Loading src/USER-MISC/pair_e3b.cpp +10 −0 Original line number Diff line number Diff line Loading @@ -357,6 +357,16 @@ void PairE3B::allocateE3B() memory->create(fpair3,pairmax,NUMO,NUMH ,"pair:fpair3"); memory->create(del3 ,pairmax,NUMO,NUMH,DIM,"pair:del3"); //set del3 to zero to silence valgrind memcheck errors //don't need to do this in every call to compute() because we set //exps and fpair3 to zero, and all uses of del3 are multiplied by one of those int ii,jj,kk,ll; for (ii=0; ii<pairmax; ii++) for (jj=0; jj<NUMO; jj++) for (kk=0; kk<NUMH; kk++) for (ll=0; ll<DIM; ll++) del3[ii][jj][kk][ll] = 0.0; natoms=atom->natoms; maxID=find_maxID(); if (!natoms) Loading Loading
src/USER-MISC/pair_e3b.cpp +10 −0 Original line number Diff line number Diff line Loading @@ -357,6 +357,16 @@ void PairE3B::allocateE3B() memory->create(fpair3,pairmax,NUMO,NUMH ,"pair:fpair3"); memory->create(del3 ,pairmax,NUMO,NUMH,DIM,"pair:del3"); //set del3 to zero to silence valgrind memcheck errors //don't need to do this in every call to compute() because we set //exps and fpair3 to zero, and all uses of del3 are multiplied by one of those int ii,jj,kk,ll; for (ii=0; ii<pairmax; ii++) for (jj=0; jj<NUMO; jj++) for (kk=0; kk<NUMH; kk++) for (ll=0; ll<DIM; ll++) del3[ii][jj][kk][ll] = 0.0; natoms=atom->natoms; maxID=find_maxID(); if (!natoms) Loading
