Inheritance diagram for PmeZPencil:
Public Member Functions | |
| PmeZPencil_SDAG_CODE | PmeZPencil () |
| PmeZPencil (CkMigrateMessage *) | |
| void | fft_init () |
| void | recv_grid (const PmeGridMsg *) |
| void | forward_fft () |
| void | send_trans () |
| void | recv_untrans (const PmeUntransMsg *) |
| void | backward_fft () |
| void | send_ungrid (PmeGridMsg *) |
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Definition at line 2420 of file ComputePme.C. 02420 { __sdag_init(); setMigratable(false); }
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Definition at line 2421 of file ComputePme.C. 02421 { __sdag_init(); setMigratable (false); }
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Definition at line 2983 of file ComputePme.C. References PmeGrid::dim3, PmePencilInitMsgData::grid, j, PmeGrid::K1, PmeGrid::K2, and PmeGrid::K3. 02983 {
02984 #ifdef NAMD_FFTW
02985 rfftwnd_complex_to_real(backward_plan, nx*ny,
02986 (fftw_complex *) data, 1, initdata.grid.dim3/2, work, 1, 0);
02987 #endif
02988
02989 #if CMK_BLUEGENEL
02990 CmiNetworkProgress();
02991 #endif
02992
02993 #ifdef FFTCHECK
02994 int dim3 = initdata.grid.dim3;
02995 int K1 = initdata.grid.K1;
02996 int K2 = initdata.grid.K2;
02997 int K3 = initdata.grid.K3;
02998 float scale = 1. / (1. * K1 * K2 * K3);
02999 float maxerr = 0.;
03000 float maxstd = 0.;
03001 int mi, mj, mk; mi = mj = mk = -1;
03002 float std_base = 100. * (thisIndex.x+1.) + 10. * (thisIndex.y+1.);
03003 const float *d = data;
03004 for ( int i=0; i<nx; ++i ) {
03005 for ( int j=0; j<ny; ++j, d += dim3 ) {
03006 for ( int k=0; k<K3; ++k ) {
03007 float std = 10. * (10. * (10. * std_base + i) + j) + k;
03008 float err = scale * d[k] - std;
03009 if ( fabsf(err) > fabsf(maxerr) ) {
03010 maxerr = err;
03011 maxstd = std;
03012 mi = i; mj = j; mk = k;
03013 }
03014 }
03015 }
03016 }
03017 CkPrintf("pencil %d %d max error %f at %d %d %d (should be %f)\n",
03018 thisIndex.x, thisIndex.y, maxerr, mi, mj, mk, maxstd);
03019 #endif
03020 }
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Definition at line 2474 of file ComputePme.C. References PmeGrid::block1, PmeGrid::block2, PmeGrid::dim3, SimParameters::FFTWEstimate, PmePencilInitMsgData::grid, PmeGrid::K1, PmeGrid::K2, PmeGrid::K3, NAMD_die(), PmePencil< CBase_PmeZPencil >::order_init(), Node::simParameters, simParams, and PmePencilInitMsgData::zBlocks. 02474 {
02475 CProxy_Node nd(CkpvAccess(BOCclass_group).node);
02476 Node *node = nd.ckLocalBranch();
02477 SimParameters *simParams = node->simParameters;
02478
02479 int K1 = initdata.grid.K1;
02480 int K2 = initdata.grid.K2;
02481 int K3 = initdata.grid.K3;
02482 int dim3 = initdata.grid.dim3;
02483 int block1 = initdata.grid.block1;
02484 int block2 = initdata.grid.block2;
02485
02486 nx = block1;
02487 if ( (thisIndex.x + 1) * block1 > K1 ) nx = K1 - thisIndex.x * block1;
02488 ny = block2;
02489 if ( (thisIndex.y + 1) * block2 > K2 ) ny = K2 - thisIndex.y * block2;
02490
02491 data = new float[nx*ny*dim3];
02492 work = new float[dim3];
02493
02494 order_init(initdata.zBlocks);
02495
02496 #ifdef NAMD_FFTW
02497 CmiLock(ComputePmeMgr::fftw_plan_lock);
02498
02499 forward_plan = rfftwnd_create_plan_specific(1, &K3, FFTW_REAL_TO_COMPLEX,
02500 ( simParams->FFTWEstimate ? FFTW_ESTIMATE : FFTW_MEASURE )
02501 | FFTW_IN_PLACE | FFTW_USE_WISDOM, data, 1, work, 1);
02502 backward_plan = rfftwnd_create_plan_specific(1, &K3, FFTW_COMPLEX_TO_REAL,
02503 ( simParams->FFTWEstimate ? FFTW_ESTIMATE : FFTW_MEASURE )
02504 | FFTW_IN_PLACE | FFTW_USE_WISDOM, data, 1, work, 1);
02505
02506 CmiUnlock(ComputePmeMgr::fftw_plan_lock);
02507 #else
02508 NAMD_die("Sorry, FFTW must be compiled in to use PME.");
02509 #endif
02510 }
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Definition at line 2628 of file ComputePme.C. References PmeGrid::dim3, PmePencilInitMsgData::grid, j, and PmeGrid::K3. 02628 {
02629 #ifdef FFTCHECK
02630 int dim3 = initdata.grid.dim3;
02631 int K3 = initdata.grid.K3;
02632 float std_base = 100. * (thisIndex.x+1.) + 10. * (thisIndex.y+1.);
02633 float *d = data;
02634 for ( int i=0; i<nx; ++i ) {
02635 for ( int j=0; j<ny; ++j, d += dim3 ) {
02636 for ( int k=0; k<dim3; ++k ) {
02637 d[k] = 10. * (10. * (10. * std_base + i) + j) + k;
02638 }
02639 }
02640 }
02641 #endif
02642 #ifdef NAMD_FFTW
02643 rfftwnd_real_to_complex(forward_plan, nx*ny,
02644 data, 1, initdata.grid.dim3, (fftw_complex *) work, 1, 0);
02645 #endif
02646 #ifdef ZEROCHECK
02647 int dim3 = initdata.grid.dim3;
02648 int K3 = initdata.grid.K3;
02649 float *d = data;
02650 for ( int i=0; i<nx; ++i ) {
02651 for ( int j=0; j<ny; ++j, d += dim3 ) {
02652 for ( int k=0; k<dim3; ++k ) {
02653 if ( d[k] == 0. ) CkPrintf("0 in Z at %d %d %d %d %d %d %d %d %d\n",
02654 thisIndex.x, thisIndex.y, i, j, k, nx, ny, dim3);
02655 }
02656 }
02657 }
02658 #endif
02659 }
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Definition at line 2598 of file ComputePme.C. References PmeGrid::dim3, PmeGridMsg::fgrid, PmePencilInitMsgData::grid, PmeGridMsg::hasData, j, PmeGridMsg::lattice, PmeGridMsg::qgrid, PmeGridMsg::sequence, PmeGridMsg::zlist, and PmeGridMsg::zlistlen. 02598 {
02599
02600 int dim3 = initdata.grid.dim3;
02601 if ( imsg == 0 ) {
02602 lattice = msg->lattice;
02603 sequence = msg->sequence;
02604 memset(data, 0, sizeof(float) * nx*ny*dim3);
02605 }
02606
02607 if ( ! msg->hasData ) return;
02608
02609 int zlistlen = msg->zlistlen;
02610 int *zlist = msg->zlist;
02611 char *fmsg = msg->fgrid;
02612 float *qmsg = msg->qgrid;
02613 float *d = data;
02614 int numGrids = 1; // pencil FFT doesn't support multiple grids
02615 for ( int g=0; g<numGrids; ++g ) {
02616 for ( int i=0; i<nx; ++i ) {
02617 for ( int j=0; j<ny; ++j, d += dim3 ) {
02618 if( *(fmsg++) ) {
02619 for ( int k=0; k<zlistlen; ++k ) {
02620 d[zlist[k]] += *(qmsg++);
02621 }
02622 }
02623 }
02624 }
02625 }
02626 }
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Definition at line 2957 of file ComputePme.C. References PmeGrid::block3, PmeGrid::dim3, PmeUntransMsg::evir, PmePencilInitMsgData::grid, PmeUntransMsg::has_evir, j, PmeUntransMsg::ny, PmeUntransMsg::qgrid, and PmeUntransMsg::sourceNode. 02957 {
02958 if ( imsg == 0 ) evir = 0.;
02959 if ( msg->has_evir ) evir += msg->evir[0];
02960 int block3 = initdata.grid.block3;
02961 int dim3 = initdata.grid.dim3;
02962 int kb = msg->sourceNode;
02963 int nz = msg->ny;
02964 const float *md = msg->qgrid;
02965 float *d = data;
02966 for ( int i=0; i<nx; ++i ) {
02967 #if CMK_BLUEGENEL
02968 CmiNetworkProgress();
02969 #endif
02970 for ( int j=0; j<ny; ++j, d += dim3 ) {
02971 for ( int k=kb*block3; k<(kb*block3+nz); ++k ) {
02972 #ifdef ZEROCHECK
02973 if ( (*md) == 0. ) CkPrintf("0 in YZ at %d %d %d %d %d %d %d %d %d\n",
02974 thisIndex.x, thisIndex.y, kb, i, j, k, nx, ny, nz);
02975 #endif
02976 d[2*k] = *(md++);
02977 d[2*k+1] = *(md++);
02978 }
02979 }
02980 }
02981 }
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Definition at line 2661 of file ComputePme.C. References PmeGrid::block3, PmeGrid::dim3, PmePencilInitMsgData::grid, PmeTransMsg::hasData, j, PmeTransMsg::lattice, PmeTransMsg::nx, PME_TRANS_PRIORITY, PmeTransMsg::qgrid, PmeTransMsg::sequence, SET_PRIORITY, PmeTransMsg::sourceNode, PmePencilInitMsgData::yPencil, and PmePencilInitMsgData::zBlocks. 02661 {
02662 int zBlocks = initdata.zBlocks;
02663 int block3 = initdata.grid.block3;
02664 int dim3 = initdata.grid.dim3;
02665 for ( int isend=0; isend<zBlocks; ++isend ) {
02666 int kb = send_order[isend];
02667 int nz = block3;
02668 if ( (kb+1)*block3 > dim3/2 ) nz = dim3/2 - kb*block3;
02669 int hd = ( hasData ? 1 : 0 );
02670 PmeTransMsg *msg = new (hd*nx*ny*nz*2,PRIORITY_SIZE) PmeTransMsg;
02671 msg->lattice = lattice;
02672 msg->sourceNode = thisIndex.y;
02673 msg->hasData = hasData;
02674 msg->nx = ny;
02675 if ( hasData ) {
02676 float *md = msg->qgrid;
02677 const float *d = data;
02678 for ( int i=0; i<nx; ++i ) {
02679 for ( int j=0; j<ny; ++j, d += dim3 ) {
02680 for ( int k=kb*block3; k<(kb*block3+nz); ++k ) {
02681 *(md++) = d[2*k];
02682 *(md++) = d[2*k+1];
02683 }
02684 }
02685 }
02686 }
02687 msg->sequence = sequence;
02688 SET_PRIORITY(msg,sequence,PME_TRANS_PRIORITY)
02689 initdata.yPencil(thisIndex.x,0,kb).recvTrans(msg);
02690 }
02691 }
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Definition at line 3022 of file ComputePme.C. References PmeGrid::dim3, PmeGridMsg::fgrid, PmePencilInitMsgData::grid, j, PME_UNGRID_PRIORITY, PmePencilInitMsgData::pmeProxy, PmeGridMsg::qgrid, SET_PRIORITY, PmeGridMsg::sourceNode, PmePencilInitMsgData::yBlocks, PmeGridMsg::zlist, and PmeGridMsg::zlistlen. 03022 {
03023 int pe = msg->sourceNode;
03024 msg->sourceNode = thisIndex.x * initdata.yBlocks + thisIndex.y;
03025 int dim3 = initdata.grid.dim3;
03026 int zlistlen = msg->zlistlen;
03027 int *zlist = msg->zlist;
03028 char *fmsg = msg->fgrid;
03029 float *qmsg = msg->qgrid;
03030 float *d = data;
03031 int numGrids = 1; // pencil FFT doesn't support multiple grids
03032 for ( int g=0; g<numGrids; ++g ) {
03033 #if CMK_BLUEGENEL
03034 CmiNetworkProgress();
03035 #endif
03036 for ( int i=0; i<nx; ++i ) {
03037 for ( int j=0; j<ny; ++j, d += dim3 ) {
03038 if( *(fmsg++) ) {
03039 for ( int k=0; k<zlistlen; ++k ) {
03040 *(qmsg++) = d[zlist[k]];
03041 }
03042 }
03043 }
03044 }
03045 }
03046
03047 SET_PRIORITY(msg,sequence,PME_UNGRID_PRIORITY)
03048 initdata.pmeProxy[pe].recvUngrid(msg);
03049 }
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1.3.9.1