#include <ComputeGlobal.h>
Inheritance diagram for ComputeGlobal:
Public Member Functions | |
| ComputeGlobal (ComputeID, ComputeMgr *) | |
| virtual | ~ComputeGlobal () |
| void | doWork () |
| void | recvConfig (ComputeGlobalConfigMsg *) |
| void | recvResults (ComputeGlobalResultsMsg *) |
| void | saveTotalForces (HomePatch *) |
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Definition at line 32 of file ComputeGlobal.C. References AtomIDList, DebugM, SimParameters::FMAOn, ForceList, SimParameters::fullDirectOn, Node::molecule, Molecule::numAtoms, ReductionMgr::Object(), Node::Object(), SimParameters::PMEOn, REDUCTIONS_BASIC, ResizeArray< Elem >::resize(), Node::simParameters, and ReductionMgr::willSubmit(). 00033 : ComputeHomePatches(c) 00034 { 00035 DebugM(3,"Constructing client\n"); 00036 aid.resize(0); 00037 gdef.resize(0); 00038 comm = m; 00039 firsttime = 1; 00040 int i, numAtoms=Node::Object()->molecule->numAtoms; 00041 isRequested = new int[numAtoms]; 00042 for (i=0; i<numAtoms; ++i) 00043 isRequested[i] = 0; 00044 SimParameters *sp = Node::Object()->simParameters; 00045 dofull = (sp->fullDirectOn || sp->FMAOn || sp->PMEOn); 00046 fid = new AtomIDList; 00047 totalForce = new ForceList; 00048 reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC); 00049 }
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Definition at line 51 of file ComputeGlobal.C. 00052 {
00053 delete[] isRequested;
00054 delete fid;
00055 delete totalForce;
00056 delete reduction;
00057 }
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Reimplemented from Compute. Definition at line 192 of file ComputeGlobal.C. References DebugM, and ComputeMgr::sendComputeGlobalData(). 00193 {
00194 DebugM(2,"doWork\n");
00195 if(!firsttime) sendData();
00196 else {
00197 ComputeGlobalDataMsg *msg = new ComputeGlobalDataMsg;
00198 comm->sendComputeGlobalData(msg);
00199 firsttime = 0;
00200 }
00201 DebugM(2,"done with doWork\n");
00202 }
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Definition at line 89 of file ComputeGlobal.C. References ComputeGlobalConfigMsg::aid, DebugM, and ComputeGlobalConfigMsg::gdef. Referenced by ComputeMgr::recvComputeGlobalConfig(). 00089 {
00090 DebugM(3,"Receiving configure on client\n");
00091 configure(msg->aid,msg->gdef);
00092 delete msg;
00093 sendData();
00094 }
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Definition at line 96 of file ComputeGlobal.C. References ADD_TENSOR_OBJECT, ADD_VECTOR_OBJECT, ComputeGlobalResultsMsg::aid, Molecule::atommass(), ResizeArray< Elem >::begin(), ResizeArrayIter< T >::begin(), DebugM, ResizeArray< Elem >::end(), ResizeArrayIter< T >::end(), ComputeGlobalResultsMsg::f, Force, ComputeGlobalResultsMsg::gforce, LocalID::index, AtomMap::localID(), Node::molecule, ComputeGlobalResultsMsg::newaid, ComputeGlobalResultsMsg::newgdef, notUsed, PatchMap::numPatches(), Node::Object(), AtomMap::Object(), PatchMap::Object(), outer(), LocalID::pid, CompAtom::position, Position, ComputeGlobalResultsMsg::reconfig, REDUCTION_EXT_FORCE_NORMAL, REDUCTION_VIRIAL_NORMAL, ComputeGlobalResultsMsg::resendCoordinates, Lattice::reverse_transform(), ResizeArray< Elem >::size(), SubmitReduction::submit(), and FullAtom::transform. Referenced by ComputeMgr::recvComputeGlobalResults(). 00096 {
00097 DebugM(3,"Receiving results (" << msg->aid.size() << " forces, "
00098 << msg->newgdef.size() << " new group atoms) on client\n");
00099
00100 // set the forces only if we aren't going to resend the data
00101 int setForces = !msg->resendCoordinates;
00102
00103 if(setForces) { // we are requested to
00104 // Store forces to patches
00105 PatchMap *patchMap = PatchMap::Object();
00106 int numPatches = patchMap->numPatches();
00107 AtomMap *atomMap = AtomMap::Object();
00108 const Lattice & lattice = patchList[0].p->lattice;
00109 ResizeArrayIter<PatchElem> ap(patchList);
00110 Force **f = new Force*[numPatches];
00111 FullAtom **t = new FullAtom*[numPatches];
00112 for ( int i = 0; i < numPatches; ++i ) { f[i] = 0; t[i] = 0; }
00113 Force extForce = 0.;
00114 Tensor extVirial;
00115
00116 for (ap = ap.begin(); ap != ap.end(); ap++) {
00117 (*ap).r = (*ap).forceBox->open();
00118 f[(*ap).patchID] = (*ap).r->f[Results::normal];
00119 t[(*ap).patchID] = (*ap).p->getAtomList().begin();
00120 }
00121
00122 AtomIDList::iterator a = msg->aid.begin();
00123 AtomIDList::iterator a_e = msg->aid.end();
00124 ForceList::iterator f2 = msg->f.begin();
00125 for ( ; a != a_e; ++a, ++f2 ) {
00126 DebugM(1,"processing atom "<<(*a)<<", F="<<(*f2)<<"...\n");
00127 /* XXX if (*a) is out of bounds here we get a segfault */
00128 LocalID localID = atomMap->localID(*a);
00129 if ( localID.pid == notUsed || ! f[localID.pid] ) continue;
00130 Force f_atom = (*f2);
00131 f[localID.pid][localID.index] += f_atom;
00132 Position x_orig = t[localID.pid][localID.index].position;
00133 Transform trans = t[localID.pid][localID.index].transform;
00134 Position x_atom = lattice.reverse_transform(x_orig,trans);
00135 extForce += f_atom;
00136 extVirial += outer(f_atom,x_atom);
00137 }
00138 DebugM(1,"done with the loop\n");
00139
00140 // calculate forces for atoms in groups
00141 Molecule *mol = Node::Object()->molecule;
00142 AtomIDList::iterator g_i, g_e;
00143 g_i = gdef.begin(); g_e = gdef.end();
00144 ResizeArray<BigReal>::iterator gm_i = gmass.begin();
00145 ForceList::iterator gf_i = msg->gforce.begin();
00146 //iout << iDEBUG << "recvResults\n" << endi;
00147 for ( ; g_i != g_e; ++g_i, ++gm_i, ++gf_i ) {
00148 //iout << iDEBUG << *gf_i << '\n' << endi;
00149 Vector accel = (*gf_i) / (*gm_i);
00150 for ( ; *g_i != -1; ++g_i ) {
00151 //iout << iDEBUG << *g_i << '\n' << endi;
00152 LocalID localID = atomMap->localID(*g_i);
00153 if ( localID.pid == notUsed || ! f[localID.pid] ) continue;
00154 Force f_atom = accel * mol->atommass(*g_i);
00155 f[localID.pid][localID.index] += f_atom;
00156 Position x_orig = t[localID.pid][localID.index].position;
00157 Transform trans = t[localID.pid][localID.index].transform;
00158 Position x_atom = lattice.reverse_transform(x_orig,trans);
00159 extForce += f_atom;
00160 extVirial += outer(f_atom,x_atom);
00161 }
00162 }
00163 DebugM(1,"done with the groups\n");
00164
00165 for (ap = ap.begin(); ap != ap.end(); ap++) {
00166 (*ap).forceBox->close(&((*ap).r));
00167 }
00168
00169 delete [] f;
00170 delete [] t;
00171
00172 ADD_VECTOR_OBJECT(reduction,REDUCTION_EXT_FORCE_NORMAL,extForce);
00173 ADD_TENSOR_OBJECT(reduction,REDUCTION_VIRIAL_NORMAL,extVirial);
00174 reduction->submit();
00175 }
00176 // done setting the forces
00177
00178 // Get reconfiguration if present
00179 if ( msg->reconfig ) configure(msg->newaid, msg->newgdef);
00180
00181 // send another round of data if requested
00182
00183 if(msg->resendCoordinates) {
00184 DebugM(3,"Sending requested data right away\n");
00185 sendData();
00186 }
00187
00188 delete msg;
00189 DebugM(3,"Done processing results\n");
00190 }
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Definition at line 285 of file ComputeGlobal.C. References ResizeArray< Elem >::add(), HomePatch::atom, Patch::f, HomePatch::f_saved, SimParameters::fixedAtomsOn, Force, ForceList, FullAtomList, Patch::numAtoms, Node::Object(), and Node::simParameters. Referenced by Sequencer::integrate(). 00286 {
00287 int fixedAtomsOn = Node::Object()->simParameters->fixedAtomsOn;
00288 int i, index, num=homePatch->numAtoms;
00289 FullAtomList atoms = homePatch->atom;
00290 ForceList f1=homePatch->f[Results::normal], f2=homePatch->f_saved[Results::nbond],
00291 f3=homePatch->f_saved[Results::slow];
00292 Force f_sum;
00293
00294 for (i=0; i<num; ++i)
00295 if (isRequested[index=atoms[i].id])
00296 { f_sum = f1[i]+f2[i];
00297 if (dofull)
00298 f_sum += f3[i];
00299 if ( fixedAtomsOn && atoms[i].atomFixed ) f_sum = 0.;
00300 fid->add(index);
00301 totalForce->add(f_sum);
00302 }
00303 }
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1.3.9.1