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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3924 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-03-25 16:24:30 +00:00
parent 3a6ea84a72
commit ff4be99542
26 changed files with 211 additions and 213 deletions
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13
src/respa.cpp
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@ -475,24 +475,17 @@ void Respa::recurse(int ilevel)
for (int iloop = 0; iloop < loop[ilevel]; iloop++) {
modify->initial_integrate_respa(vflag,ilevel,0);
modify->initial_integrate_respa(vflag,ilevel,iloop);
if (modify->n_post_integrate_respa)
modify->post_integrate_respa(ilevel,iloop);
if (ilevel) recurse(ilevel-1);
// at outermost level:
// call initial_integrate w/ flag = 1 so fix NPT,NPH performs
// 2nd box deform at correct symmetric position in rRESPA hierarchy
// check on rebuilding neighbor list
// at outermost level, check on rebuilding neighbor list
// at innermost level, communicate
// at middle levels, do nothing
if (ilevel == nlevels-1) {
modify->initial_integrate_respa(vflag,ilevel,1);
if (modify->n_post_integrate_respa)
modify->post_integrate_respa(ilevel,iloop);
int nflag = neighbor->decide();
if (nflag) {
if (modify->n_pre_exchange) modify->pre_exchange();
@ -570,7 +563,7 @@ void Respa::recurse(int ilevel)
if (modify->n_post_force_respa)
modify->post_force_respa(vflag,ilevel,iloop);
modify->final_integrate_respa(ilevel);
modify->final_integrate_respa(ilevel,iloop);
}
copy_f_flevel(ilevel);