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work around the remaining variable length array cases. fix an off-by-one error, too.

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This commit is contained in:
Axel Kohlmeyer
2019-03-04 17:26:55 -05:00
parent 47b0c77dd9
commit 0d1524526a
1 changed files with 16 additions and 4 deletions
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20
src/USER-SMTBQ/pair_smtbq.cpp
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@ -2895,11 +2895,12 @@ void PairSMTBQ::groupSurface_QEq()
void PairSMTBQ::groupQEqAllParallel_QEq()
{
int ii,i,jj,j,kk,k,itype,jtype,ktype,jnum,m,gp,zz,z,kgp;
int iproc,team_elt[10][nproc],team_QEq[10][nproc][5];
int iproc; // ,team_elt[10][nproc],team_QEq[10][nproc][5];
int **team_elt,***team_QEq;
int *ilist,*jlist,*numneigh,**firstneigh,ngp,igp;
double delr[3],xtmp,ytmp,ztmp,rsq;
int **flag_gp, *nelt, **tab_gp;
int QEq,QEqall[nproc];
int QEq,*QEqall;
double **x = atom->x;
int *type = atom->type;
@ -2927,6 +2928,9 @@ void PairSMTBQ::groupQEqAllParallel_QEq()
memory->create(nelt,nall,"pair:nelt");
memory->create(tab_gp,10,nall,"pair:flag_gp");
memory->create(team_elt,10,nproc,"pair:team_elt");
memory->create(team_QEq,10,nproc,5,"pair:team_QEq");
memory->create(QEqall,nproc,"pair:QEqall");
for (i = 0; i < nall ; i++) { flag_QEq[i] = 0; }
for (i = 0; i < 10*nproc; i++) {
@ -3002,6 +3006,9 @@ void PairSMTBQ::groupQEqAllParallel_QEq()
memory->destroy(tab_gp);
memory->destroy(nelt);
memory->destroy(team_elt);
memory->destroy(team_QEq);
memory->destroy(QEqall);
return;
}
// :::::::::::::::::::::::::::::::::::::::::::::::::::::::
@ -3339,6 +3346,9 @@ void PairSMTBQ::groupQEqAllParallel_QEq()
memory->destroy(tab_gp);
memory->destroy(nelt);
memory->destroy(team_elt);
memory->destroy(team_QEq);
memory->destroy(QEqall);
}
/* ---------------------------------------------------------------------- */
@ -3346,7 +3356,8 @@ void PairSMTBQ::groupQEqAllParallel_QEq()
void PairSMTBQ::Init_charge(int * /*nQEq*/, int * /*nQEqa*/, int * /*nQEqc*/)
{
int ii,i,gp,itype;
int *ilist,test[nteam],init[nteam];
int *ilist;
std::vector<int> test(cluster),init(cluster);
double bound,tot,totll;
int inum = list->inum;
@ -3376,7 +3387,8 @@ void PairSMTBQ::Init_charge(int * /*nQEq*/, int * /*nQEqa*/, int * /*nQEqc*/)
}
}
MPI_Allreduce(test,init,nteam+1,MPI_INT,MPI_SUM,world);
// TODO
MPI_Allreduce(test.data(),init.data(),cluster,MPI_INT,MPI_SUM,world);
// On fait que sur les atomes hybrides!!!
// ----------------------------------------