forked from lijiext/lammps
629 lines
21 KiB
Plaintext
629 lines
21 KiB
Plaintext
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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Original Version:
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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See the README file in the top-level LAMMPS directory.
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-----------------------------------------------------------------------
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USER-CUDA Package and associated modifications:
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https://sourceforge.net/projects/lammpscuda/
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Christian Trott, christian.trott@tu-ilmenau.de
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Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
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Theoretical Physics II, University of Technology Ilmenau, Germany
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See the README file in the USER-CUDA directory.
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This software is distributed under the GNU General Public License.
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------------------------------------------------------------------------- */
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#include <stdio.h>
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#define MY_PREFIX atom_vec_cuda
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#include "cuda_shared.h"
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#include "cuda_common.h"
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#include "cuda_wrapper_cu.h"
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#include "crm_cuda_utils.cu"
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#include "atom_vec_cuda_kernel.cu"
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int AtomVecCuda_CountDataItems(unsigned int data_mask)
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{
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int n = 0;
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if(data_mask & X_MASK) n += 3;
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if(data_mask & V_MASK) n += 3;
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if(data_mask & F_MASK) n += 3;
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if(data_mask & TAG_MASK) n++;
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if(data_mask & TYPE_MASK) n++;
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if(data_mask & MASK_MASK) n++;
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if(data_mask & IMAGE_MASK) n++;
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if(data_mask & Q_MASK) n++;
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if(data_mask & MOLECULE_MASK) n++;
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if(data_mask & RMASS_MASK) n++;
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if(data_mask & RADIUS_MASK) n++;
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if(data_mask & DENSITY_MASK) n++;
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if(data_mask & OMEGA_MASK) n += 3;
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if(data_mask & TORQUE_MASK) n++;
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//if(data_mask & NSPECIAL_MASK) n+=3;
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return n;
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}
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void Cuda_AtomVecCuda_UpdateBuffer(cuda_shared_data* sdata, int size)
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{
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if(sdata->buffersize < size) {
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MYDBG(printf("Cuda_AtomVecCuda Resizing Buffer at %p with %i kB to\n", sdata->buffer, sdata->buffersize);)
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CudaWrapper_FreeCudaData(sdata->buffer, sdata->buffersize);
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sdata->buffer = CudaWrapper_AllocCudaData(size);
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sdata->buffersize = size;
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sdata->buffer_new++;
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MYDBG(printf("New buffer at %p with %i kB\n", sdata->buffer, sdata->buffersize);)
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}
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cudaMemcpyToSymbol(MY_AP(buffer), & sdata->buffer, sizeof(int*));
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}
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template <const unsigned int data_mask>
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void Cuda_AtomVecCuda_UpdateNmax(cuda_shared_data* sdata)
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{
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cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int));
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cudaMemcpyToSymbol(MY_AP(nmax) , & sdata->atom.nmax , sizeof(int));
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cudaMemcpyToSymbol(MY_AP(x) , & sdata->atom.x .dev_data, sizeof(X_FLOAT*));
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cudaMemcpyToSymbol(MY_AP(v) , & sdata->atom.v .dev_data, sizeof(V_FLOAT*));
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cudaMemcpyToSymbol(MY_AP(f) , & sdata->atom.f .dev_data, sizeof(F_FLOAT*));
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cudaMemcpyToSymbol(MY_AP(tag) , & sdata->atom.tag .dev_data, sizeof(int*));
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cudaMemcpyToSymbol(MY_AP(type) , & sdata->atom.type .dev_data, sizeof(int*));
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cudaMemcpyToSymbol(MY_AP(mask) , & sdata->atom.mask .dev_data, sizeof(int*));
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cudaMemcpyToSymbol(MY_AP(image) , & sdata->atom.image.dev_data, sizeof(int*));
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if(data_mask & Q_MASK) cudaMemcpyToSymbol(MY_AP(q) , & sdata->atom.q .dev_data, sizeof(F_FLOAT*));
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if(data_mask & MOLECULE_MASK) cudaMemcpyToSymbol(MY_AP(molecule) , & sdata->atom.molecule.dev_data, sizeof(int*));
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if(data_mask & RADIUS_MASK) cudaMemcpyToSymbol(MY_AP(radius) , & sdata->atom.radius.dev_data, sizeof(int*));
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if(data_mask & DENSITY_MASK) cudaMemcpyToSymbol(MY_AP(density) , & sdata->atom.density.dev_data, sizeof(int*));
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if(data_mask & RMASS_MASK) cudaMemcpyToSymbol(MY_AP(rmass) , & sdata->atom.rmass.dev_data, sizeof(int*));
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if(data_mask & OMEGA_MASK) cudaMemcpyToSymbol(MY_AP(omega) , & sdata->atom.omega.dev_data, sizeof(int*));
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//if(data_mask & NSPECIAL_MASK) cudaMemcpyToSymbol(MY_AP(nspecial) , & sdata->atom.nspecial.dev_data, sizeof(int*) );
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cudaMemcpyToSymbol(MY_AP(flag) , & sdata->flag, sizeof(int*));
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}
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template <const unsigned int data_mask>
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void Cuda_AtomVecCuda_Init(cuda_shared_data* sdata)
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{
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MYDBG(printf("# CUDA: Cuda_AtomVecCuda_Init ... start\n");)
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if(sdata->atom.update_nmax)
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Cuda_AtomVecCuda_UpdateNmax<data_mask>(sdata);
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if(sdata->atom.update_nlocal)
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cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int));
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MYDBG(printf("# CUDA: Cuda_AtomVecCuda_Init ... post Nmax\n");)
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cudaMemcpyToSymbol(MY_AP(prd) , sdata->domain.prd, 3 * sizeof(X_FLOAT));
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cudaMemcpyToSymbol(MY_AP(sublo) , & sdata->domain.sublo, 3 * sizeof(X_FLOAT));
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cudaMemcpyToSymbol(MY_AP(subhi) , & sdata->domain.subhi, 3 * sizeof(X_FLOAT));
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cudaMemcpyToSymbol(MY_AP(flag) , & sdata->flag, sizeof(int*));
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cudaThreadSynchronize();
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MYDBG(printf("# CUDA: Cuda_AtomVecCuda_Init ... end\n");)
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}
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template <const unsigned int data_mask>
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int Cuda_AtomVecCuda_PackComm(cuda_shared_data* sdata, int n, int iswap, void* buf_send, int* pbc, int pbc_flag)
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{
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my_times time1, time2;
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if(sdata->atom.update_nmax)
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Cuda_AtomVecCuda_UpdateNmax<data_mask>(sdata);
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if(sdata->atom.update_nlocal)
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cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int));
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int n_data_items = AtomVecCuda_CountDataItems(data_mask);
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int size = (n * n_data_items) * sizeof(X_FLOAT);
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if(sdata->buffer_new or (size > sdata->buffersize))
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Cuda_AtomVecCuda_UpdateBuffer(sdata, size);
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X_FLOAT dx = 0.0;
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X_FLOAT dy = 0.0;
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X_FLOAT dz = 0.0;
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if(pbc_flag != 0) {
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if(sdata->domain.triclinic == 0) {
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dx = pbc[0] * sdata->domain.prd[0];
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dy = pbc[1] * sdata->domain.prd[1];
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dz = pbc[2] * sdata->domain.prd[2];
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} else {
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dx = pbc[0] * sdata->domain.prd[0] + pbc[5] * sdata->domain.xy + pbc[4] * sdata->domain.xz;
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dy = pbc[1] * sdata->domain.prd[1] + pbc[3] * sdata->domain.yz;
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dz = pbc[2] * sdata->domain.prd[2];
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}
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}
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int3 layout = getgrid(n);
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dim3 threads(layout.z, 1, 1);
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dim3 grid(layout.x, layout.y, 1);
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if(sdata->atom.nlocal > 0) {
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cudaMemset(sdata->flag, 0, sizeof(int));
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my_gettime(CLOCK_REALTIME, &time1);
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void* buf = sdata->overlap_comm ? sdata->comm.buf_send_dev[iswap] : sdata->buffer;
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Cuda_AtomVecCuda_PackComm_Kernel<data_mask> <<< grid, threads, 0>>>((int*) sdata->comm.sendlist.dev_data, n
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, sdata->comm.maxlistlength, iswap, dx, dy, dz, buf);
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cudaThreadSynchronize();
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my_gettime(CLOCK_REALTIME, &time2);
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sdata->cuda_timings.comm_forward_kernel_pack +=
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time2.tv_sec - time1.tv_sec + 1.0 * (time2.tv_nsec - time1.tv_nsec) / 1000000000;
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CUT_CHECK_ERROR("Cuda_AtomVecCuda_PackComm: Kernel execution failed");
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if(not sdata->overlap_comm)
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cudaMemcpy(buf_send, sdata->buffer, n* n_data_items* sizeof(X_FLOAT), cudaMemcpyDeviceToHost);
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//cudaMemcpy(buf_send, sdata->comm.buf_send_dev[iswap], n*3*sizeof(X_FLOAT), cudaMemcpyDeviceToHost);
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my_gettime(CLOCK_REALTIME, &time1);
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sdata->cuda_timings.comm_forward_download +=
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time1.tv_sec - time2.tv_sec + 1.0 * (time1.tv_nsec - time2.tv_nsec) / 1000000000;
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int aflag;
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cudaMemcpy(&aflag, sdata->flag, sizeof(int), cudaMemcpyDeviceToHost);
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if(aflag != 0) printf("aflag PackComm: %i\n", aflag);
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CUT_CHECK_ERROR("Cuda_AtomVecCuda_PackComm: Kernel execution failed");
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}
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return n_data_items * n;
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}
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template <const unsigned int data_mask>
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int Cuda_AtomVecCuda_PackComm_Self(cuda_shared_data* sdata, int n, int iswap, int first, int* pbc, int pbc_flag)
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{
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MYDBG(printf(" # CUDA: AtomVecCuda_PackComm_Self\n");)
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my_times time1, time2;
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if(sdata->atom.update_nmax)
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Cuda_AtomVecCuda_UpdateNmax<data_mask>(sdata);
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if(sdata->atom.update_nlocal)
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cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int));
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int n_data_items = AtomVecCuda_CountDataItems(data_mask);
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int size = (n * n_data_items) * sizeof(X_FLOAT);
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if(sdata->buffer_new or (size > sdata->buffersize))
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Cuda_AtomVecCuda_UpdateBuffer(sdata, size);
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static int count = -1;
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count++;
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X_FLOAT dx = 0.0;
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X_FLOAT dy = 0.0;
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X_FLOAT dz = 0.0;
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if(pbc_flag != 0) {
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if(sdata->domain.triclinic == 0) {
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dx = pbc[0] * sdata->domain.prd[0];
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dy = pbc[1] * sdata->domain.prd[1];
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dz = pbc[2] * sdata->domain.prd[2];
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} else {
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dx = pbc[0] * sdata->domain.prd[0] + pbc[5] * sdata->domain.xy + pbc[4] * sdata->domain.xz;
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dy = pbc[1] * sdata->domain.prd[1] + pbc[3] * sdata->domain.yz;
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dz = pbc[2] * sdata->domain.prd[2];
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}
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}
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int3 layout = getgrid(n);
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dim3 threads(layout.z, 1, 1);
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dim3 grid(layout.x, layout.y, 1);
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if(sdata->atom.nlocal > 0) {
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my_gettime(CLOCK_REALTIME, &time1);
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CUT_CHECK_ERROR("Cuda_AtomVecCuda_PackComm_Self:Pre Kernel execution failed");
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Cuda_AtomVecCuda_PackComm_Self_Kernel<data_mask> <<< grid, threads, 0>>>((int*) sdata->comm.sendlist.dev_data, n, sdata->comm.maxlistlength, iswap, dx, dy, dz, first);
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cudaThreadSynchronize();
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my_gettime(CLOCK_REALTIME, &time2);
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sdata->cuda_timings.comm_forward_kernel_self +=
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time2.tv_sec - time1.tv_sec + 1.0 * (time2.tv_nsec - time1.tv_nsec) / 1000000000;
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CUT_CHECK_ERROR("Cuda_AtomVecCuda_PackComm_Self: Kernel execution failed");
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}
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return n_data_items * n;
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}
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template <const unsigned int data_mask>
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void Cuda_AtomVecCuda_UnpackComm(cuda_shared_data* sdata, int n, int first, void* buf_recv, int iswap)
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{
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my_times time1, time2;
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if(sdata->atom.update_nmax)
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Cuda_AtomVecCuda_UpdateNmax<data_mask>(sdata);
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if(sdata->atom.update_nlocal)
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cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int));
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int n_data_items = AtomVecCuda_CountDataItems(data_mask);
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int size = (n * n_data_items) * sizeof(X_FLOAT);
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if(sdata->buffer_new or (size > sdata->buffersize))
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Cuda_AtomVecCuda_UpdateBuffer(sdata, size);
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int3 layout = getgrid(n);
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dim3 threads(layout.z, 1, 1);
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dim3 grid(layout.x, layout.y, 1);
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if(sdata->atom.nlocal > 0) {
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my_gettime(CLOCK_REALTIME, &time1);
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if(not sdata->overlap_comm || iswap < 0)
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cudaMemcpy(sdata->buffer, (void*)buf_recv, n_data_items * n * sizeof(X_FLOAT), cudaMemcpyHostToDevice);
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my_gettime(CLOCK_REALTIME, &time2);
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sdata->cuda_timings.comm_forward_upload +=
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time2.tv_sec - time1.tv_sec + 1.0 * (time2.tv_nsec - time1.tv_nsec) / 1000000000;
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void* buf = (sdata->overlap_comm && iswap >= 0) ? sdata->comm.buf_recv_dev[iswap] : sdata->buffer;
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Cuda_AtomVecCuda_UnpackComm_Kernel<data_mask> <<< grid, threads, 0>>>(n, first, buf);
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cudaThreadSynchronize();
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my_gettime(CLOCK_REALTIME, &time1);
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sdata->cuda_timings.comm_forward_kernel_unpack +=
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time1.tv_sec - time2.tv_sec + 1.0 * (time1.tv_nsec - time2.tv_nsec) / 1000000000;
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CUT_CHECK_ERROR("Cuda_AtomVecCuda_UnpackComm: Kernel execution failed");
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}
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}
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template <const unsigned int data_mask>
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int Cuda_AtomVecCuda_PackExchangeList(cuda_shared_data* sdata, int n, int dim, void* buf_send)
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{
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MYDBG(printf("# CUDA: Cuda_AtomVecCuda_PackExchangeList ... start dim %i \n", dim);)
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CUT_CHECK_ERROR("Cuda_AtomVecCuda_PackExchangeList: pre Kernel execution failed");
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cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int));
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Cuda_AtomVecCuda_Init<data_mask>(sdata);
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int size = n * sizeof(double);
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if(sdata->buffer_new or (size > sdata->buffersize))
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Cuda_AtomVecCuda_UpdateBuffer(sdata, size);
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cudaMemset((int*)(sdata->buffer), 0, sizeof(int));
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int3 layout = getgrid(sdata->atom.nlocal, sizeof(int), 256, true);
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dim3 threads(layout.z, 1, 1);
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dim3 grid(layout.x, layout.y, 1);
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my_times time1, time2;
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my_gettime(CLOCK_REALTIME, &time1);
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Cuda_AtomVecCuda_PackExchangeList_Kernel <<< grid, threads, (threads.x + 1)*sizeof(int) >>> (n - 1, dim);
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cudaThreadSynchronize();
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CUT_CHECK_ERROR("Cuda_AtomVecCuda_PackExchangeList: Kernel execution failed");
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my_gettime(CLOCK_REALTIME, &time2);
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sdata->cuda_timings.comm_exchange_kernel_pack +=
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time2.tv_sec - time1.tv_sec + 1.0 * (time2.tv_nsec - time1.tv_nsec) / 1000000000;
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cudaMemcpy(buf_send, sdata->buffer, sizeof(double), cudaMemcpyDeviceToHost);
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int return_value = ((int*) buf_send)[0];
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if(n > 1 + return_value)
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cudaMemcpy(buf_send, sdata->buffer, (1 + return_value)*sizeof(double), cudaMemcpyDeviceToHost);
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CUT_CHECK_ERROR("Cuda_AtomVecCuda_PackExchangeList: return copy failed");
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my_gettime(CLOCK_REALTIME, &time1);
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sdata->cuda_timings.comm_exchange_download +=
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time1.tv_sec - time2.tv_sec + 1.0 * (time1.tv_nsec - time2.tv_nsec) / 1000000000;
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MYDBG(printf("# CUDA: Cuda_AtomVecCuda_PackExchangeList ... done\n");)
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return return_value;
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}
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template <const unsigned int data_mask>
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int Cuda_AtomVecCuda_PackExchange(cuda_shared_data* sdata, int nsend, void* buf_send, void* copylist)
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{
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MYDBG(printf("# CUDA: Cuda_AtomVecCuda_PackExchange ... start \n");)
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if(sdata->atom.update_nmax)
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Cuda_AtomVecCuda_UpdateNmax<data_mask>(sdata);
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//if(sdata->atom.update_nlocal)
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cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int));
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int n_data_items = AtomVecCuda_CountDataItems(data_mask) + 1;
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int size = (nsend * n_data_items + 1) * sizeof(double);
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if(sdata->buffer_new or (size > sdata->buffersize))
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Cuda_AtomVecCuda_UpdateBuffer(sdata, size);
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cudaMemset((int*)(sdata->buffer), 0, sizeof(int));
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int3 layout = getgrid(nsend, 0);
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dim3 threads(layout.z, 1, 1);
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dim3 grid(layout.x, layout.y, 1);
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my_times time1, time2;
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my_gettime(CLOCK_REALTIME, &time1);
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Cuda_AtomVecCuda_PackExchange_Kernel<data_mask> <<< grid, threads, 0>>>(nsend, (int*) copylist);
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cudaThreadSynchronize();
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CUT_CHECK_ERROR("Cuda_AtomVecCuda_PackExchange: Kernel execution failed");
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my_gettime(CLOCK_REALTIME, &time2);
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sdata->cuda_timings.comm_exchange_kernel_pack +=
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time2.tv_sec - time1.tv_sec + 1.0 * (time2.tv_nsec - time1.tv_nsec) / 1000000000;
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cudaMemcpy(buf_send, sdata->buffer, size, cudaMemcpyDeviceToHost);
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my_gettime(CLOCK_REALTIME, &time1);
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sdata->cuda_timings.comm_exchange_download +=
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time1.tv_sec - time2.tv_sec + 1.0 * (time1.tv_nsec - time2.tv_nsec) / 1000000000;
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MYDBG(printf("# CUDA: Cuda_AtomVecCuda_PackExchange ... done\n");)
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return nsend * n_data_items + 1;
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}
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template <const unsigned int data_mask>
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int Cuda_AtomVecCuda_UnpackExchange(cuda_shared_data* sdata, int nsend, void* buf_send, void* copylist)
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{
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Cuda_AtomVecCuda_UpdateNmax<data_mask>(sdata);
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|
cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int));
|
|
int n_data_items = AtomVecCuda_CountDataItems(data_mask) + 1;
|
|
|
|
int size = (nsend * n_data_items + 1) * sizeof(double);
|
|
|
|
if(sdata->buffer_new or (size > sdata->buffersize))
|
|
Cuda_AtomVecCuda_UpdateBuffer(sdata, size);
|
|
|
|
cudaMemcpyToSymbol(MY_AP(flag) , & sdata->flag, sizeof(int*));
|
|
|
|
cudaMemset((int*)(sdata->flag), 0, sizeof(int));
|
|
|
|
if(nsend) {
|
|
int3 layout = getgrid(nsend, 0);
|
|
dim3 threads(layout.z, 1, 1);
|
|
dim3 grid(layout.x, layout.y, 1);
|
|
|
|
if(sdata->atom.nlocal > 0) {
|
|
my_times time1, time2;
|
|
my_gettime(CLOCK_REALTIME, &time1);
|
|
|
|
cudaMemcpy(sdata->buffer, buf_send , size, cudaMemcpyHostToDevice);
|
|
|
|
my_gettime(CLOCK_REALTIME, &time2);
|
|
sdata->cuda_timings.comm_exchange_upload +=
|
|
time2.tv_sec - time1.tv_sec + 1.0 * (time2.tv_nsec - time1.tv_nsec) / 1000000000;
|
|
|
|
Cuda_AtomVecCuda_UnpackExchange_Kernel<data_mask> <<< grid, threads, 0>>>(sdata->exchange_dim, nsend, (int*) copylist);
|
|
cudaThreadSynchronize();
|
|
|
|
my_gettime(CLOCK_REALTIME, &time1);
|
|
sdata->cuda_timings.comm_exchange_kernel_unpack +=
|
|
time1.tv_sec - time2.tv_sec + 1.0 * (time1.tv_nsec - time2.tv_nsec) / 1000000000;
|
|
|
|
CUT_CHECK_ERROR("Cuda_AtomVecCuda_UnpackExchange: Kernel execution failed");
|
|
}
|
|
}
|
|
|
|
int naccept;
|
|
cudaMemcpy((void*)&naccept, sdata->flag, sizeof(int), cudaMemcpyDeviceToHost);
|
|
|
|
return naccept;
|
|
}
|
|
|
|
template <const unsigned int data_mask>
|
|
int Cuda_AtomVecCuda_PackBorder(cuda_shared_data* sdata, int nsend, int iswap, void* buf_send, int* pbc, int pbc_flag)
|
|
{
|
|
my_times atime1, atime2;
|
|
my_gettime(CLOCK_REALTIME, &atime1);
|
|
|
|
if(sdata->atom.update_nmax)
|
|
Cuda_AtomVecCuda_UpdateNmax<data_mask>(sdata);
|
|
|
|
if(sdata->atom.update_nlocal)
|
|
cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int));
|
|
|
|
my_gettime(CLOCK_REALTIME, &atime2);
|
|
sdata->cuda_timings.test1 +=
|
|
atime2.tv_sec - atime1.tv_sec + 1.0 * (atime2.tv_nsec - atime1.tv_nsec) / 1000000000;
|
|
|
|
int n_data_items = AtomVecCuda_CountDataItems(data_mask);
|
|
|
|
int size = nsend * n_data_items * sizeof(X_FLOAT);
|
|
|
|
if(sdata->buffer_new or (size > sdata->buffersize))
|
|
Cuda_AtomVecCuda_UpdateBuffer(sdata, size);
|
|
|
|
X_FLOAT dx = 0.0;
|
|
X_FLOAT dy = 0.0;
|
|
X_FLOAT dz = 0.0;
|
|
|
|
if(pbc_flag != 0) {
|
|
if(sdata->domain.triclinic == 0) {
|
|
dx = pbc[0] * sdata->domain.prd[0];
|
|
dy = pbc[1] * sdata->domain.prd[1];
|
|
dz = pbc[2] * sdata->domain.prd[2];
|
|
} else {
|
|
dx = pbc[0];
|
|
dy = pbc[1];
|
|
dz = pbc[2];
|
|
}
|
|
}
|
|
|
|
int3 layout = getgrid(nsend);
|
|
dim3 threads(layout.z, 1, 1);
|
|
dim3 grid(layout.x, layout.y, 1);
|
|
|
|
if(sdata->atom.nlocal > 0) {
|
|
my_times time1, time2;
|
|
my_gettime(CLOCK_REALTIME, &time1);
|
|
|
|
Cuda_AtomVecCuda_PackBorder_Kernel<data_mask> <<< grid, threads, 0>>>((int*) sdata->comm.sendlist.dev_data, nsend, sdata->comm.maxlistlength, iswap, dx, dy, dz);
|
|
cudaThreadSynchronize();
|
|
|
|
my_gettime(CLOCK_REALTIME, &time2);
|
|
sdata->cuda_timings.comm_border_kernel_pack +=
|
|
time2.tv_sec - time1.tv_sec + 1.0 * (time2.tv_nsec - time1.tv_nsec) / 1000000000;
|
|
|
|
cudaMemcpy(buf_send, sdata->buffer, size, cudaMemcpyDeviceToHost);
|
|
CUT_CHECK_ERROR("Cuda_AtomVecCuda_PackBorder: Kernel execution failed");
|
|
|
|
my_gettime(CLOCK_REALTIME, &time1);
|
|
sdata->cuda_timings.comm_border_download +=
|
|
time1.tv_sec - time2.tv_sec + 1.0 * (time1.tv_nsec - time2.tv_nsec) / 1000000000;
|
|
|
|
}
|
|
|
|
return nsend * n_data_items;
|
|
}
|
|
|
|
template <const unsigned int data_mask>
|
|
int Cuda_AtomVecCuda_PackBorder_Self(cuda_shared_data* sdata, int n, int iswap, int first, int* pbc, int pbc_flag)
|
|
{
|
|
if(sdata->atom.update_nmax)
|
|
Cuda_AtomVecCuda_UpdateNmax<data_mask>(sdata);
|
|
|
|
if(sdata->atom.update_nlocal)
|
|
cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int));
|
|
|
|
int n_data_items = AtomVecCuda_CountDataItems(data_mask);
|
|
|
|
int size = n * n_data_items * sizeof(X_FLOAT);
|
|
|
|
if(sdata->buffer_new or (size > sdata->buffersize))
|
|
Cuda_AtomVecCuda_UpdateBuffer(sdata, size);
|
|
|
|
X_FLOAT dx = 0.0;
|
|
X_FLOAT dy = 0.0;
|
|
X_FLOAT dz = 0.0;
|
|
|
|
if(pbc_flag != 0) {
|
|
if(sdata->domain.triclinic == 0) {
|
|
dx = pbc[0] * sdata->domain.prd[0];
|
|
dy = pbc[1] * sdata->domain.prd[1];
|
|
dz = pbc[2] * sdata->domain.prd[2];
|
|
} else {
|
|
dx = pbc[0];
|
|
dy = pbc[1];
|
|
dz = pbc[2];
|
|
}
|
|
}
|
|
|
|
int3 layout = getgrid(n);
|
|
dim3 threads(layout.z, 1, 1);
|
|
dim3 grid(layout.x, layout.y, 1);
|
|
|
|
if(sdata->atom.nlocal > 0) {
|
|
my_times time1, time2;
|
|
my_gettime(CLOCK_REALTIME, &time1);
|
|
|
|
Cuda_AtomVecCuda_PackBorder_Self_Kernel<data_mask> <<< grid, threads, 0>>>((int*) sdata->comm.sendlist.dev_data, n, sdata->comm.maxlistlength, iswap, dx, dy, dz, first);
|
|
cudaThreadSynchronize();
|
|
|
|
my_gettime(CLOCK_REALTIME, &time2);
|
|
sdata->cuda_timings.comm_border_kernel_self +=
|
|
time2.tv_sec - time1.tv_sec + 1.0 * (time2.tv_nsec - time1.tv_nsec) / 1000000000;
|
|
|
|
CUT_CHECK_ERROR("Cuda_AtomVecCuda_PackBorder_Self: Kernel execution failed");
|
|
|
|
}
|
|
|
|
return n * n_data_items;
|
|
}
|
|
|
|
|
|
template <const unsigned int data_mask>
|
|
int Cuda_AtomVecCuda_UnpackBorder(cuda_shared_data* sdata, int n, int first, void* buf_recv)
|
|
{
|
|
my_times atime1, atime2;
|
|
my_gettime(CLOCK_REALTIME, &atime1);
|
|
|
|
if(sdata->atom.update_nmax)
|
|
Cuda_AtomVecCuda_UpdateNmax<data_mask>(sdata);
|
|
|
|
if(sdata->atom.update_nlocal)
|
|
cudaMemcpyToSymbol(MY_AP(nlocal) , & sdata->atom.nlocal , sizeof(int));
|
|
|
|
my_gettime(CLOCK_REALTIME, &atime2);
|
|
sdata->cuda_timings.test1 +=
|
|
atime2.tv_sec - atime1.tv_sec + 1.0 * (atime2.tv_nsec - atime1.tv_nsec) / 1000000000;
|
|
|
|
int n_data_items = AtomVecCuda_CountDataItems(data_mask);
|
|
|
|
int size = n * n_data_items * sizeof(X_FLOAT);
|
|
|
|
if(sdata->buffer_new or (size > sdata->buffersize))
|
|
Cuda_AtomVecCuda_UpdateBuffer(sdata, size);
|
|
|
|
int3 layout = getgrid(n);
|
|
dim3 threads(layout.z, 1, 1);
|
|
dim3 grid(layout.x, layout.y, 1);
|
|
|
|
if(sdata->atom.nlocal > 0) {
|
|
my_times time1, time2;
|
|
my_gettime(CLOCK_REALTIME, &time1);
|
|
|
|
cudaMemset((int*)(sdata->flag), 0, sizeof(int));
|
|
cudaMemcpy(sdata->buffer, (void*)buf_recv, size, cudaMemcpyHostToDevice);
|
|
|
|
my_gettime(CLOCK_REALTIME, &time2);
|
|
sdata->cuda_timings.comm_border_upload +=
|
|
time2.tv_sec - time1.tv_sec + 1.0 * (time2.tv_nsec - time1.tv_nsec) / 1000000000;
|
|
|
|
Cuda_AtomVecCuda_UnpackBorder_Kernel<data_mask> <<< grid, threads, 0>>>(n, first);
|
|
cudaThreadSynchronize();
|
|
|
|
my_gettime(CLOCK_REALTIME, &time1);
|
|
sdata->cuda_timings.comm_border_kernel_unpack +=
|
|
time1.tv_sec - time2.tv_sec + 1.0 * (time1.tv_nsec - time2.tv_nsec) / 1000000000;
|
|
|
|
cudaMemcpy(&sdata->comm.grow_flag, sdata->flag, sizeof(int), cudaMemcpyDeviceToHost);
|
|
|
|
CUT_CHECK_ERROR("Cuda_AtomVecCuda_UnpackBorder: Kernel execution failed");
|
|
|
|
}
|
|
|
|
return sdata->comm.grow_flag;
|
|
}
|
|
|
|
|
|
#include "atom_vec_angle_cuda.cu"
|
|
#include "atom_vec_atomic_cuda.cu"
|
|
#include "atom_vec_charge_cuda.cu"
|
|
#include "atom_vec_full_cuda.cu"
|
|
//#include "atom_vec_granular_cuda.cu"
|