ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13255 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2015-03-18 22:59:17 +00:00
parent 85b07ef0d4
commit ea303bbf9a
3 changed files with 28 additions and 17 deletions
Download Patch File Download Diff File Expand all files Collapse all files

19
src/fix_ave_chunk.cpp
View File

@ -297,7 +297,8 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
}
// increment lock counter in compute chunk/atom
// only if nrepeat > 1, so that locking spans multiple timesteps
// only if nrepeat > 1 or ave = RUNNING/WINDOW,
// so that locking spans multiple timesteps
int icompute = modify->find_compute(idchunk);
if (icompute < 0)
@ -305,7 +306,9 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
cchunk = (ComputeChunkAtom *) modify->compute[icompute];
if (strcmp(cchunk->style,"chunk/atom") != 0)
error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute");
if (nrepeat > 1) cchunk->lockcount++;
if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) cchunk->lockcount++;
if (ave == RUNNING || ave == WINDOW) cchunk->lock(this,update->ntimestep,-1);
// print file comment lines
@ -409,10 +412,11 @@ FixAveChunk::~FixAveChunk()
// decrement lock counter in compute chunk/atom, it if still exists
if (nrepeat > 1) {
if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) {
int icompute = modify->find_compute(idchunk);
if (icompute >= 0) {
cchunk = (ComputeChunkAtom *) modify->compute[icompute];
if (ave == RUNNING || ave == WINDOW) cchunk->unlock(this);
cchunk->lockcount--;
}
}
@ -515,8 +519,7 @@ void FixAveChunk::end_of_step()
// zero out arrays that accumulate over many samples, but not across epochs
// invoke setup_chunks() to determine current nchunk
// re-allocate per-chunk arrays if needed
// then invoke lock() so nchunk cannot change until Nfreq epoch is over
// use final arg = -1 for infinite-time window
// invoke lock() so nchunk cannot change until Nfreq epoch is over
// wrap setup_chunks in clearstep/addstep b/c it may invoke computes
// both nevery and nfreq are future steps,
// since call below to cchunk->ichunk()
@ -530,8 +533,8 @@ void FixAveChunk::end_of_step()
modify->addstep_compute(ntimestep+nfreq);
}
allocate();
if (ave == RUNNING || ave == WINDOW) cchunk->lock(this,ntimestep,-1);
else cchunk->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
if (nrepeat > 1 && ave == ONE)
cchunk->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
for (m = 0; m < nchunk; m++) {
count_many[m] = count_sum[m] = 0.0;
for (i = 0; i < nvalues; i++) values_many[m][i] = 0.0;
@ -762,7 +765,7 @@ void FixAveChunk::end_of_step()
// unlock compute chunk/atom at end of Nfreq epoch
// do not unlock if ave = RUNNING or WINDOW
if (ave == ONE) cchunk->unlock(this);
if (nrepeat > 1 && ave == ONE) cchunk->unlock(this);
// time average across samples
// if normflag = ALL, final is total value / total count