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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9265 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2013-01-11 23:40:03 +00:00
parent 2bd231c563
commit 1fbdf60757
1 changed files with 9 additions and 5 deletions
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14
src/KSPACE/msm.cpp
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@ -506,11 +506,11 @@ void MSM::compute(int eflag, int vflag)
}
// top grid level
if (domain->nonperiodic) {
direct_top(levels-1);
if (vflag_atom) direct_peratom_top(levels-1);
}
current_level = levels-1;
cg[levels-1]->forward_comm(this,FORWARD_RHO);
direct_top(levels-1);
if (vflag_atom) direct_peratom_top(levels-1);
for (int n=levels-2; n>=0; n--) {
@ -1457,6 +1457,8 @@ void MSM::direct_top(int n)
// zero out electric potential
memset(&(egridn[nzlo_out[n]][nylo_out[n]][nxlo_out[n]]),0,ngrid[n]*sizeof(double));
if (!domain->nonperiodic) return; // omit top grid level for periodic systems
int icx,icy,icz,ix,iy,iz,zk,zyk,k;
int jj,kk;
@ -1561,6 +1563,8 @@ void MSM::direct_peratom_top(int n)
memset(&(v4gridn[nzlo_out[n]][nylo_out[n]][nxlo_out[n]]),0,ngrid[n]*sizeof(double));
memset(&(v5gridn[nzlo_out[n]][nylo_out[n]][nxlo_out[n]]),0,ngrid[n]*sizeof(double));
}
if (!domain->nonperiodic) return; // omit top grid level for periodic systems
int icx,icy,icz,ix,iy,iz,zk,zyk,k;
int jj,kk;