Main Page   Namespace List   Class Hierarchy   Alphabetical List   Compound List   File List   Namespace Members   Compound Members   File Members   Related Pages  

msmpot_cuda_latcut.cu

Go to the documentation of this file.
00001 /***************************************************************************
00002  *cr
00003  *cr            (C) Copyright 2008-2009 The Board of Trustees of the
00004  *cr                        University of Illinois
00005  *cr                         All Rights Reserved
00006  *cr
00007  ***************************************************************************/
00008 
00009 /***************************************************************************
00010  * RCS INFORMATION:
00011  *
00012  *      $RCSfile: msmpot_cuda_latcut.cu,v $
00013  *      $Author: johns $        $Locker:  $             $State: Exp $
00014  *      $Revision: 1.4 $      $Date: 2010/06/03 20:07:10 $
00015  *
00016  ***************************************************************************/
00017 
00018 #include "msmpot_cuda.h"
00019 
00020 /* constants for lattice cutoff kernel */
00021 #define MAXLEVELS     28
00022 #define SUBCUBESZ     64
00023 #define LG_SUBCUBESZ   6
00024 
00025 #undef PRECOMP_1
00026 #define PRECOMP_1
00027 
00028 #undef UNROLL_1
00029 #define UNROLL_1
00030 
00031 #undef SHMEMCOPY
00032 #define SHMEMCOPY
00033 
00034 #undef UNROLL_2
00035 #define UNROLL_2
00036 
00037 __constant__ int4 sinfo[MAXLEVELS];
00038 /* subcube info: { {nx, ny, nz, bid_start}, ... } lookup table for each level,
00039  * where bid_start is starting index for level's threadblocks in flat array,
00040  * region of subcubes corresponding to threadblocks is surrounded by
00041  * padding layer of subcubes
00042  */
00043 
00044 __constant__ float lfac[MAXLEVELS];
00045 /* constant factor for each level: {1, 1/2, 1/4, ... } */
00046 
00047 __constant__ float wt[24*24*24];
00048 
00049 
00050 __global__ static void cuda_latcut(
00051     unsigned int nsubcubes,  /* total number of subcubes */
00052     int nlevels,     /* number of levels */
00053     int srad,        /* subcube radius */
00054     int padding,     /* how many subcubes padding around boundary */
00055     float *qgrids,   /* grids of charge, collapsed into flat array */
00056     float *egrids    /* grids of potential, collapsed into flat array */
00057     )
00058 {
00059   /* assert:  nlevels <= MAXLEVELS */
00060   /* assert:  srad <= 3 */
00061   /* assert:  1 <= padding <= srad */
00062   /* blockIdx.x is the flat index from start of inner subcube array */
00063   int soff = 0;          /* subcube offset to this level */
00064   int level = 0;         /* what level am I? */
00065 
00066   __shared__ float cq[8*8*8];
00067 
00068   unsigned int block_index = gridDim.x * blockIdx.y + blockIdx.x;
00069 
00070   if (block_index >= nsubcubes) return;
00071 
00072   /* find my soff and level in sinfo lookup table */
00073   while (block_index >= sinfo[level].w) {
00074     soff += (sinfo[level].x * sinfo[level].y * sinfo[level].z);
00075     level++;
00076   }
00077 
00078   /* start of charge grid for this level */
00079   float *qlevel = qgrids + soff * SUBCUBESZ;
00080 
00081   /* calculate my 3D subcube index relative to my level */
00082   int nx = sinfo[level].x;  /* number of subcubes in x-dim */
00083   int ny = sinfo[level].y;  /* number of subcubes in y-dim */
00084   int nz = sinfo[level].z;  /* number of subcubes in z-dim */
00085 
00086   int boff = block_index - (level > 0 ? sinfo[level-1].w : 0);
00087     /* threadblock offset */
00088   int sbx = nx - 2*padding;  /* dimensions of inner subcube array */
00089   int sby = ny - 2*padding;
00090   /* int sbz = nz - 2*padding; */
00091   /* assert:  0 <= boff < sbx*sby*sbz */
00092   /* need to find (sx,sy,sz) subcube index (inner array + padding) */
00093   int nrow = boff / sbx;
00094   int sx = (boff % sbx) + padding;  /* x subcube index (pad <= sx < nx-pad) */
00095   int sz = (nrow / sby) + padding;  /* z subcube index (pad <= sz < nz-pad) */
00096   int sy = (nrow % sby) + padding;  /* y subcube index (pad <= sy < ny-pad) */
00097 
00098   int tx = threadIdx.x;     /* thread index within subcube */
00099   int ty = threadIdx.y;
00100   int tz = threadIdx.z;
00101 
00102   /* find index boundaries of subcube neighbors */
00103   int ax = sx - srad;
00104   if (ax < 0) ax = 0;
00105   int bx = sx + srad;
00106   if (bx >= nx) bx = nx-1;
00107   int ay = sy - srad;
00108   if (ay < 0) ay = 0;
00109   int by = sy + srad;
00110   if (by >= ny) by = ny-1;
00111   int az = sz - srad;
00112   if (az < 0) az = 0;
00113   int bz = sz + srad;
00114   if (bz >= nz) bz = nz-1;
00115   /* assert:  ax < bx, ay < by, az < bz */
00116   int mx, my, mz;
00117 
00118   /* flat thread ID */
00119   int tid = (tz*4 + ty)*4 + tx;
00120 
00121   /* loop over neighboring subcubes */
00122   float e = 0;
00123   for (mz = az;  mz < bz;  mz++) {
00124     for (my = ay;  my < by;  my++) {
00125 #ifdef SHMEMCOPY
00126       int addr;
00127       float *q;
00128 
00129 #ifdef UNROLL_2
00130       q = qlevel + (((mz+0)*ny + (my+0))*nx + ax) * SUBCUBESZ;
00131       addr = ((tz + 4*0)*8 + (ty + 4*0))*8 + tx;
00132       cq[addr+4] = q[tid];
00133 
00134       q = qlevel + (((mz+0)*ny + (my+1))*nx + ax) * SUBCUBESZ;
00135       addr = ((tz + 4*0)*8 + (ty + 4*1))*8 + tx;
00136       cq[addr+4] = q[tid];
00137 
00138       q = qlevel + (((mz+1)*ny + (my+0))*nx + ax) * SUBCUBESZ;
00139       addr = ((tz + 4*1)*8 + (ty + 4*0))*8 + tx;
00140       cq[addr+4] = q[tid];
00141 
00142       q = qlevel + (((mz+1)*ny + (my+1))*nx + ax) * SUBCUBESZ;
00143       addr = ((tz + 4*1)*8 + (ty + 4*1))*8 + tx;
00144       cq[addr+4] = q[tid];
00145 #else
00146       int j, k;
00147       /* copy 4 more subcubes from global memory */
00148       for (k = 0;  k < 2;  k++) {
00149         for (j = 0;  j < 2;  j++) {
00150           int qsid = ((mz+k)*ny + (my+j))*nx + ax;
00151           float *q = qlevel + qsid * SUBCUBESZ;
00152           int addr = ((tz + 4*k)*8 + (ty + 4*j))*8 + tx;
00153           cq[addr+4] = q[tid];
00154         }
00155       }
00156 #endif /* UNROLL_2 */
00157 
00158 #endif
00159       for (mx = ax;  mx < bx;  mx++) {
00160 
00161 #if !defined(SHMEMCOPY)
00162         int i, j, k;
00163 
00164         /* read block of 8 subcubes starting at (mx,my,mz) into shared mem */
00165         for (k = 0;  k < 2;  k++) {
00166           for (j = 0;  j < 2;  j++) {
00167             for (i = 0;  i < 2;  i++) {
00168 
00169               int qsid = ((mz+k)*ny + (my+j))*nx + (mx+i);
00170               float *q = qlevel + qsid * SUBCUBESZ;
00171 
00172               int idest = ((tz + 4*k)*8 + (ty + 4*j))*8 + (tx + 4*i);
00173 
00174               cq[idest] = q[tid];  /* coalesced read from global mem */
00175             }
00176           }
00177         }
00178 #else
00179 
00180 #ifdef UNROLL_2
00181         /* shift 4 subcubes in shared memory */
00182         addr = ((tz + 4*0)*8 + (ty + 4*0))*8 + tx;
00183         cq[addr] = cq[addr+4];
00184 
00185         addr = ((tz + 4*0)*8 + (ty + 4*1))*8 + tx;
00186         cq[addr] = cq[addr+4];
00187 
00188         addr = ((tz + 4*1)*8 + (ty + 4*0))*8 + tx;
00189         cq[addr] = cq[addr+4];
00190 
00191         addr = ((tz + 4*1)*8 + (ty + 4*1))*8 + tx;
00192         cq[addr] = cq[addr+4];
00193 
00194         /* copy 4 more subcubes from global memory */
00195         q = qlevel + (((mz+0)*ny + (my+0))*nx + (mx+1)) * SUBCUBESZ;
00196         addr = ((tz + 4*0)*8 + (ty + 4*0))*8 + tx;
00197         cq[addr+4] = q[tid];
00198 
00199         q = qlevel + (((mz+0)*ny + (my+1))*nx + (mx+1)) * SUBCUBESZ;
00200         addr = ((tz + 4*0)*8 + (ty + 4*1))*8 + tx;
00201         cq[addr+4] = q[tid];
00202 
00203         q = qlevel + (((mz+1)*ny + (my+0))*nx + (mx+1)) * SUBCUBESZ;
00204         addr = ((tz + 4*1)*8 + (ty + 4*0))*8 + tx;
00205         cq[addr+4] = q[tid];
00206 
00207         q = qlevel + (((mz+1)*ny + (my+1))*nx + (mx+1)) * SUBCUBESZ;
00208         addr = ((tz + 4*1)*8 + (ty + 4*1))*8 + tx;
00209         cq[addr+4] = q[tid];
00210 #else
00211         /* shift 4 subcubes in shared memory */
00212         for (k = 0;  k < 2;  k++) {
00213           for (j = 0;  j < 2;  j++) {
00214             int addr = ((tz + 4*k)*8 + (ty + 4*j))*8 + tx;
00215             cq[addr] = cq[addr+4];
00216           }
00217         }
00218         /* copy 4 more subcubes from global memory */
00219         for (k = 0;  k < 2;  k++) {
00220           for (j = 0;  j < 2;  j++) {
00221             int qsid = ((mz+k)*ny + (my+j))*nx + (mx+1);
00222             q = qlevel + qsid * SUBCUBESZ;
00223             addr = ((tz + 4*k)*8 + (ty + 4*j))*8 + tx;
00224             cq[addr+4] = q[tid];
00225           }
00226         }
00227 #endif /* UNROLL_2 */
00228 
00229 #endif
00230         __syncthreads();
00231 
00232         /* lowest corner of weight subcube to apply */
00233         int wx = (mx-sx+srad)*4;
00234         int wy = (my-sy+srad)*4;
00235         int wz = (mz-sz+srad)*4;
00236 
00237 #if defined(SHMEMCOPY) && defined(UNROLL_2) && defined(UNROLL_1)
00238         int j, k;
00239 #elif defined(SHMEMCOPY) && defined(UNROLL_2)
00240         int i, j, k;
00241 #elif defined(SHMEMCOPY)
00242         int i;
00243 #endif
00244 
00245         for (k = 0;  k < 4;  k++) {
00246           for (j = 0;  j < 4;  j++) {
00247 #ifdef PRECOMP_1
00248             int cq_index_jk = ((tz+k)*8 + (ty+j))*8;
00249             int wt_index_jk = ((wz+k)*(8*srad) + (wy+j))*(8*srad);
00250 #endif
00251 
00252 #if !defined(UNROLL_1)
00253             for (i = 0;  i < 4;  i++) {
00254 #if !defined(PRECOMP_1)
00255               int cq_index = ((tz+k)*8 + (ty+j))*8 + (tx+i);
00256               int wt_index = ((wz+k)*(8*srad) + (wy+j))*(8*srad) + (wx+i);
00257 #else
00258               int cq_index = cq_index_jk + (tx+i);
00259               int wt_index = wt_index_jk + (wx+i);
00260 #endif
00261               e += cq[cq_index] * wt[wt_index];
00262 
00263             }
00264 #else
00265             int cq_index;
00266             int wt_index;
00267 
00268 #if !defined(PRECOMP_1)
00269             cq_index = ((tz+k)*8 + (ty+j))*8 + (tx+0);
00270             wt_index = ((wz+k)*(8*srad) + (wy+j))*(8*srad) + (wx+0);
00271 #else
00272             cq_index = cq_index_jk + (tx+0);
00273             wt_index = wt_index_jk + (wx+0);
00274 #endif
00275             e += cq[cq_index] * wt[wt_index];
00276 
00277 #if !defined(PRECOMP_1)
00278             cq_index = ((tz+k)*8 + (ty+j))*8 + (tx+1);
00279             wt_index = ((wz+k)*(8*srad) + (wy+j))*(8*srad) + (wx+1);
00280 #else
00281             cq_index = cq_index_jk + (tx+1);
00282             wt_index = wt_index_jk + (wx+1);
00283 #endif
00284             e += cq[cq_index] * wt[wt_index];
00285 
00286 #if !defined(PRECOMP_1)
00287             cq_index = ((tz+k)*8 + (ty+j))*8 + (tx+2);
00288             wt_index = ((wz+k)*(8*srad) + (wy+j))*(8*srad) + (wx+2);
00289 #else
00290             cq_index = cq_index_jk + (tx+2);
00291             wt_index = wt_index_jk + (wx+2);
00292 #endif
00293             e += cq[cq_index] * wt[wt_index];
00294 
00295 #if !defined(PRECOMP_1)
00296             cq_index = ((tz+k)*8 + (ty+j))*8 + (tx+3);
00297             wt_index = ((wz+k)*(8*srad) + (wy+j))*(8*srad) + (wx+3);
00298 #else
00299             cq_index = cq_index_jk + (tx+3);
00300             wt_index = wt_index_jk + (wx+3);
00301 #endif
00302             e += cq[cq_index] * wt[wt_index];
00303 #endif /* UNROLL_1 */
00304 
00305           }
00306         }
00307         __syncthreads();
00308 
00309       }
00310     }
00311   }
00312   e *= lfac[level];  /* scale by weighting factor for this level */
00313 
00314   float *eout = egrids + (soff + (sz*ny + sy)*nx + sx) * SUBCUBESZ;
00315   eout[ (tz*4 + ty)*4 + tx ] = e;
00316 }
00317 
00318 
00319 /*
00320  * call when finished
00321  */
00322 void Msmpot_cuda_cleanup_latcut(MsmpotCuda *mc) {
00323   cudaFree(mc->device_qgrids);  /* free device memory allocations */
00324   cudaFree(mc->device_egrids);
00325   free(mc->host_qgrids);
00326   free(mc->host_egrids);
00327   free(mc->host_wt);
00328   free(mc->host_sinfo);
00329   free(mc->host_lfac);  /* free host memory allocations */
00330 }
00331 
00332 
00333 int Msmpot_cuda_setup_latcut(MsmpotCuda *mc) {
00334   Msmpot *msm = mc->msmpot;
00335   const float hx = msm->hx;
00336   const float hy = msm->hy;
00337   const float hz = msm->hz;
00338   float hmin;  /* minimum of hx, hy, hz */
00339   const float a = msm->a;
00340   const int split = msm->split;
00341   const int maxlevels = msm->maxlevels;
00342   int nlevels = msm->nlevels - 1;  /* don't do top level on GPU */
00343   int nrad;
00344   int srad;
00345   int pad;
00346   int i, j, k, ii, jj, kk;
00347   int index;
00348   long btotal, stotal, maxwts, maxgridpts, memsz;
00349   float s, t, gs, gt;
00350   float lfac;
00351   float *wt;
00352 
00353   if (nlevels > MAXLEVELS) return ERROR(MSMPOT_ERROR_CUDA_SUPPORT);
00354   mc->lk_nlevels = nlevels;
00355   hmin = hx;
00356   if (hmin < hy)  hmin = hy;
00357   if (hmin < hz)  hmin = hz;
00358   nrad = (int) ceilf(2*a/hmin) - 1;
00359   srad = (int) ceilf((nrad + 1) / 4.f);
00360   if (srad > 3) return ERROR(MSMPOT_ERROR_CUDA_SUPPORT);
00361   mc->lk_srad = srad;
00362   if (msm->isperiodic) {
00363     pad = srad;  /* if periodic in ANY dimension */
00364   }
00365   else {
00366     pad = 1;  /* for non-periodic systems */
00367   }
00368   mc->lk_padding = pad;
00369 #ifdef MSMPOT_DEBUG
00370   printf("a=%g  h=%g\n", a, h);
00371   printf("nrad=%d\n", nrad);
00372   printf("srad=%d\n", srad);
00373   printf("pad=%d\n", pad);
00374 #endif
00375 
00376   if (mc->maxlevels < maxlevels) {
00377     void *v;
00378     v = realloc(mc->host_lfac, maxlevels * sizeof(float));
00379     if (NULL == v) return ERROR(MSMPOT_ERROR_MALLOC);
00380     mc->host_lfac = (float *) v;
00381     v = realloc(mc->host_sinfo, maxlevels * 4 * sizeof(int));
00382     if (NULL == v) return ERROR(MSMPOT_ERROR_MALLOC);
00383     mc->host_sinfo = (int *) v;
00384     mc->maxlevels = maxlevels;
00385   }
00386 
00387   lfac = 1.f;
00388   for (i = 0;  i < nlevels;  i++) {
00389     mc->host_lfac[i] = lfac;
00390     lfac *= 0.5f;
00391   }
00392 
00393   stotal = 0;
00394   btotal = 0;
00395   for (i = 0;  i < nlevels;  i++) {
00396     /* determine lattice dimensions measured in subcubes */
00397     const floatGrid *f = &(mc->msmpot->qh[i]);
00398     int nx = mc->host_sinfo[4*i    ] = (int) ceilf(f->ni * 0.25f) + 2*pad;
00399     int ny = mc->host_sinfo[4*i + 1] = (int) ceilf(f->nj * 0.25f) + 2*pad;
00400     int nz = mc->host_sinfo[4*i + 2] = (int) ceilf(f->nk * 0.25f) + 2*pad;
00401     stotal += nx * ny * nz;
00402     btotal += (nx - 2*pad) * (ny - 2*pad) * (nz - 2*pad);
00403     mc->host_sinfo[4* i + 3] = btotal;
00404 #ifdef MSMPOT_DEBUG
00405     printf("\nlevel %d:  ni=%2d  nj=%2d  nk=%2d\n", i, f->ni, f->nj, f->nk);
00406     printf("          nx=%2d  ny=%2d  nz=%2d  stotal=%d\n",
00407         nx, ny, nz, stotal);
00408     printf("          bx=%2d  by=%2d  bz=%2d  btotal=%d\n",
00409         nx-2*pad, ny-2*pad, nz-2*pad, btotal);
00410 #endif
00411   }
00412 #ifdef MSMPOT_DEBUG
00413   printf("\n");
00414 #endif
00415   /* stotal counts total number of subcubes for collapsed grid hierarchy */
00416   mc->subcube_total = stotal;
00417   mc->block_total = btotal;
00418 
00419 #ifdef MSMPOT_DEBUG
00420   printf("nlevels=%d\n", nlevels);
00421   for (i = 0;  i < nlevels;  i++) {
00422     printf("ni=%d  nj=%d  nk=%d\n",
00423         msm->qh[i].ni, msm->qh[i].nj, msm->qh[i].nk);
00424     printf("nx=%d  ny=%d  nz=%d  nw=%d\n",
00425         mc->host_sinfo[4*i    ],
00426         mc->host_sinfo[4*i + 1],
00427         mc->host_sinfo[4*i + 2],
00428         mc->host_sinfo[4*i + 3]);
00429   }
00430 #endif
00431 
00432   /* allocate and calculate weights for lattice cutoff */
00433   maxwts = (8*srad) * (8*srad) * (8*srad);
00434   if (mc->maxwts < maxwts) {
00435     void *v = realloc(mc->host_wt, maxwts * sizeof(float));
00436     if (NULL == v) return ERROR(MSMPOT_ERROR_MALLOC);
00437     mc->host_wt = (float *) v;
00438     mc->maxwts = maxwts;
00439   }
00440   wt = mc->host_wt;
00441   for (kk = 0;  kk < 8*srad;  kk++) {
00442     for (jj = 0;  jj < 8*srad;  jj++) {
00443       for (ii = 0;  ii < 8*srad;  ii++) {
00444         index = (kk*(8*srad) + jj)*(8*srad) + ii;
00445         i = ii - 4*srad;  /* distance (in grid points) from center */
00446         j = jj - 4*srad;
00447         k = kk - 4*srad;
00448         s = (i*i*hx*hx + j*j*hy*hy + k*k*hz*hz) / (a*a);
00449         t = 0.25f * s;
00450         if (t >= 1) {
00451           wt[index] = 0;
00452         }
00453         else if (s >= 1) {
00454           gs = 1/sqrtf(s);
00455           SPOLY(&gt, t, split);
00456           wt[index] = (gs - 0.5f * gt) / a;
00457         }
00458         else {
00459           SPOLY(&gs, s, split);
00460           SPOLY(&gt, t, split);
00461           wt[index] = (gs - 0.5f * gt) / a;
00462         }
00463       }
00464     }
00465   }
00466 
00467   /* allocate host memory flat array of subcubes */
00468   maxgridpts = stotal * SUBCUBESZ;
00469   memsz = maxgridpts * sizeof(float);
00470   if (mc->maxgridpts < memsz) {
00471     void *v;
00472     v = realloc(mc->host_qgrids, memsz);
00473     if (NULL == v) return ERROR(MSMPOT_ERROR_MALLOC);
00474     mc->host_qgrids = (float *) v;
00475     v = realloc(mc->host_egrids, memsz);
00476     if (NULL == v) return ERROR(MSMPOT_ERROR_MALLOC);
00477     mc->host_egrids = (float *) v;
00478     cudaFree(mc->device_qgrids);
00479     CUERR(MSMPOT_ERROR_CUDA_MALLOC);
00480     cudaMalloc(&v, memsz);
00481     CUERR(MSMPOT_ERROR_CUDA_MALLOC);
00482     mc->device_qgrids = (float *) v;
00483     cudaFree(mc->device_egrids);
00484     CUERR(MSMPOT_ERROR_CUDA_MALLOC);
00485     cudaMalloc(&v, memsz);
00486     CUERR(MSMPOT_ERROR_CUDA_MALLOC);
00487     mc->device_egrids = (float *) v;
00488     mc->maxgridpts = maxgridpts;
00489   }
00490 
00491   return MSMPOT_SUCCESS;
00492 }
00493 
00494 
00495 /* condense q grid hierarchy into flat array of subcubes */
00496 int Msmpot_cuda_condense_qgrids(MsmpotCuda *mc) {
00497   const int *host_sinfo = mc->host_sinfo;
00498   float *host_qgrids = mc->host_qgrids;
00499 
00500   const long memsz = mc->subcube_total * SUBCUBESZ * sizeof(float);
00501   const int nlevels = mc->lk_nlevels;
00502   const int pad = mc->lk_padding;
00503   int level, in, jn, kn, i, j, k;
00504   int isrc, jsrc, ksrc, subcube_index, grid_index, off;
00505 
00506   const int ispx = (IS_SET_X(mc->msmpot->isperiodic) != 0);
00507   const int ispy = (IS_SET_Y(mc->msmpot->isperiodic) != 0);
00508   const int ispz = (IS_SET_Z(mc->msmpot->isperiodic) != 0);
00509 
00510   memset(host_qgrids, 0, memsz);  /* zero the qgrids subcubes */
00511 
00512   off = 0;
00513   for (level = 0;  level < nlevels;  level++) {
00514     const floatGrid *qgrid = &(mc->msmpot->qh[level]);
00515     const float *qbuffer = qgrid->buffer;
00516 
00517     const int ni = (int) (qgrid->ni);
00518     const int nj = (int) (qgrid->nj);
00519     const int nk = (int) (qgrid->nk);
00520 
00521     const int nx = host_sinfo[4*level    ];
00522     const int ny = host_sinfo[4*level + 1];
00523     const int nz = host_sinfo[4*level + 2];
00524 
00525 #ifdef MSMPOT_DEBUG
00526     printf("level=%d\n", level);
00527     printf("  nx=%d  ny=%d  nz=%d\n", nx, ny, nz);
00528     printf("  ni=%d  nj=%d  nk=%d\n", ni, nj, nk);
00529 #endif
00530 
00531     for (kn = 0;  kn < nz;  kn++) {
00532       for (jn = 0;  jn < ny;  jn++) {
00533         for (in = 0;  in < nx;  in++) {
00534 
00535           for (k = 0;  k < 4;  k++) {
00536             ksrc = (kn-pad)*4 + k;
00537             if (ispz) {
00538               while (ksrc < 0)    ksrc += nk;
00539               while (ksrc >= nk)  ksrc -= nk;
00540             }
00541             else if (ksrc < 0 || ksrc >= nk) break;
00542 
00543             for (j = 0;  j < 4;  j++) {
00544               jsrc = (jn-pad)*4 + j;
00545               if (ispy) {
00546                 while (jsrc < 0)    jsrc += nj;
00547                 while (jsrc >= nj)  jsrc -= nj;
00548               }
00549               else if (jsrc < 0 || jsrc >= nj) break;
00550 
00551               for (i = 0;  i < 4;  i++) {
00552                 isrc = (in-pad)*4 + i;
00553                 if (ispx) {
00554                   while (isrc < 0)    isrc += ni;
00555                   while (isrc >= ni)  isrc -= ni;
00556                 }
00557                 else if (isrc < 0 || isrc >= ni) break;
00558 
00559                 grid_index = (ksrc * nj + jsrc) * ni + isrc;
00560                 subcube_index = (((kn*ny + jn)*nx + in) + off) * SUBCUBESZ
00561                   + (k*4 + j)*4 + i;
00562 
00563                 host_qgrids[subcube_index] = qbuffer[grid_index];
00564               }
00565             }
00566           } /* loop over points in a subcube */
00567 
00568         }
00569       }
00570     } /* loop over subcubes in a level */
00571 
00572     off += nx * ny * nz;  /* offset to next level */
00573 
00574   } /* loop over levels */
00575 
00576   return 0;
00577 }
00578 
00579 
00580 /* expand flat array of subcubes into e grid hierarchy */
00581 int Msmpot_cuda_expand_egrids(MsmpotCuda *mc) {
00582   const int *host_sinfo = mc->host_sinfo;
00583   const float *host_egrids = mc->host_egrids;
00584 
00585   const int nlevels = mc->lk_nlevels;
00586   const int pad = mc->lk_padding;
00587   int level, in, jn, kn, i, j, k;
00588   int isrc, jsrc, ksrc, subcube_index, grid_index, off;
00589 
00590   off = 0;
00591   for (level = 0;  level < nlevels;  level++) {
00592     floatGrid *egrid = &(mc->msmpot->eh[level]);
00593     float *ebuffer = egrid->buffer;
00594 
00595     const int ni = (int) (egrid->ni);
00596     const int nj = (int) (egrid->nj);
00597     const int nk = (int) (egrid->nk);
00598 
00599     const int nx = host_sinfo[4*level    ];
00600     const int ny = host_sinfo[4*level + 1];
00601     const int nz = host_sinfo[4*level + 2];
00602 
00603     for (kn = pad;  kn < nz-pad;  kn++) {
00604       for (jn = pad;  jn < ny-pad;  jn++) {
00605         for (in = pad;  in < nx-pad;  in++) {
00606 
00607           for (k = 0;  k < 4;  k++) {
00608             ksrc = (kn-pad)*4 + k;
00609             if (ksrc >= nk) break;
00610 
00611             for (j = 0;  j < 4;  j++) {
00612               jsrc = (jn-pad)*4 + j;
00613               if (jsrc >= nj) break;
00614 
00615               for (i = 0;  i < 4;  i++) {
00616                 isrc = (in-pad)*4 + i;
00617                 if (isrc >= ni) break;
00618 
00619                 grid_index = (ksrc * nj + jsrc) * ni + isrc;
00620                 subcube_index = (((kn*ny + jn)*nx + in) + off) * SUBCUBESZ
00621                   + (k*4 + j)*4 + i;
00622 
00623                 ebuffer[grid_index] = host_egrids[subcube_index];
00624               }
00625             }
00626           } /* loop over points in a subcube */
00627 
00628         }
00629       }
00630     } /* loop over subcubes in a level */
00631 
00632     off += nx * ny * nz;  /* offset to level */
00633 
00634   } /* loop over levels */
00635 
00636   return 0;
00637 }
00638 
00639 
00640 int Msmpot_cuda_compute_latcut(MsmpotCuda *mc) {
00641   const int nlevels = mc->lk_nlevels;
00642   const int srad = mc->lk_srad;
00643   const int padding = mc->lk_padding;
00644   const int wt_total = (8*srad) * (8*srad) * (8*srad);
00645   const long memsz = mc->subcube_total * SUBCUBESZ * sizeof(float);
00646 
00647   dim3 gridDim, blockDim;
00648 
00649   unsigned int bx = mc->block_total;
00650   unsigned int by = 1;
00651 #define MAX_GRID_DIM  65536u
00652 
00653   while (bx > MAX_GRID_DIM) {
00654     bx >>= 1;  /* divide by 2 */
00655     by <<= 1;  /* multiply by 2 */
00656   }
00657   if (bx * by < (unsigned int)(mc->block_total)) bx++;
00658   if (bx > MAX_GRID_DIM || by > MAX_GRID_DIM) {
00659     /* subcube array length is too large to launch kernel */
00660     return ERROR(MSMPOT_ERROR_CUDA_SUPPORT);
00661   }
00662  
00663   gridDim.x = (int) bx;
00664   gridDim.y = (int) by;
00665   gridDim.z = 1;
00666 
00667   blockDim.x = 4;
00668   blockDim.y = 4;
00669   blockDim.z = 4;
00670 
00671   /* copy some host memory data into device constant memory */
00672   cudaMemcpyToSymbol(sinfo, mc->host_sinfo, nlevels * sizeof(int4), 0);
00673   CUERR(MSMPOT_ERROR_CUDA_MEMCPY);
00674   cudaMemcpyToSymbol(lfac, mc->host_lfac, nlevels * sizeof(float), 0);
00675   CUERR(MSMPOT_ERROR_CUDA_MEMCPY);
00676   cudaMemcpyToSymbol(wt, mc->host_wt, wt_total * sizeof(float), 0);
00677   CUERR(MSMPOT_ERROR_CUDA_MEMCPY);
00678 
00679   /* copy qgrids from host to device */
00680   cudaMemcpy(mc->device_qgrids, mc->host_qgrids, memsz, cudaMemcpyHostToDevice);
00681   CUERR(MSMPOT_ERROR_CUDA_MEMCPY);
00682 
00683   /* invoke kernel */
00684 #ifdef MSMPOT_DEBUG
00685   printf("gridDim.x=%d\n", gridDim.x);
00686   printf("gridDim.y=%d\n", gridDim.y);
00687   printf("nsubcubes=%u  (using %u extra thread blocks)\n",
00688       (uint)(mc->block_total),
00689       (gridDim.x*gridDim.y - (uint)(mc->block_total)));
00690   printf("nlevels=%d\n", nlevels);
00691   printf("srad=%d\n", srad);
00692   printf("padding=%d\n", padding);
00693   printf("address of qgrids=%lx\n", (long) (mc->device_qgrids));
00694   printf("address of egrids=%lx\n", (long) (mc->device_egrids));
00695 #endif
00696   cuda_latcut<<<gridDim, blockDim, 0>>>((unsigned int)(mc->block_total),
00697       nlevels, srad, padding, mc->device_qgrids, mc->device_egrids);
00698   CUERR(MSMPOT_ERROR_CUDA_KERNEL);
00699 
00700   /* copy egrids from device to host */
00701   cudaMemcpy(mc->host_egrids, mc->device_egrids, memsz, cudaMemcpyDeviceToHost);
00702   CUERR(MSMPOT_ERROR_CUDA_MEMCPY);
00703 
00704   return 0;
00705 }

Generated on Fri Oct 4 02:44:22 2024 for VMD (current) by doxygen1.2.14 written by Dimitri van Heesch, © 1997-2002