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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13253 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-03-18 21:54:52 +00:00
parent 4825579470
commit 4c2103f695
65 changed files with 1167 additions and 151 deletions
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6
src/fix_ave_chunk.cpp
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@ -56,7 +56,6 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
global_freq = nfreq;
no_change_box = 1;
time_depend = 1;
// parse values until one isn't recognized
@ -378,6 +377,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
// since don't know a priori which are invoked by this fix
// once in end_of_step() can set timestep for ones actually invoked
nvalid_last = -1;
nvalid = nextvalid();
modify->addstep_compute_all(nvalid);
}
@ -503,9 +503,13 @@ void FixAveChunk::end_of_step()
int i,j,m,n,index;
// skip if not step which requires doing something
// error check if timestep was reset in an invalid manner
bigint ntimestep = update->ntimestep;
if (ntimestep < nvalid_last || ntimestep > nvalid)
error->all(FLERR,"Invalid timestep resets for fix ave/time");
if (ntimestep != nvalid) return;
nvalid_last = nvalid;
// first sample within single Nfreq epoch
// zero out arrays that accumulate over many samples, but not across epochs