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@13301 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2015-03-26 18:02:08 +00:00
parent 1f6a1f4ad4
commit 3a3462678e
4 changed files with 35 additions and 22 deletions
Download Patch File Download Diff File Expand all files Collapse all files

16
src/fix_ave_chunk.cpp
View File

@ -299,7 +299,6 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
// increment lock counter in compute chunk/atom
// only if nrepeat > 1 or ave = RUNNING/WINDOW,
// so that locking spans multiple timesteps
// set lock here for ave = RUN/WINDOW or in end_of_step() for nrepeat > 1
int icompute = modify->find_compute(idchunk);
if (icompute < 0)
@ -309,10 +308,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute");
if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) cchunk->lockcount++;
if (ave == RUNNING || ave == WINDOW) {
nchunk = cchunk->setup_chunks();
cchunk->lock(this,update->ntimestep,-1);
}
lockforever = 0;
// print file comment lines
@ -523,7 +519,11 @@ 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
// invoke lock() so nchunk cannot change until Nfreq epoch is over
// invoke lock() in two cases:
// if nrepeat > 1: so nchunk cannot change until Nfreq epoch is over,
// will be unlocked on last repeat of this Nfreq
// if ave = RUNNING/WINDOW and not yet locked:
// set forever, will be unlocked in fix destructor
// 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()
@ -539,6 +539,10 @@ void FixAveChunk::end_of_step()
allocate();
if (nrepeat > 1 && ave == ONE)
cchunk->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
else if ((ave == RUNNING || ave == WINDOW) && !lockforever) {
cchunk->lock(this,update->ntimestep,-1);
lockforever = 1;
}
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;