d3eed9dba4
Merge pull request #1752 from ndtrung81/gpu-mem-leak-init
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Fixed bugs with kernel (re)compiling when the global device got clear and reinitialized
2020-01-08 16:17:13 -05:00
481c647889
Merge pull request #1776 from Vsevak/tip4p_gpu
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GPU support for lj/cut/tip4p/long pair style
2020-01-08 15:35:39 -05:00
c5768acbbc
Merge pull request #1801 from lammps/rigid-gravity
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enable fix rigid commands to add gravity to COM of rigid bodies
2020-01-08 14:47:03 -05:00
00dce6b198
Merge branch 'master' into gpu-mem-leak-init
2020-01-08 14:26:03 -05:00
97a798c776
Merge pull request #1824 from tabedzki2/patch-1
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Updated Makefile.stampede: replacement options icc
2020-01-08 10:59:31 -05:00
1cd6d302bb
Merge pull request #1823 from dsbolin/rigid-gravity
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Adds an example using new options in fix rigid and fix gravity
2020-01-08 09:15:55 -05:00
f1a23b1ea2
Updated Makefile.stampede: replacement options icc
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The default options for Makefile.stampede did not compile. They had to be updated to include the `q` replacement options.
2020-01-07 21:47:43 -05:00
e8a941a0b9
Remove unnecessary data transfer from tip4p/gpu pairstyle init
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Such data transfer is performed at each timestep, so it does not belong to the initialization
2020-01-08 01:48:47 +03:00
8cc8c2793b
Merge pull request #1819 from jotelha/master
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Find parallel NetCDF with cmake for USER-NETCDF
2020-01-07 16:39:35 -05:00
46584d4520
Update cmake/Modules/FindPNetCDF.cmake
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Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com >
2020-01-07 13:26:01 +01:00
24ef36dd4d
Update cmake/Modules/FindPNetCDF.cmake
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Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com >
2020-01-07 13:25:54 +01:00
7bc8c8e9d8
Minor tweaks to in.rigid.gravity example
2020-01-06 21:26:34 -07:00
6aa4f4caf6
Added example script and input data file showing benefits of new fix gravity and fix rigid options
2020-01-06 21:18:00 -07:00
0dda120ef8
Merge pull request #1800 from jibril-b-coulibaly/patch-1
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Correct typo in pair_granular.rst
2020-01-06 15:35:36 -05:00
00dfde2952
Merge pull request #1783 from ares201005/fix_dynmat
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add force modifications in dynamical_matrix.cpp
2020-01-06 15:08:35 -05:00
1be8109618
Merge pull request #1798 from martok/meamc-dec19
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Collected MEAM/C additions
2020-01-06 15:07:08 -05:00
337b0fd649
Fix 'sametag' transfer
2019-12-22 20:20:12 +03:00
3f24144abd
Update cmake/Modules/FindPNetCDF.cmake
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Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com >
2019-12-22 13:25:24 +01:00
0c7d6a01e8
Update cmake/Modules/FindNetCDF.cmake
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Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com >
2019-12-22 13:25:08 +01:00
4e7bcee8e3
Update cmake/Modules/FindNetCDF.cmake
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Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com >
2019-12-22 13:24:34 +01:00
a88a00dbbb
remove trailing whitespace
2019-12-20 15:08:51 -05:00
3b76ab56f0
port gravity changes to rigid fixes to USER-OMP package versions
2019-12-20 12:09:50 -05:00
c8a53d560a
Find parallel NetCDF with cmake for USER-NETCDF
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Conflicts:
cmake/presets/forhlr2-gnu.cmake
2019-12-20 17:59:05 +01:00
a11b886b5c
add warning if gravity is used incorrectly with overlapped rigid bodies
2019-12-19 16:17:14 -07:00
402f5585ff
Merge pull request #1795 from jrgissing/bond/react-chiral_centers
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Bond/react chiral centers
2019-12-19 16:13:32 -05:00
5a2074cc5a
Merge pull request #1816 from stanmoore1/kk_min_fix
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Fix issue in Kokkos minimize
2019-12-19 16:12:53 -05:00
8283e68cdd
Merge pull request #1807 from ndtrung81/gpu-readme-update
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Updates to README and Makefile's in the GPU package
2019-12-19 14:59:12 -05:00
27180e0b22
Merge pull request #1812 from ohenrich/user-cgdna
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USER-CGDNA: Added oxRNA2 files to .gitignore
2019-12-19 14:58:56 -05:00
6192741f79
Merge pull request #1813 from wmbrownIntel/user-intel-tri-fix
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Bug fix for USER-INTEL package with triclinic neighbor builds.
2019-12-19 14:58:40 -05:00
7d16783366
Fix issue in Kokkos minimize
2019-12-19 09:31:30 -07:00
081839b449
Fix the example according to the convention
2019-12-19 16:44:32 +03:00
d05f32d152
Added oxRNA2 files to .gitignore
2019-12-18 11:31:02 +00:00
3be04e4671
Bug fix for USER-INTEL package with triclinic neighbor builds.
2019-12-18 01:27:39 -08:00
cb20cb9f25
Add range checks for MathSpecial::fm_exp
2019-12-17 22:23:19 +01:00
a231197c10
MEAM/C: remove unused variable alias
2019-12-17 21:55:50 +01:00
1be9364a89
MEAM/C: document new reference structures
2019-12-17 21:55:38 +01:00
4c3ec145f3
Corrected the wrong use of the stubs path in -rpath
2019-12-17 14:05:39 -06:00
6c3161cb55
Merge pull request #1796 from athomps/compute-snap-tweak
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Fixed error in compute snap for quadratic and add log files for regre…
2019-12-13 11:55:20 -07:00
8030ff255d
Merge pull request #1794 from yafshar/master
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Certificate Verification
2019-12-12 13:24:21 -07:00
1f9f85e798
Mark LMP_NO_SSL_CHECK and LMP_DEBUG_CURL as advanced options
2019-12-12 14:17:32 -05:00
b0d0037f50
Certificate Verification
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if SSL report an error ("certificate verify failed") during the
handshake and thus refuses further communication with that server,
you can specify your own CA cert path by setting the environment
variable CURL_CA_BUNDLE to the path of your choice.
2019-12-12 12:57:34 -06:00
a1e49eced7
Merge pull request #1806 from akohlmey/mpi-info-in-help
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Include MPI version and vendor info in LAMMPS help message
2019-12-12 09:37:28 -07:00
96f75c7b67
Merge pull request #1802 from rbberger/small-fixes
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Collection of small fixes
2019-12-12 09:36:53 -07:00
7e8a04d985
More minor update to README
2019-12-12 09:57:49 -06:00
bde8b57f0b
Update fix_bond_react.rst
2019-12-11 23:10:11 -07:00
99ba15bf6a
Updated README and added -L$(CUDA_HOME)/lib64/stubs to the Makefile's
2019-12-11 16:29:42 -06:00
5e4e6b2853
Merge pull request #1803 from stanmoore1/kk_mpi
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Fix performance issues with CUDA-aware MPI
2019-12-11 13:34:33 -07:00
5e983b899a
remove unused variable
2019-12-11 08:34:56 -05:00
876032b762
refactor MPI library info query so it can be added to -help flag output
2019-12-11 05:33:16 -05:00
af4e49a517
Merge branch 'rigid-gravity' of github.com:lammps/lammps into rigid-gravity
2019-12-10 14:14:21 -07:00
