a1f5693fe0
Merge pull request #681 from lammps/dump-modify
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remove dependence of dump modify 'at' and 'append'
2017-10-09 08:29:12 -06:00
88a33edb50
Merge pull request #680 from lammps/map-yes
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add atom_modify map yes, also timers to create_atoms and replicate
2017-10-06 17:43:52 -06:00
6820db99e2
avoid merge conflict
2017-10-06 14:41:38 -04:00
e91e505fb3
remove dependence of dump modify 'at' and 'append'
2017-10-06 09:44:29 -06:00
f7cbdcf995
Merge pull request #673 from pastewka/17_dump_nc2
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Multi file support for NetCDF dump style
2017-10-06 09:14:12 -06:00
352a20fc1c
DOC: Updated doc to separate description of 'append' and 'at' keywords.
2017-10-06 16:38:15 +02:00
05847a0e87
Merge branch 'master' into user-intel-update
2017-10-06 10:18:38 -04:00
15853a0e38
Merge pull request #676 from stanmoore1/kokkos_reverse_comm
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Add Kokkos threaded reverse communication
2017-10-05 17:08:49 -06:00
214c0cfb2b
add atom_modify map yes, also timers to create_atoms and replicate
2017-10-05 16:44:24 -06:00
ca032f21fb
Add Kokkos threaded reverse comm option
2017-10-03 10:14:24 -06:00
5e89269631
Minor adjustments to intel makefiles and documentation based on the reversed
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preprocessor logic and default memory align. Removing knl_coprocessor makefile.
2017-10-02 23:41:14 -07:00
466fde6443
update documentation for the reversal in the INTEL_MKL_RNG define
2017-10-02 21:20:26 -04:00
cf24dd0265
Adding pair style dpd/intel and dihedral style fourier/intel
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Adding raw performance numbers for Skylake xeon server.
Fixes for using older Intel compilers and compiling without OpenMP.
Fix adding in hooks for using USER-INTEL w/ minimization.
2017-10-02 04:53:17 -07:00
a7b0d1f521
DOC: Corrected syntax for appending at certain frame (NetCDF only)
2017-10-01 14:40:19 +02:00
da7be99cc4
DOC: Added multi file example.
2017-10-01 14:28:20 +02:00
de45fa6e71
correct bogus links in LATTE docs
2017-09-26 18:25:37 -04:00
bfdc4acb8b
add missing entry for pdf version of manual
2017-09-26 16:53:36 -04:00
fd3ecd0481
fix typo in formatting
2017-09-26 16:52:24 -04:00
8bba6d3e8c
correct formatting and broken/colliding link issues with LATTE package related documentation
2017-09-26 16:52:10 -04:00
f2c1172741
patch 22Sep17
2017-09-22 15:46:34 -06:00
ee487ef4aa
Merge pull request #652 from junghans/latte
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Add LATTE fix
2017-09-22 10:32:19 -06:00
a8ae886667
update fix latte examples and virial
2017-09-21 10:40:54 -06:00
dd49d54889
new SNAP potentials and examples
2017-09-20 08:54:30 -06:00
fbaa7ab8fa
Merge pull request #655 from akohlmey/fixes-for-patch
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collected small bugfixes for the next patch release
2017-09-20 08:51:47 -06:00
2e9803efb3
Merge pull request #645 from akohlmey/kokkos-makefile-updates
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Some small kokkos makefile updates
2017-09-20 08:40:20 -06:00
76d93f21dd
add fix latte command to doc pages
2017-09-19 16:55:08 -06:00
ac897ea645
LATTE package doc update and some small code changes
2017-09-19 16:27:25 -06:00
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
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
