bc8939a08b
more corrections/rewrites/additions for OpenMP, QM/MM and USER-QUIP
2018-08-10 15:55:32 +02:00
f67b198c24
discourage the use of MEAM and REAX, which have been supersede by USER-MEAMC and USER-REAXC
2018-08-10 13:04:31 +02:00
13d1f26a0f
provide additional information about building QM/MM with QE
2018-08-10 12:15:49 +02:00
8318b96c11
update OpenMP support info in build basics
2018-08-10 11:54:51 +02:00
0b523cb48e
some rewording and updates for the traditional and cmake documentation
2018-08-10 11:38:59 +02:00
76289cd955
Add LAMMPS shared library instructions for CMake
2018-08-09 17:50:55 -04:00
edb535d36f
Fix some of the missing TODOs in cmake docs
2018-08-09 17:21:00 -04:00
4db08f5351
Some tweaks and corrections
2018-08-09 16:02:54 -04:00
630a46ad67
Move Manual_version to Intro
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It should not be its own chapter. The intro seems to be the right place for it.
2018-08-09 14:53:40 -04:00
aca9416c7f
Merge branch 'master' into doc-reorg-start and resolve merge conflicts with master
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Conflicts:
doc/src/Speed_kokkos.txt
doc/src/package.txt
2018-08-09 20:18:12 +02:00
f7164e593e
fix a few more broken or non-unique links
2018-08-09 20:09:11 +02:00
a5170e93ec
fix a bunch more broken, duplicate links and misformatted text
2018-08-09 19:46:25 +02:00
108f2d0ed7
Merge branch 'collected-small-changes' into doc-reorg-start
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Resolved Conflicts:
doc/src/Packages_details.txt
doc/src/Python_shlib.txt
doc/src/fix_manifoldforce.txt
2018-08-09 18:48:11 +02:00
6663fbeb11
Merge pull request #928 from akohlmey/fix-rcb-balance-issue
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Fix rcb balance issue
2018-08-09 10:24:38 -06:00
cfc1b3a823
more changes induced by removing Section_start.txt
2018-08-09 10:20:02 -06:00
c97e6537c8
changes to replace Section_start.txt
2018-08-09 10:19:10 -06:00
9dde50a4f2
Merge pull request #1042 from akohlmey/kokkos-vs-gpu-direct
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Kokkos vs gpu direct
2018-08-09 09:25:24 -06:00
08636889ca
Merge pull request #1043 from lammps/compute-cluster-atom
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bug fix for compute cluster/atom when computing values used to update…
2018-08-09 09:15:09 -06:00
bb25e5d98a
adjust header levels for Tools section
2018-08-09 17:13:07 +02:00
8e9ea1e4fa
formatting tweak for Build the manual page
2018-08-09 17:13:07 +02:00
f4ea28cd32
update src/lammps.book file with missing entries
2018-08-09 17:13:07 +02:00
1604f011d2
fix a couple more broken links
2018-08-09 17:13:07 +02:00
a065143723
create missing "Build_manual.txt" file from 'doc/README'
2018-08-09 17:13:07 +02:00
df20fbbca4
fix a bunch of broken linke or make links unique across files
2018-08-09 17:13:07 +02:00
a97ad15d22
update .gitignore
2018-08-09 17:13:06 +02:00
d5594350c4
change zero-size shrink box to original box
2018-08-09 08:50:11 -06:00
9521814441
rename Kokkos::gpu_direct to Kokkos::gpu_direct_flag
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This is for consistency with other parts of LAMMPS where
such variables have "flag" in their name. Also reduces
confusion with have_gpu_direct() function.
When we can safely detect, that GPU-direct is not available,
change the default setting of Kokkos::gpu_direct_flag from 1 to 0
2018-08-09 04:52:58 -04:00
dd9fed11dc
use '-pk kokkos gpu/direct on/off' consistently in comments and docs
2018-08-09 04:16:22 -04:00
01b8134746
Small tweak to GPU direct not available warning
2018-08-09 09:35:11 +02:00
32658c20d4
Fix typo in gridcomm_kokkos
2018-08-08 17:07:12 -06:00
1c550d8f39
Change defaults for GPU-direct to use comm host
2018-08-08 16:46:36 -06:00
d8aa6d534b
Remove hardcoded GPU-direct in KOKKOS package
2018-08-08 16:09:41 -06:00
9202896e75
bug fix for compute cluster/atom when computing values used to update a dynamic group
2018-08-08 09:31:16 -06:00
985318203d
Merge pull request #1038 from stanmoore1/issue-1037
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KOKKOS Package bugfix: Workaround for issue #1037
2018-08-08 08:42:21 -06:00
ff87cdb8f4
Merge pull request #1041 from rbberger/fix_gpu_segfault
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Add extra check for OpenCL timers
2018-08-08 08:41:32 -06:00
a3fad229ab
Merge pull request #1040 from lammps/natom
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enable more correct natoms computation when atoms are lost
2018-08-08 08:41:15 -06:00
fac5e29f48
Merge pull request #994 from danicholson/user-uef-image-flags
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USER-UEF support for image flags
2018-08-08 08:40:56 -06:00
64e152bced
add some notes about GPU-direct support requirements to the manual
2018-08-08 14:25:49 +02:00
5d87e0c651
add wrapper for MPI implementation specific GPU-direct detection
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this adds a local wrapper function have_gpu_direct(), that informs about
the support for GPU-direct, if possible and add a warning message in case
it cannot be detected or is not available and using more than 1 MPI rank.
2018-08-08 13:57:41 +02:00
3d537850fd
make communication settings consistent, in case the package command is used multiple times.
2018-08-08 10:20:24 +02:00
b6c458192c
reword misleading message about GPU usage
2018-08-08 10:19:48 +02:00
ac7aeb6862
Add extra check for OpenCL timers
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Fixes issue #1034 by preventing time() to access non-existent OpenCL events
2018-08-07 21:43:59 -04:00
d27215b7e1
enable more correct natoms computation when atoms are lost
2018-08-07 15:05:07 -06:00
32917f4caa
Workaround for issue 1037
2018-08-06 10:50:06 -06:00
e88311235f
Merge pull request #1033 from lammps/doc-reorg-commands
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replace Section_commands.txt file
2018-08-06 08:20:59 -06:00
78bddacd88
Merge pull request #1032 from lammps/slope
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bug-fix for slope() function in variable
2018-08-06 08:20:32 -06:00
fba9f0aaae
Fix various links
2018-08-06 00:10:06 -04:00
6927ed5eb9
Fix pair body rounded polygon and polyhedron links
2018-08-06 00:01:38 -04:00
6de3dab72a
Remove duplicates
2018-08-05 23:59:52 -04:00
82744773b3
replace Section_commands.txt file
2018-08-03 16:04:54 -06:00
