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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13283 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-03-24 16:00:43 +00:00
parent 25b928b276
commit 69841d9e85
5 changed files with 24 additions and 8 deletions
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4
src/QEQ/fix_qeq_point.h
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@ -56,6 +56,8 @@ This is the size of the matrix.
E: Fix qeq/point has insufficient QEq matrix size E: Fix qeq/point has insufficient QEq matrix size
UNDOCUMENTED Occurs when number of neighbor atoms for an atom increased too much
during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
recompile.
*/ */

4
src/QEQ/fix_qeq_shielded.h
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@ -74,6 +74,8 @@ This is the size of the matrix.
E: Fix qeq/shielded has insufficient QEq matrix size E: Fix qeq/shielded has insufficient QEq matrix size
UNDOCUMENTED Occurs when number of neighbor atoms for an atom increased too much
during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
recompile.
*/ */

4
src/QEQ/fix_qeq_slater.h
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@ -79,6 +79,8 @@ This is the size of the matrix.
E: Fix qeq/slater has insufficient QEq matrix size E: Fix qeq/slater has insufficient QEq matrix size
UNDOCUMENTED Occurs when number of neighbor atoms for an atom increased too much
during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
recompile.
*/ */

10
src/fix_ave_chunk.cpp
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@ -298,7 +298,8 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
// increment lock counter in compute chunk/atom // increment lock counter in compute chunk/atom
// only if nrepeat > 1 or ave = RUNNING/WINDOW, // only if nrepeat > 1 or ave = RUNNING/WINDOW,
// so that locking spans multiple timesteps // 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); int icompute = modify->find_compute(idchunk);
if (icompute < 0) if (icompute < 0)
@ -308,7 +309,10 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute"); error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute");
if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) cchunk->lockcount++; if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) cchunk->lockcount++;
if (ave == RUNNING || ave == WINDOW) cchunk->lock(this,update->ntimestep,-1); if (ave == RUNNING || ave == WINDOW) {
nchunk = cchunk->setup_chunks();
cchunk->lock(this,update->ntimestep,-1);
}
// print file comment lines // print file comment lines
@ -533,7 +537,7 @@ void FixAveChunk::end_of_step()
modify->addstep_compute(ntimestep+nfreq); modify->addstep_compute(ntimestep+nfreq);
} }
allocate(); allocate();
if (nrepeat > 1 && ave == ONE) if (nrepeat > 1 && ave == ONE)
cchunk->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery); cchunk->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
for (m = 0; m < nchunk; m++) { for (m = 0; m < nchunk; m++) {
count_many[m] = count_sum[m] = 0.0; count_many[m] = count_sum[m] = 0.0;

10
src/fix_ave_time.cpp
View File

@ -274,7 +274,11 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
} }
// enable locking of row count by this fix for computes of variable length // enable locking of row count by this fix for computes of variable length
// only if nrepeat > 1, so that locking spans multiple timesteps // only if nrepeat > 1 or ave = RUNNING/WINDOW,
// so that locking spans multiple timesteps
// trigger lock_length here for ave = RUN/WINDOW
// or in end_of_step() for nrepeat > 1,
// so that row count = number of chunks is set
if (any_variable_length && if (any_variable_length &&
(nrepeat > 1 || ave == RUNNING || ave == WINDOW)) { (nrepeat > 1 || ave == RUNNING || ave == WINDOW)) {
@ -282,8 +286,10 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
if (varlen[i]) { if (varlen[i]) {
int icompute = modify->find_compute(ids[i]); int icompute = modify->find_compute(ids[i]);
modify->compute[icompute]->lock_enable(); modify->compute[icompute]->lock_enable();
if (ave == RUNNING || ave == WINDOW) if (ave == RUNNING || ave == WINDOW) {
modify->compute[icompute]->lock_length();
modify->compute[icompute]->lock(this,update->ntimestep,-1); modify->compute[icompute]->lock(this,update->ntimestep,-1);
}
} }
} }