cdb6ec7419
reverse the pre-processor logic of the LRT mode define
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with this change, the USER-INTEL package can be installed and
compiled without having to alter makefiles for adding -lpthread.
All "intel optimized" makefiles have been updated to have the
LRT feature enabled. This change will allow us to include the
USER-INTEL package in several automated testing configurations
and thus allows to detect incompatibilities and compilation issus faster.
2017-09-19 11:24:05 -04:00
d101fe3e79
Merge pull request #649 from akohlmey/fix-virial-aidan
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Add support for selected fixes to optionally contribute to the virial
2017-09-15 15:25:09 -06:00
99e5dc7104
add support for fix_modify virial yes to fix smd
2017-09-15 01:21:16 -04:00
ccb67d8dc5
correct cut-n-paste errors in the documentation of fix_modify virial
2017-09-15 01:20:56 -04:00
2cd7cbd964
correct cut-n-paste error, add docs
2017-09-15 00:54:19 -04:00
e196a2b9e5
import changes to various fixes by aidan to include virial contributions
2017-09-11 22:24:06 -04:00
366d087027
update docs for changes to makefiles
2017-09-06 14:20:24 -04:00
fe557cb882
fix typo in commands table
2017-09-06 11:35:52 -04:00
c80203cb01
Merge pull request #641 from lammps/doc-tweak
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small update to docs for new commands
2017-09-06 08:52:51 -06:00
4161868bcf
Merge pull request #640 from ohenrich/user-cgdna
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USER-CGDNA - sequence-dependent stacking and h-bonding strength
2017-09-06 08:52:05 -06:00
99791ce01c
Merge pull request #632 from timattox/USER-DPD_kokkos_merge
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Add Kokkos version of the USER-DPD package
2017-09-06 08:50:43 -06:00
d886cc91f3
fix syntax error in fix saed/vtk docs example
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This addresses the issue reported on github
by @subhammridha closes thus clodes #642
2017-09-05 17:45:56 -04:00
45602e58f9
fix another couple of typos
2017-09-05 12:48:28 -04:00
cd72532fb9
fix typo
2017-09-05 12:47:34 -04:00
b170606052
Merge pull request #620 from amilumas/master
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Temper_NPT
2017-09-05 10:08:55 -06:00
65b295e826
Merge pull request #638 from jdevemy/master
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Mods for extra/special/per/atom and add toluene
2017-09-05 10:05:49 -06:00
89a0bc947f
small update to docs for new commands
2017-09-05 10:04:20 -06:00
c8967a335f
Included hyperlink to package
2017-09-05 11:45:32 +01:00
2105145f55
More minor changes
2017-09-05 11:40:36 +01:00
f7715ab6ce
Added comment about optimised damping coefficient for BD
2017-09-05 11:35:26 +01:00
12fe614ddf
Added sequence-dependent stacking and base-pairing strength
2017-09-05 10:48:38 +01:00
88d54d49b8
Documentation entries for fix_modify bodyforces option
2017-09-01 17:40:49 -03:00
2b9646097c
Merge branch 'master' of github.com:lammps/lammps
2017-09-01 09:16:11 -06:00
f58088ae61
patch 1Sep17
2017-09-01 09:15:37 -06:00
f3dda30f8e
fully integrate temper/npt command into manual
2017-08-31 13:53:40 -04:00
a5b65c1af4
Mods for extra/special/per/atom and add toluene
2017-08-31 15:03:04 +02:00
f57d194920
Add files via upload
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documentation for temper/npt
2017-08-29 10:40:37 -04:00
736e063971
Merge branch 'master' ( 21893539cb Aug 25) into USER-DPD_kokkos_merge
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Resolved conflicts in src/KOKKOS/npair_kokkos.cpp
2017-08-28 14:46:50 -05:00
81ba181349
tweak an eq in USER-MESO, also allow neigh to be built w/out styles
2017-08-25 17:04:36 -06:00
e52a28f8af
Update docs for Kokkos version of USER-DPD package
2017-08-25 16:20:42 -06:00
6db3bd87ee
correct typo in header formatting
2017-08-23 17:52:09 -04:00
7b7a5076d0
Merge pull request #624 from akohlmey/compute-fragment
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Add computes fragment/atom and aggregate/atom
2017-08-23 14:14:33 -06:00
f7a0a6eb70
Merge pull request #622 from akohlmey/collected-small-fixes
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Collected small fixes
2017-08-23 14:12:45 -06:00
97edf90a73
update fix qeq docs for the new, more flexible parameter file format
2017-08-23 11:22:09 -04:00
cdfb1aa043
make links unique, fix doc format warnings and add entries to administrative files
2017-08-23 00:39:52 -04:00
b80752a40c
restore changes to read_data docs, that would have been lost due to merging an outdated version
2017-08-23 00:01:19 -04:00
5a0c3aea8a
add a compute aggregate/atom, that combines the rules for compute cluster/atom and fragment/atom
2017-08-21 13:12:43 -04:00
f5b8f722ee
remove non-portable non-ascii blanks from fix wall/ees docs
2017-08-20 10:09:21 -04:00
39e51df2c0
add missing entry in pdf manual
2017-08-20 10:02:11 -04:00
4dc1195cd8
add docs for compute fragment/atom
2017-08-20 09:41:49 -04:00
f945d4567d
new USER-MESO package
2017-08-18 17:33:42 -06:00
16934e4ce4
marged with last stable
2017-08-18 19:34:19 +02:00
7ddcb6812b
patch 17Aug17
2017-08-17 16:02:20 -06:00
76cd61350d
Merge pull request #613 from akohlmey/collected-small-changes
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Collected small changes and bug fixes
2017-08-17 11:34:52 -06:00
fa3c0c61d6
Merge pull request #618 from lammps/intel
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USER-INTEL add-ons from Mike
2017-08-17 11:32:53 -06:00
c46d5ff422
Merge pull request #612 from giacomofiorin/colvars-update-2017-08-10
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Minor fixes to Colvars module
2017-08-17 11:32:38 -06:00
0d901e8535
Final polish of boxrelax. Updated documentation.
2017-08-16 20:01:16 +02:00
7175abcc71
flag more pair styles as supporting USER-INTEL to match newly added code
2017-08-16 13:58:46 -04:00
e34b20405c
Fix a couple of typos in the docs
2017-08-15 21:10:05 -04:00
1d4d2155a2
USER-INTEL add-ons from Mike
2017-08-15 17:12:07 -06:00
