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19199 Commits

Author SHA1 Message Date
Axel Kohlmeyer 2d71d9d47b
add citation for GPU accelerated TIP4P style 2020-01-08 16:15:18 -05:00
Axel Kohlmeyer 6e2c3b7ce9
Merge branch 'master' into collected-small-fixes 2020-01-08 16:14:19 -05:00
Axel Kohlmeyer 481c647889
Merge pull request #1776 from Vsevak/tip4p_gpu 
GPU support for lj/cut/tip4p/long pair style
 2020-01-08 15:35:39 -05:00
Axel Kohlmeyer 9e3364ed39
no need to flag ibody as private 2020-01-08 15:13:34 -05:00
Axel Kohlmeyer 7051c941e5
Merge branch 'master' into collected-small-fixes 2020-01-08 15:05:03 -05:00
Axel Kohlmeyer c5768acbbc
Merge pull request #1801 from lammps/rigid-gravity 
enable fix rigid commands to add gravity to COM of rigid bodies
 2020-01-08 14:47:03 -05:00
Axel Kohlmeyer e243ca92b0
step version string for next patch release 2020-01-08 14:31:08 -05:00
Axel Kohlmeyer 00dce6b198
Merge branch 'master' into gpu-mem-leak-init 2020-01-08 14:26:03 -05:00
Axel Kohlmeyer 97a798c776
Merge pull request #1824 from tabedzki2/patch-1 
Updated Makefile.stampede: replacement options icc
 2020-01-08 10:59:31 -05:00
Axel Kohlmeyer 1cd6d302bb
Merge pull request #1823 from dsbolin/rigid-gravity 
Adds an example using new options in fix rigid and fix gravity
 2020-01-08 09:15:55 -05:00
tabedzki2 f1a23b1ea2
Updated Makefile.stampede: replacement options icc 
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
Vsevak e8a941a0b9 Remove unnecessary data transfer from tip4p/gpu pairstyle init 
Such data transfer is performed at each timestep, so it does not belong to the initialization
 2020-01-08 01:48:47 +03:00
Axel Kohlmeyer 8cc8c2793b
Merge pull request #1819 from jotelha/master 
Find parallel NetCDF with cmake for USER-NETCDF
 2020-01-07 16:39:35 -05:00
Axel Kohlmeyer 23b73a0ebc
plug small memory leak 2020-01-07 15:32:44 -05:00
Axel Kohlmeyer f8ad7cc90f
refactor fix for detecting intel pair styles in hybrid pair styles 2020-01-07 15:09:50 -05:00
Axel Kohlmeyer 4c974c6d5e
avoid uninitialized memory access when used with hybrid styles 2020-01-07 11:14:22 -05:00
Axel Kohlmeyer 7470a120bb
fix small memory leak in USER-INTEL binning style 2020-01-07 11:13:43 -05:00
jotelha 46584d4520
Update cmake/Modules/FindPNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2020-01-07 13:26:01 +01:00
jotelha 24ef36dd4d
Update cmake/Modules/FindPNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2020-01-07 13:25:54 +01:00
Dan S. Bolintineanu 7bc8c8e9d8 Minor tweaks to in.rigid.gravity example 2020-01-06 21:26:34 -07:00
Dan S. Bolintineanu 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
Axel Kohlmeyer 66a473455e
silence warnings from generic OpenCL header files (as seen on Fedora 31) 2020-01-06 17:34:26 -05:00
Axel Kohlmeyer 8ac2da792c
fix typo in fix ave/atom docs 2020-01-06 16:18:23 -05:00
Axel Kohlmeyer 0dda120ef8
Merge pull request #1800 from jibril-b-coulibaly/patch-1 
Correct typo in pair_granular.rst
 2020-01-06 15:35:36 -05:00
Axel Kohlmeyer 5500198b4e
correct whitespace issue in dynamical_matrix.cpp 2020-01-06 15:21:18 -05:00
Axel Kohlmeyer 394e5459b6
correct whitespace issues in pair_meamc.cpp 2020-01-06 15:16:08 -05:00
Axel Kohlmeyer fbc0b8a881
Merge branch 'master' into collected-small-fixes 2020-01-06 15:14:48 -05:00
Axel Kohlmeyer 00dfde2952
Merge pull request #1783 from ares201005/fix_dynmat 
add force modifications in dynamical_matrix.cpp
 2020-01-06 15:08:35 -05:00
Axel Kohlmeyer 1be8109618
Merge pull request #1798 from martok/meamc-dec19 
Collected MEAM/C additions
 2020-01-06 15:07:08 -05:00
Axel Kohlmeyer a63792a07a
need to explicitly run pair_init_check() inside kspace_init_check() for hybrid styles 2020-01-03 01:40:20 -05:00
Axel Kohlmeyer 2f6018b099
use regex pattern matching to make style lookup more specific with less code 2020-01-03 01:39:35 -05:00
Axel Kohlmeyer e11374d433
print intel package status message only once per run 2020-01-03 01:37:12 -05:00
Vsevak 337b0fd649 Fix 'sametag' transfer 2019-12-22 20:20:12 +03:00
jotelha 3f24144abd
Update cmake/Modules/FindPNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2019-12-22 13:25:24 +01:00
jotelha 0c7d6a01e8
Update cmake/Modules/FindNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2019-12-22 13:25:08 +01:00
jotelha 4e7bcee8e3
Update cmake/Modules/FindNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2019-12-22 13:24:34 +01:00
Axel Kohlmeyer a72f53e367
add stan/steve as code owners for minimizer changes 2019-12-21 16:18:26 -05:00
Axel Kohlmeyer a88a00dbbb
remove trailing whitespace 2019-12-20 15:08:51 -05:00
Axel Kohlmeyer 3b76ab56f0
port gravity changes to rigid fixes to USER-OMP package versions 2019-12-20 12:09:50 -05:00
Johannes Hörmann c8a53d560a Find parallel NetCDF with cmake for USER-NETCDF 
Conflicts:
	cmake/presets/forhlr2-gnu.cmake
 2019-12-20 17:59:05 +01:00
Axel Kohlmeyer 21f454c040
correct truncated AlCu.bop.table potential file from Xiaoweng Zhou 2019-12-20 03:48:08 -05:00
Steve Plimpton a11b886b5c add warning if gravity is used incorrectly with overlapped rigid bodies 2019-12-19 16:17:14 -07:00
Axel Kohlmeyer 402f5585ff
Merge pull request #1795 from jrgissing/bond/react-chiral_centers 
Bond/react chiral centers
 2019-12-19 16:13:32 -05:00
Axel Kohlmeyer 5a2074cc5a
Merge pull request #1816 from stanmoore1/kk_min_fix 
Fix issue in Kokkos minimize
 2019-12-19 16:12:53 -05:00
Axel Kohlmeyer 8283e68cdd
Merge pull request #1807 from ndtrung81/gpu-readme-update 
Updates to README and Makefile's in the GPU package
 2019-12-19 14:59:12 -05:00
Axel Kohlmeyer 27180e0b22
Merge pull request #1812 from ohenrich/user-cgdna 
USER-CGDNA: Added oxRNA2 files to .gitignore
 2019-12-19 14:58:56 -05:00
Axel Kohlmeyer 6192741f79
Merge pull request #1813 from wmbrownIntel/user-intel-tri-fix 
Bug fix for USER-INTEL package with triclinic neighbor builds.
 2019-12-19 14:58:40 -05:00
Jianhua Pan 92b2e4256b
Bug fix for lj/class2/coul/long/gpu 2019-12-19 14:45:19 -05:00
Stan Moore 7d16783366 Fix issue in Kokkos minimize 2019-12-19 09:31:30 -07:00
Vsevak 081839b449 Fix the example according to the convention 2019-12-19 16:44:32 +03:00