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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5893 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-04-04 19:26:05 +00:00
parent 38e4f0c61c
commit ad1023f10e
1 changed files with 17 additions and 11 deletions
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28
src/REPLICA/fix_neb.cpp
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@ -131,22 +131,23 @@ void FixNEB::min_setup(int vflag)
void FixNEB::min_post_force(int vflag)
{
MPI_Status status;
double vprev,vnext,vmax,vmin;
double delx,dely,delz;
double delta1[3],delta2[3];
MPI_Status status;
MPI_Request request;
// veng = PE of this replica
// vprev,vnext = PEs of adjacent replicas
veng = pe->compute_scalar();
if (ireplica < nreplica-1) MPI_Send(&veng,1,MPI_DOUBLE,procnext,0,uworld);
if (ireplica > 0) MPI_Recv(&vprev,1,MPI_DOUBLE,procprev,0,uworld,&status);
if (ireplica > 0) MPI_Send(&veng,1,MPI_DOUBLE,procprev,0,uworld);
if (ireplica < nreplica-1)
MPI_Sendrecv(&veng,1,MPI_DOUBLE,procnext,0,
&vprev,1,MPI_DOUBLE,procprev,0,uworld,&status);
if (ireplica > 0)
MPI_Sendrecv(&veng,1,MPI_DOUBLE,procprev,0,
&vnext,1,MPI_DOUBLE,procnext,0,uworld,&status);
MPI_Recv(&vnext,1,MPI_DOUBLE,procnext,0,uworld,&status);
// xprev,xnext = atom coords of adjacent replicas
// assume order of atoms in all replicas is the same
@ -157,12 +158,17 @@ void FixNEB::min_post_force(int vflag)
int nlocal = atom->nlocal;
if (nlocal != nebatoms) error->one("Atom count changed in fix neb");
if (ireplica < nreplica-1)
MPI_Sendrecv(x[0],3*nlocal,MPI_DOUBLE,procnext,0,
xprev[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld,&status);
if (ireplica > 0)
MPI_Sendrecv(x[0],3*nlocal,MPI_DOUBLE,procprev,0,
xnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&status);
MPI_Irecv(xprev[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld,&request);
if (ireplica < nreplica-1)
MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld);
if (ireplica > 0) MPI_Wait(&request,&status);
if (ireplica < nreplica-1)
MPI_Irecv(xnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request);
if (ireplica > 0)
MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
if (ireplica < nreplica-1) MPI_Wait(&request,&status);
// trigger potential energy computation on next timestep