e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
80dffb27e2
Add missing header files
2017-12-01 11:33:42 -07:00
2c6e177d5c
avoid reporting negative memory allocation when memory_usage() is called before initialized
2017-07-22 23:14:17 -04:00
e13c94ed4f
fix uninitialized variable bug spotted by coverity scan
2017-06-20 17:25:01 -04:00
11751521e7
remove dead code
2017-06-12 22:49:31 -04:00
b01143102d
refactoring of USER-TALLY computes to handle sparse and hybrid systems
...
with sparse and hybrid systems, Pair::ev_tally() may not be called on
every processor and thus the computes in USER-TALLY may hang during
reverse communication because of the error->all() call after checking
whether callback from Pair::ev_tally() has been called at least once.
To address this cleanly, a second callback function needs to be added,
which is run during Pair::ev_setup() and will now handle all memory
re-allocation and clearing of accumulators, just like it is done for
regular tallied data.
2017-06-12 22:12:12 -04:00
e530ba46f4
cleanup and bugfix for compute heat/flux/tally
...
- make heatj a pointer instead of a static array
- fix memory leaks for eatom, stress
- simplify and streamline computation
2017-06-12 21:46:00 -04:00
420db44596
print incompatible pair style warnings in USER-TALLY only on MPI rank 0
2017-06-12 20:05:15 -04:00
0ac22e034c
turn errors from manybody potentials for */tally computes into warnings
2017-04-22 21:50:27 -04:00
0f3e4182e8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15109 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-06 23:21:39 +00:00
4dec943a5e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14777 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-03-22 13:44:36 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
546ccbe611
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13957 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-28 23:51:23 +00:00
