3b476d914f
update colvars to version 2016-08-10
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(cherry picked from commit eba3ad9abb
2016-09-06 21:27:46 -04:00
f56c41eec0
update with correct error description. sync with manual.
2016-09-06 21:21:28 -04:00
9138152563
Merge branch 'integration' into small-bugfixes
2016-09-06 20:17:07 -04:00
0252347d43
sync with 7Sep16 patch
2016-09-06 17:00:32 -06:00
4314299be9
harden fix shear/history against use-after-delete and from incorrect use of reverse communication
2016-09-06 14:50:04 -04:00
3bb3c1a45c
add pppm/kk and fix reax/c issues
2016-09-06 10:46:51 -06:00
0f7873c0b8
Merge branch 'integration' into weighted-balancing
2016-09-01 08:26:08 -04:00
b12ad2cecf
Merge branch 'integration' into vashishta-tabulation
2016-09-01 08:25:31 -04:00
639ab0fd3e
Merge branch 'core/cpp_exceptions' of https://github.com/rbberger/lammps into error
2016-08-31 16:11:08 -06:00
7c01ef57ee
sync with SVN
2016-08-31 15:17:00 -06:00
0316bb579b
Merge pull request #3 from akohlmey/fix-flow-gauss
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Fix flow/gauss for USER-MISC package
2016-08-31 15:03:27 -06:00
eac7217720
Merge remote-tracking branch 'lammps-rw/integration' into weighted-balancing
2016-08-31 16:34:51 -04:00
93401a83c6
reintroduce pointer nullification for fix balance
2016-08-31 15:58:33 -04:00
4051aedf2c
Merge branch 'small' into integration
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Conflicts:
src/compute_omega_chunk.cpp
2016-08-31 13:58:12 -06:00
82859c4e25
Merge branch 'integration' into weighted-balancing
2016-08-31 15:57:02 -04:00
ec8b9e21db
sync with SVN
2016-08-31 13:28:26 -06:00
10edfa297b
Merge branch 'integration' into weighted-balancing
2016-08-31 06:42:00 -04:00
a2ea263652
remove vector/array class members shadowing the base class
2016-08-30 07:04:54 -04:00
021ade199a
null-ing of pointers and a couple select integers for fix ave/chunk
2016-08-30 06:41:50 -04:00
b7749ab212
individual computes do not need to set vector/array to NULL. reordering fixes to silence compiler warnings
2016-08-30 06:41:02 -04:00
554ac7dd12
Use MPI_Allreduce values instead of each processor's values
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(cherry picked from commit f30232b41e
2016-08-30 06:38:15 -04:00
ef86d11729
Merge branch 'integration' into small-bugfixes
2016-08-30 06:29:41 -04:00
1c1c9c3101
use correct order when initializing arrays
2016-08-28 22:23:22 -04:00
48ba812f0a
Fixed initialization of arrays in computes/fixes in MC package
2016-08-28 22:23:22 -04:00
f9a21ae654
Fixed initialization of arrays in computes/fixes in MANYBODY package
2016-08-28 22:23:22 -04:00
d6b9d0b9b6
Fixed initialization of arrays in fixes
2016-08-28 22:23:22 -04:00
36e085e393
Fixed initialization of arrays in fixes
2016-08-28 22:23:22 -04:00
425142ba2e
Fixed initialization of arrays in fixes
2016-08-28 22:23:22 -04:00
07eb1d443b
Fixed initialization of arrays in fixes
2016-08-28 22:23:22 -04:00
265cc14125
Fixed initialization of arrays in fixes
2016-08-28 22:23:22 -04:00
fd05a1325e
Fixed initialization of arrays in fixes
2016-08-28 22:23:22 -04:00
b5a562788b
Fixed initialization of arrays in fixes
2016-08-28 22:23:22 -04:00
2c7241bfe2
Fixed initialization of arrays in fixes
2016-08-28 22:23:22 -04:00
ee2f6ded29
Fixed initialization of arrays in fixes
2016-08-28 22:23:22 -04:00
db077ef186
Fixed initialization of arrays in fixes
2016-08-28 22:23:22 -04:00
fc5db8a737
fix off-by one bug when looking for bonds.
2016-08-28 14:20:43 -04:00
f8d6b979ec
Merge branch 'integration' into small-bugfixes
2016-08-28 14:16:14 -04:00
4e03df2d19
Merge branch 'integration' into fix-flow-gauss
2016-08-28 06:55:12 -04:00
e1045851c0
incorporate bugfix and cleanup from lammps-icms and upstream
2016-08-28 06:52:03 -04:00
490b3402a7
optimize twobody term by passing a const reference instead of a pointer
2016-08-27 23:05:17 -04:00
ebce76c7f0
updated and slightly refactored tabulation for vashishta pair style
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- tables are now dimensioned by nelements instead of ntypes
- tables are only created if used
- correctly identify max size of table
- add test for illegal cutoff for tabulation
- allocated memory for tables is accounted for
- add example input using 16-bit tables
2016-08-27 23:05:17 -04:00
bf59c976f8
Added curly brackets and spaces for better code readability
2016-08-27 23:05:17 -04:00
06cc38e16c
Fixed so tabulated pair_vashishta uses same pair_modify command style as other pair styles
2016-08-27 23:05:17 -04:00
10ec14f0fd
Remembering to clean up memory with new arrays in vashishta.
2016-08-27 23:05:17 -04:00
82d9f5f5e6
Added 3-body neighbor list building for faster short range 3 body forces.
2016-08-27 23:05:17 -04:00
944ebdcf44
Added tabulated version of vashishta potential
2016-08-27 23:05:17 -04:00
0192d2e359
Merge pull request #5 from akohlmey/initialize-pointers
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enforce initializing pointers in constructors to NULL
2016-08-27 17:14:27 -06:00
3a1397dc7c
sync with SVN
2016-08-27 17:11:16 -06:00
ef69bf8695
Merge pull request #11 from akohlmey/python3-for-make-py
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Python 3 support for Make.py with Python 2.7 compatibility
2016-08-27 17:01:29 -06:00
6a4633af0a
Merge pull request #12 from akohlmey/shell-script-paranoia
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Disable custom locale and grep options in shell scripts
2016-08-27 16:59:43 -06:00
