibilityAndComputeOffsets(
      myLattice,
      getNumPatchesHome(),
      patchData->devData[deviceCUDA->getDeviceIndex()].d_localPatches,
      getHostPatchMin(),
      getHostPatchMax(),
      getHostAwayDists()
    );
    usePatchPme = cudaPme->patchLevelPmeData.compatible();
  }

  std::vector<int> atom_counts;
  for (int i = 0; i < deviceCUDA->getDeviceCount(); i++) {
    atom_counts.push_back(patchData->devData[i].numAtomsHome);
  }
  CUDASequencerKernel->set_pme_positions(
                  deviceIndex, 
                  deviceCUDA->getIsPmeDevice(), 
                  nDevices, 
                  numPatchesHomeAndProxy, numPatchesHome, doNbond, doSlow, 
                  doFEP, doTI, doAlchDecouple, doAlchSoftCore, !usePatchPme,
#ifdef NAMD_NCCL_ALLREDUCE
                  (mGpuOn) ? d_posNew_x: d_pos_x, 
                  (mGpuOn) ? d_posNew_y: d_pos_y, 
                  (mGpuOn) ? d_posNew_z: d_pos_z, 
#else
                  d_pos_x, 
                  d_pos_y, 
                  d_pos_z, 
                  d_peer_pos_x, // passes double-pointer if mgpuOn
                  d_peer_pos_y, 
                  d_peer_pos_z,
                  d_peer_charge,
                  d_peer_partition,
#endif
                  d_charge, d_partition, charge_scaling,
                  d_patchCenter,
                  patchData->devData[deviceIndex].slow_patchPositions,
                  patchData->devData[deviceIndex].slow_pencilPatchIndex, patchData->devData[deviceIndex].slow_patchID, 
                  d_sortOrder, myLattice,
                  (float4*) patchData->devData[deviceIndex].nb_datoms, patchData->devData[deviceIndex].b_datoms,
                  (float4*)patchData->devData[deviceIndex].s_datoms, patchData->devData[deviceIndex].s_datoms_partition, 
                  Node::Object()->molecule->numAtoms,
                  patchData->devData[deviceIndex].d_localPatches,
                  patchData->devData[deviceIndex].d_peerPatches,
                  atom_counts,
                  stream);

  cudaCheck(cudaStreamSynchronize(stream));
}
#endif


void SequencerCUDA::sync() {
  cudaCheck(cudaStreamSynchronize(stream));
}

void SequencerCUDA::calculateExternalForces(
  const int step,
  const int maxForceNumber,
  const int doEnergy,
  const int doVirial) {

  const bool is_lonepairs_psf = Node::Object()->molecule->is_lonepairs_psf;
  const bool is_tip4_water = simParams->watmodel == WaterModel::TIP4;

  if (is_lonepairs_psf) {
    lonepairsKernel->redistributeForce(
      d_f_normal_x, d_f_normal_y, d_f_normal_z,
      d_f_nbond_x, d_f_nbond_y, d_f_nbond_z,
      d_f_slow_x, d_f_slow_y, d_f_slow_z,
      d_lpVirialNormal, d_lpVirialNbond, d_lpVirialSlow,
      d_pos_x, d_pos_y, d_pos_z, maxForceNumber, doEnergy || doVirial, stream);
  }
  // TODO: Should I use "else if" here to follow the logic of Sequencer.C?
  if (is_tip4_water) {
    redistributeTip4pForces(maxForceNumber, doEnergy || doVirial);
  }

  if(simParams->eFieldOn){
      double3 efield;
      efield.x = simParams->eField.x;
      efield.y = simParams->eField.y;
      efield.z = simParams->eField.z;
      
      double efield_omega = TWOPI * simParams->eFieldFreq / 1000.;
      double efield_phi = PI/180. * simParams->eFieldPhase;
      double t = step * simParams->dt;
      
      CUDASequencerKernel->apply_Efield(numAtomsHome, simParams->eFieldNormalized, 
        doEnergy || doVirial, efield, efield_omega, efield_phi, t , myLattice, d_transform, 
        d_charge, d_pos_x, d_pos_y, d_pos_z, 
        d_f_normal_x, d_f_normal_y, d_f_normal_z, 
        &d_extForce[EXT_ELEC_FIELD], &d_extVirial[EXT_ELEC_FIELD],
        &d_extEnergy[EXT_ELEC_FIELD], &extForce[EXT_ELEC_FIELD], 
        &extVirial[EXT_ELEC_FIELD], &extEnergy[EXT_ELEC_FIELD], 
        d_tbcatomic, stream);
  }

  if(simParams->constraintsOn){
    restraintsKernel->doForce(&myLattice, doEnergy, doVirial, step, 
      d_pos_x, d_pos_y, d_pos_z, 
      d_f_normal_x, d_f_normal_y, d_f_normal_z, 
      &d_extEnergy[EXT_CONSTRAINTS], &extEnergy[EXT_CONSTRAINTS],
      &d_extForce[EXT_CONSTRAINTS], &extForce[EXT_CONSTRAINTS],
      &d_extVirial[EXT_CONSTRAINTS], &extVirial[EXT_CONSTRAINTS]);
  }

  if(simParams->SMDOn){
    SMDKernel->doForce(step, myLattice, doEnergy || doVirial, 
      d_mass, d_pos_x, d_pos_y, d_pos_z, d_transform,
      d_f_normal_x, d_f_normal_y, d_f_normal_z,
      &d_extVirial[EXT_SMD], &extEnergy[EXT_SMD],
      &extForce[EXT_SMD], &extVirial[EXT_SMD], stream);
  }

  if(simParams->groupRestraintsOn){
    groupRestraintsKernel->doForce(step, doEnergy, doVirial, 
      myLattice, d_transform,
      d_mass, d_pos_x, d_pos_y, d_pos_z, 
      d_f_normal_x, d_f_normal_y, d_f_normal_z,  
      &d_extVirial[EXT_GROUP_RESTRAINTS], &extEnergy[EXT_GROUP_RESTRAINTS],
      &extForce[EXT_GROUP_RESTRAINTS], &extVirial[EXT_GROUP_RESTRAINTS], stream);
  }
  if(simParams->mgridforceOn || simParams->gridforceOn){
    gridForceKernel->doForce(doEnergy, doVirial,
                             myLattice, step,
                             d_pos_x, d_pos_y, d_pos_z, d_transform,
                             d_f_normal_x, d_f_normal_y, d_f_normal_z,
                             stream);
  }
  if(simParams->consForceOn){
    consForceKernel->doForce(myLattice, doVirial,
                             d_pos_x, d_pos_y, d_pos_z,
                             d_f_normal_x, d_f_normal_y, d_f_normal_z,
                             d_transform,
                             &d_extForce[EXT_CONSFORCE], &extForce[EXT_CONSFORCE],
                             &d_extVirial[EXT_CONSFORCE], &extVirial[EXT_CONSFORCE], stream);
  }

  if(doEnergy || doVirial) {
    // Store the external forces and energy data
    cudaCheck(cudaStreamSynchronize(stream));
    if (is_lonepairs_psf || is_tip4_water) {
      switch (maxForceNumber) {
        case 2:
          copy_DtoH_sync<cudaTensor>(d_lpVirialSlow, lpVirialSlow, 1);
          ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_SLOW, lpVirialSlow[0]);
          cudaCheck(cudaMemset(d_lpVirialSlow, 0, 1 * sizeof(cudaTensor)));
        case 1:
          copy_DtoH_sync<cudaTensor>(d_lpVirialNbond, lpVirialNbond, 1);
          ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_NBOND, lpVirialNbond[0]);
          cudaCheck(cudaMemset(d_lpVirialNbond, 0, 1 * sizeof(cudaTensor)));
        case 0:
          copy_DtoH_sync<cudaTensor>(d_lpVirialNormal, lpVirialNormal, 1);
          ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_NORMAL, lpVirialNormal[0]);
          cudaCheck(cudaMemset(d_lpVirialNormal, 0, 1 * sizeof(cudaTensor)));
      }
    }
    if(simParams->eFieldOn){
      reduction->item(REDUCTION_MISC_ENERGY) += extEnergy[EXT_ELEC_FIELD];
      if (!simParams->eFieldNormalized){
        ADD_VECTOR_OBJECT(reduction, REDUCTION_EXT_FORCE_NORMAL, extForce[EXT_ELEC_FIELD]);
        ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_NORMAL, extVirial[EXT_ELEC_FIELD]);
      }
    }

    if(simParams->constraintsOn){
      reduction->item(REDUCTION_BC_ENERGY) += extEnergy[EXT_CONSTRAINTS];
      ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_NORMAL, extVirial[EXT_CONSTRAINTS]);
      ADD_VECTOR_OBJECT(reduction, REDUCTION_EXT_FORCE_NORMAL, extForce[EXT_CONSTRAINTS]);
    }

    if(simParams->SMDOn){
      ComputeCUDAMgr* cudaMgr = ComputeCUDAMgr::getComputeCUDAMgr();
      if(cudaMgr->reducerSMDDevice == deviceIndex)
        {
          // each SMD kernel has the total SMD energy and extForce
          // so only one will contribute
          reduction->item(REDUCTION_MISC_ENERGY) += extEnergy[EXT_SMD];
          ADD_VECTOR_OBJECT(reduction, REDUCTION_EXT_FORCE_NORMAL, extForce[EXT_SMD]);
        }
      ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_NORMAL, extVirial[EXT_SMD]);
    }    
        
    if(simParams->groupRestraintsOn){
      // single GPU case, or designated reducer are only contributors for energy
      ComputeCUDAMgr* cudaMgr = ComputeCUDAMgr::getComputeCUDAMgr();
      if(!mGpuOn || (deviceCUDA->getDeviceIndex() == cudaMgr->reducerGroupRestraintDevice))
        {
          reduction->item(REDUCTION_MISC_ENERGY) += extEnergy[EXT_GROUP_RESTRAINTS];
          ADD_VECTOR_OBJECT(reduction, REDUCTION_EXT_FORCE_NORMAL, extForce[EXT_GROUP_RESTRAINTS]);
        }
      ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_NORMAL, extVirial[EXT_GROUP_RESTRAINTS]); 
    }

    if(simParams->mgridforceOn || simParams->gridforceOn){
      // first sum across grids
      gridForceKernel->sumEnergyVirialForcesAcrossGrids(&extEnergy[EXT_GRIDFORCE], &extForce[EXT_GRIDFORCE], &extVirial[EXT_GRIDFORCE]);
      reduction->item(REDUCTION_MISC_ENERGY) += extEnergy[EXT_GRIDFORCE];
      ADD_VECTOR_OBJECT(reduction, REDUCTION_EXT_FORCE_NORMAL, extForce[EXT_GRIDFORCE]);
      ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_NORMAL, extVirial[EXT_GRIDFORCE]);
      gridForceKernel->zeroOutEnergyVirialForcesAcrossGrids(&extEnergy[EXT_GRIDFORCE], &extForce[EXT_GRIDFORCE], &extVirial[EXT_GRIDFORCE]);
    }
    if(simParams->consForceOn){
      reduction->item(REDUCTION_MISC_ENERGY) += extEnergy[EXT_CONSFORCE];
      ADD_VECTOR_OBJECT(reduction, REDUCTION_EXT_FORCE_NORMAL, extForce[EXT_CONSFORCE]);
      ADD_TENSOR_OBJECT(reduction, REDUCTION_VIRIAL_NORMAL, extVirial[EXT_CONSFORCE]);
    }
  }
}

void SequencerCUDA::copyGlobalForcesToDevice(){
  // copy the globalMaster forces  from host to device.
  // Use normal force on host to aggregate it
  std::vector<CudaLocalRecord>& localPatches = patchData->devData[deviceIndex].h_localPatches;
  //  fprintf(stderr,  "PE[%d] pos/vel printout, numPatchesHome = %d\n", CkMyPe(), numPatchesHome);
  std::vector<HomePatch*>& homePatches = patchData->devData[deviceIndex].patches;
  // TODO: determine if this aggregation needs peers and to be home and proxy
  for(int i =0 ; i < numPatchesHome; i++){
    CudaLocalRecord record = localPatches[i];
    const int patchID = record.patchID;
    const int stride = record.bufferOffset;
    const int numPatchAtoms = record.numAtoms;
    PatchDataSOA& current = homePatches[i]->patchDataSOA;
    memcpy(f_global_x + stride, current.f_global_x, numPatchAtoms*sizeof(double));
    memcpy(f_global_y + stride, current.f_global_y, numPatchAtoms*sizeof(double));
    memcpy(f_global_z + stride, current.f_global_z, numPatchAtoms*sizeof(double));
  }
  // copy aggregated force to device buffer
  copy_HtoD<double>(f_global_x, d_f_global_x, numAtomsHome, stream);
  copy_HtoD<double>(f_global_y, d_f_global_y, numAtomsHome, stream);
  copy_HtoD<double>(f_global_z, d_f_global_z, numAtomsHome, stream);

}

void SequencerCUDA::updateHostPatchDataSOA() {
    std::vector<PatchDataSOA> host_copy(numPatchesHome);
    std::vector<HomePatch*>& homePatches = patchData->devData[deviceIndex].patches;

    for(int i =0 ; i < numPatchesHome; i++) {
        host_copy[i] = homePatches[i]->patchDataSOA;
    }
    copy_HtoD<PatchDataSOA>(host_copy.data(), d_HostPatchDataSOA, numPatchesHome);
    cudaCheck(cudaDeviceSynchronize());
}

void SequencerCUDA::saveForceCUDASOA_direct(
  const bool doGlobal, const bool doForcesOutput, const int maxForceNumber) {
  CUDASequencerKernel->copyForcesToHostSOA(
      numPatchesHome,
      patchData->devData[deviceIndex].d_localPatches,
      maxForceNumber,
      d_f_normal_x,
      d_f_normal_y,
      d_f_normal_z,
      d_f_nbond_x,
      d_f_nbond_y,
      d_f_nbond_z,
      d_f_slow_x,
      d_f_slow_y,
      d_f_slow_z,
      d_HostPatchDataSOA,
      doGlobal,
      doForcesOutput,
      stream
  );
  cudaCheck(cudaStreamSynchronize(stream));
}

void SequencerCUDA::copyPositionsToHost_direct() {
  CUDASequencerKernel->copyPositionsToHostSOA(
      numPatchesHome,
      patchData->devData[deviceIndex].d_localPatches,
      d_pos_x,
      d_pos_y,
      d_pos_z,
      d_HostPatchDataSOA,
      stream
  );
  cudaCheck(cudaStreamSynchronize(stream));
}

void SequencerCUDA::redistributeTip4pForces(
  const int maxForceNumber,
  const int doVirial) {
  CUDASequencerKernel->redistributeTip4pForces(
    d_f_normal_x, d_f_normal_y, d_f_normal_z,
    d_f_nbond_x, d_f_nbond_y, d_f_nbond_z,
    d_f_slow_x, d_f_slow_y, d_f_slow_z,
    d_lpVirialNormal, d_lpVirialNbond, d_lpVirialSlow,
    d_pos_x, d_pos_y, d_pos_z, d_mass,
    numAtomsHome, doVirial, maxForceNumber, stream
  );
}

void SequencerCUDA::allocateGPUSavedForces() {
  allocate_device<double>(&d_f_saved_nbond_x, numAtomsHomeAndProxyAllocated);
  allocate_device<double>(&d_f_saved_nbond_y, numAtomsHomeAndProxyAllocated);
  allocate_device<double>(&d_f_saved_nbond_z, numAtomsHomeAndProxyAllocated);
  allocate_device<double>(&d_f_saved_slow_x, numAtomsHomeAndProxyAllocated);
  allocate_device<double>(&d_f_saved_slow_y, numAtomsHomeAndProxyAllocated);
  allocate_device<double>(&d_f_saved_slow_z, numAtomsHomeAndProxyAllocated);
}

void SequencerCUDA::submitReductionValues() {
  reduction->submit();
}

#endif // NAMD_CUDA