e58b10fa81
fix bug in lj/charmm/coul/charmm reported on lammps-users
2016-03-11 08:45:28 -05:00
32123d875f
forgot file with dependencies
2016-03-11 07:18:33 -05:00
e14762f7a1
provide explicit dependencies in lib/meam for parallel make
2016-03-11 07:10:21 -05:00
33d4321c46
update to colvars library as of 2016-03-08
2016-03-09 06:08:11 -05:00
943cc0ac19
update Eigen template library to version 3.2.8
2016-03-02 17:52:56 -05:00
28c510d67b
some more colvars updates to silence compiler warnings
2016-02-28 10:53:40 -05:00
ebd41bc07f
merge colvars updates as of feb 28th
2016-02-28 10:16:27 -05:00
ab005ce599
Updates to pair_kim to support hybrid and fix_adapt
2016-02-22 15:06:56 -06:00
38c23402c3
incorporate tersoff/gpu bugfix from trung
2016-02-19 16:50:41 +01:00
688d865daf
make QM/MM binary compilation compatible with update library build procedure in LAMMPS
2016-02-19 12:26:59 +01:00
1d9d6f9241
Merge remote branch 'lammps-ro/master' into lammps-icms
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Resolved Conflicts:
doc/Eqs/improper_dist-1.jpg
doc/Eqs/pair_mdf-1.jpg
doc/Eqs/pair_mdf-2.jpg
doc/Eqs/pair_mdf-3.jpg
doc/Eqs/pair_mdf-4.jpg
doc/Eqs/pair_mdf-5.jpg
doc/Eqs/pair_mdf-6.jpg
doc/Manual.html
doc/Manual.txt
doc/Section_commands.txt
doc/dump_custom_vtk.txt
doc/fix.txt
lib/vtk/Makefile.lammps
python/lammps.py
src/Makefile
src/USER-COLVARS/ndx_group.cpp
src/USER-VTK/dump_custom_vtk.h
2016-02-16 12:44:25 +01:00
52ca6416a0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14632 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-15 22:34:20 +00:00
cd14e4314d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14593 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-15 15:32:27 +00:00
70599efcf3
Merge branch 'user-vtk' of git://github.com/rbberger/lammps into merge-pull-24
2016-01-31 08:16:32 -05:00
062b18022c
Added Makefile.lammps examples in lib/vtk for CentOS
2016-01-30 22:56:23 +01:00
d4efa2d1c7
Added README to lib/vtk and examples for Makefile.lammps
2016-01-30 22:12:22 +01:00
939889fd26
activate settings for newer VTK release
2016-01-30 13:51:20 -05:00
23a4078194
update settings for CentOS 6.x with EPEL
2016-01-30 19:45:18 +01:00
d8c3c99f54
Merge remote-tracking branch 'upstream/lammps-icms' into user-vtk
2016-01-30 17:48:21 +01:00
6303826d29
Merge remote branch 'lammps-ro/master' into lammps-icms
2016-01-29 13:59:06 +01:00
b355fa25f4
Squelching annoying kokkos output
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14508 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-28 21:07:07 +00:00
833f597b81
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.txt
2016-01-27 13:57:00 +01:00
0541d52c17
Fixing Kokkos bug
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14504 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-26 23:49:57 +00:00
ae296699be
Initial import from LIGGGHTS
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- changes file headers to LAMMPS header, but retains copyright notices
- removed LIGGGHTS specific additions
- set up user package skeleton
2015-12-24 00:16:40 +01:00
b5a1ba9bfa
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14371 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-15 22:29:37 +00:00
06a217aa08
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14370 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-15 22:26:37 +00:00
de060a56ad
Merge branch 'merge-pull-22' into lammps-icms
2015-12-11 07:35:04 -05:00
441eeca80b
Kokkos: put the LAMMPS specific settings into Makefile.kokkos
2015-12-10 15:23:52 -07:00
91a791bbb3
Snapshot of kokkos.git from commit 0a776f65e7429b875839719c4fe528c15e871e46
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From repository at git@github.com:/kokkos/kokkos.git
At commit:
commit 0a776f65e7429b875839719c4fe528c15e871e46
Author: crtrott <crtrott@sandia.gov>
Date: Thu Dec 10 11:51:50 2015 -0700
Adding CUDA 7.5 as secondary compiler to README
2015-12-10 11:52:34 -07:00
27b1219a65
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2015-11-25 09:09:32 -05:00
88f58beb97
Added latest changes from Albert Bartok
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14274 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-11-24 16:26:24 +00:00
f6c76f4623
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14265 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-11-18 18:23:45 +00:00
8689bf35f9
incorporate GPU package update from Trung
2015-11-16 11:21:16 -05:00
32e7f09dba
Update Eigen template library components to version 3.2.7
2015-11-16 11:04:09 -05:00
dd6c89640e
plug memory leak in otherwise currently unused code
2015-11-05 11:44:51 -05:00
ef44bbaf43
clean up a few small issues in lib/atc spotted by coverity
2015-10-28 17:33:41 -04:00
f634a5e140
remove executable flag from makefiles
2015-10-26 22:41:04 -04:00
449f373db5
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14165 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-22 22:08:30 +00:00
5e1998a1bd
record updated version number from colvars upstream repository
2015-10-22 16:54:51 -04:00
c6e41c4a32
remove REAX package and references to it in the documentation
2015-10-20 14:37:28 -04:00
8dc20218b0
adjust code in switch statement for enabling colvars similar to what is done for disabling
2015-10-13 19:13:12 -04:00
8cdb890b10
add argument checking and handle timerstep counters with 64-bit integers properly
2015-10-13 12:16:27 -04:00
52d245a964
update colvars library to version from 2015-09-29
2015-10-12 11:29:06 -04:00
97e6e67ca9
delete out-of-bounds label.
2015-10-08 18:50:27 -04:00
61649b57d0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14075 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-09-24 22:52:20 +00:00
44c8bb9cbf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14060 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-09-24 20:23:56 +00:00
6f39a0a78d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14059 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-09-24 20:23:37 +00:00
2638309e59
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2015-09-24 08:23:47 -04:00
cb971f0166
Kokkos bugfix
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14051 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-09-23 18:10:39 +00:00
01bc05a7fc
import proposed GPU bugfix from trung.
2015-09-15 11:40:36 -04:00
