4f38878cf4
Removed unnecessary changes to ComputePressure
2018-12-12 17:48:02 -07:00
6f33ce9dba
Made two changes:
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-recomputed up-to-date pressure tensor (fixes energy
conservation problem with aniso)
-changed ndof for iso (fixes volume fluctuation problem with iso)
2018-12-12 17:31:42 -07:00
ad1b1897d8
Merge pull request #1253 from akohlmey/final-cosmetic-changes
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Final cosmetic changes for stable release, update version.
2018-12-11 12:39:04 -05:00
8422bf64fa
prevent configuring -D PKG_USER-ATC=yes with -D LAMMPS_SIZES=bigbig in CMake
2018-12-10 17:42:38 -05:00
052828284d
fix typo
2018-12-10 14:53:31 -05:00
52a1f257c5
fix typo
2018-12-10 14:19:03 -05:00
fb08d3ea46
ignore MSCG build folder more generally
2018-12-10 11:25:24 -05:00
7d3caaa1a4
step version date for stable release on wednesday
2018-12-10 11:24:35 -05:00
b6b813459b
update example logfiles for USER-DRUDE package
2018-12-10 11:04:52 -05:00
8f95cdcb27
small update to the fix rigid/meso command docs
2018-12-09 16:24:06 -05:00
802bf4bc1f
update .gitignore for recently added files
2018-12-08 15:00:33 -05:00
4078c7897e
fix permissions
2018-12-08 15:00:14 -05:00
e6321e1020
Merge pull request #1246 from akohlmey/next-patch-release
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Patch release 7 December 2018
2018-12-07 14:15:12 -05:00
0165f18d59
Merge pull request #1241 from akohlmey/collected-small-fixes
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Collected small changes and updates for stable release
2018-12-07 11:28:26 -05:00
c36f8390d2
Merge pull request #1240 from akohlmey/fix-tune-kspace-limits
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Detect fix tune/kspace incompatible configurations
2018-12-07 11:28:02 -05:00
57204a0f66
reformat recently changed paragraphs in the manual
2018-12-07 10:38:01 -05:00
4f00984bbc
Merge branch 'master' into collected-small-fixes
2018-12-07 10:32:33 -05:00
f02eab3990
Merge pull request #1248 from junghans/cmake-plumed
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cmake: USER-PLUMED does not depend on LAPACK anymore
2018-12-07 10:31:18 -05:00
4792ff1dc2
Merge pull request #1247 from gtribello/master
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Changes to manual related to the USER-PLUMED package
2018-12-07 10:30:35 -05:00
998a512143
update log files for USER-UEF
2018-12-07 10:19:34 -05:00
29dcf8348b
No longer require LAPACK and BLAS to compile PLUMED+LAMMPS so removed this statement from docs
2018-12-07 15:16:40 +00:00
1bd81db9b3
Fixed spelling mistakes
2018-12-07 15:15:35 +00:00
a30e1b2670
cmake: USER-PLUMED does not LAPACK anymore
2018-12-07 06:10:29 -07:00
4a4dbc7da5
Added further instructions on building of PLUMED+LAMMPS
2018-12-07 12:49:00 +00:00
0244841b27
auto-request a review from @sjplimp when the LAMMPS version is updated
2018-12-07 06:15:03 -05:00
ee98dc0b96
step version number to 7 December 2018
2018-12-07 06:11:30 -05:00
e61b553bb3
update USER-MOFF log files
2018-12-07 05:54:02 -05:00
f8da830c07
fix new[]/delete mismatches and a memory leak in USER-DIFFRACTION package
2018-12-07 05:51:02 -05:00
20eca799b1
update log files for USER-DIFFRACTION package
2018-12-07 05:50:39 -05:00
d802817cca
Small changes to the documentation for building and using PLUMED
2018-12-07 10:39:10 +00:00
8ce60d8761
update USER-CGSDK and USER-COLVARS log files
2018-12-07 05:03:26 -05:00
c44620f00e
make sure all class pointers in the LAMMPS class are initialized to NULL
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some early use of the LAMMPS class may produce segmentation faults,
if member classes are not yet initialized and their pointers are
pointing to random locations. For NULL we can easily test.
2018-12-07 04:34:00 -05:00
a5f75bbabd
plug memory leaks in USER-CGDNA package pair styles
2018-12-07 04:33:33 -05:00
685a8bfc62
update or add logs for USER-AWPMD, USER-BOCS, and USER-CGDNA
2018-12-07 04:32:46 -05:00
cd0924ca4c
add log files for USER-AWPMD examples
2018-12-07 03:49:46 -05:00
18f7e96e8a
update log files for USER-PLUMED examples
2018-12-06 19:07:36 -05:00
984f415196
fix memory leak in fix plumed
2018-12-06 19:05:39 -05:00
e01ba84fd2
update log files for USER-SCAFACOS
2018-12-06 19:01:20 -05:00
e37436d646
plug memory leak and avoid accessing uninitialized memory in virial computation and properly handle PPPM/Ewald cases that don't compute a virial
2018-12-06 18:54:25 -05:00
9ee076e4c7
correct formatting of preformatted text
2018-12-04 10:40:31 -05:00
e1aff27cd4
Merge remote-tracking branch 'devel/whitespace-cleanup' into collected-small-fixes
2018-12-03 15:06:23 -05:00
4af7e706d7
correctly compute hash for temporary directory used by manual building
2018-12-03 14:59:43 -05:00
1c795a6be3
remove trailing blanks
2018-12-01 21:38:22 -05:00
4ec05a3389
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
c69fc90588
detect more incompatible setups for fix tune/kspace, and document
2018-12-01 02:48:22 -05:00
67041a5446
Merge pull request #1231 from lammps/update-log-files
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Update log files for example inputs, part 1
2018-11-30 11:07:44 -05:00
f380a03a07
Merge pull request #1237 from akohlmey/compute-mop-bugfix
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Make compute stress/mop and stress/mop/profile compatible with per-atom masses
2018-11-30 11:07:17 -05:00
7b68655c4d
remove trailing whitespace
2018-11-30 08:00:08 -05:00
dd84b5c975
make compute stress/mop and stress/mop/profile compatible with per-atom masses
2018-11-30 07:50:57 -05:00
1f210a246e
Merge pull request #1234 from lammps/read-dump-keep
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bug-fix for miscounting atoms for read_dump add keep
2018-11-29 18:33:45 -05:00
