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anticipate patches from upstream to 12 Aug 2013 version

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This commit is contained in:
Axel Kohlmeyer
2013-07-30 10:12:29 +02:00
parent 39f16dc386
commit dedb247fcd
19 changed files with 193 additions and 69 deletions
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27
src/fix_shake.cpp
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@ -413,9 +413,15 @@ void FixShake::setup(int vflag)
dtv = step_respa[0];
dtf_innerhalf = 0.5 * step_respa[0] * force->ftm2v;
dtf_inner = dtf_innerhalf;
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
post_force_respa(vflag,nlevels_respa-1,0);
((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
// apply correction to all rRESPA levels
for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
((Respa *) update->integrate)->copy_flevel_f(ilevel);
post_force_respa(vflag,ilevel,loop_respa[ilevel]-1);
((Respa *) update->integrate)->copy_f_flevel(ilevel);
}
dtf_inner = step_respa[0] * force->ftm2v;
}
}
@ -543,10 +549,12 @@ void FixShake::post_force_respa(int vflag, int ilevel, int iloop)
if (ilevel == nlevels_respa-1 && update->ntimestep == next_output) stats();
// enforce SHAKE constraints on every loop iteration of every rRESPA level
// except last loop iteration of inner levels
// might be OK to skip enforcing SHAKE constraings
// on last iteration of inner levels if pressure not requested
// however, leads to slightly different trajectories
if (ilevel < nlevels_respa-1 && iloop == loop_respa[ilevel]-1) return;
//if (ilevel < nlevels_respa-1 && iloop == loop_respa[ilevel]-1 && !vflag)
// return;
// xshake = unconstrained move with current v,f as function of level
// communicate results if necessary
@ -554,9 +562,12 @@ void FixShake::post_force_respa(int vflag, int ilevel, int iloop)
unconstrained_update_respa(ilevel);
if (nprocs > 1) comm->forward_comm_fix(this);
// virial setup, only need to compute on outermost level
// virial setup only needed on last iteration of innermost level
// and if pressure is requested
// virial accumulation happens at outermost level
if (ilevel == nlevels_respa-1 && vflag) v_setup(vflag);
if (ilevel == 0 && iloop == loop_respa[ilevel] - 1 && vflag) v_setup(vflag);
if (iloop == loop_respa[ilevel]-1) evflag = 1;
else evflag = 0;
// loop over clusters to add constraint forces