Commit Graph

744 Commits

Author SHA1 Message Date
Axel Kohlmeyer f254b8e3a3
Merge pull request #1226 from akohlmey/cmake-gpu-enhancements
Enhancements for using CMake with the GPU package, improved compatibility with cmake 3.x versions, improved handling of shared library building.
2018-11-27 16:05:47 -05:00
Axel Kohlmeyer 05fb2d7587 more generated files/symlinks to ignore 2018-11-26 18:23:06 -05:00
Axel Kohlmeyer 5df2f92651 minor cleanup in lib/gpu 2018-11-26 18:22:33 -05:00
Axel Kohlmeyer e0ff230268 remove comment-in-comment 2018-11-26 17:03:48 -05:00
Axel Kohlmeyer a91d89b516 avoid array overflows and silence compiler warnings from unused parameters 2018-11-21 09:24:10 -05:00
Axel Kohlmeyer 421f97e444
Merge pull request #1214 from akohlmey/collected-small-changes
Collected small changes and many spelling fixes for next release candidate
2018-11-20 10:34:58 -05:00
Axel Kohlmeyer a7bfb30043 update atc/cauchy_born examples with missing files 2018-11-16 23:03:47 -05:00
Giacomo Fiorin 11de8dafe3 Update Colvars library to version 2018-11-16
Fixes several issues with running averages and time correlation function
computations.  Details are in:

https://github.com/Colvars/colvars/issues/143
https://github.com/Colvars/colvars/issues/193
https://github.com/Colvars/colvars/pull/194
2018-11-16 09:57:07 -05:00
Axel Kohlmeyer 090778c42b
Merge pull request #1204 from lammps/doc-plumed
Linkage mode improvements and documentation updates for USER-PLUMED package
2018-11-15 13:48:58 -05:00
Axel Kohlmeyer 04520e627d add code and scripts to support all three plumed linkage modes with fix plumed for conventional build 2018-11-14 21:26:36 -05:00
Stan Moore c22c6e4d34 Add LAMMPS changes to Kokkos Makefile 2018-11-12 15:30:14 -07:00
Stan Moore b2d67bcbb5 Remove tpls dir 2018-11-12 15:18:06 -07:00
Stan Moore b3f08b38a2 Update Kokkos library in LAMMPS to v2.7.24 2018-11-12 15:16:26 -07:00
Axel Kohlmeyer a6e9b99295
Merge pull request #1180 from gtribello/master
Add natively supported PLUMED interface to LAMMPS
2018-11-08 16:16:50 -05:00
Axel Kohlmeyer badfdd7433 download only the plumed-src package and include further tweaks to be compatible with plumed 2.5b 2018-11-03 00:21:10 -04:00
Axel Kohlmeyer 54c52c3bdf adjust compilation settings to link in plumed library statically and all its dependencies 2018-11-02 22:52:36 -04:00
Giacomo Fiorin 85a5cab663 Update Colvars library to version 2018-10-16 2018-11-02 17:45:20 -04:00
Axel Kohlmeyer 2a5cd1d31e remove debug output 2018-10-31 00:16:44 -04:00
Axel Kohlmeyer 42068944aa Merge branch 'master' of github.com:gtribello/lammps into fix-plumed 2018-10-30 20:43:49 -04:00
Axel Kohlmeyer e3b89b60dc add checksum support for downloaded tar archives. upgrade to v2.4.3 2018-10-30 20:43:20 -04:00
Christoph Junghans 044507640f include Plumed.h with full path 2018-10-29 06:52:19 -06:00
Axel Kohlmeyer 283096d1d5 update .gitignore 2018-10-29 03:50:55 -04:00
Axel Kohlmeyer 360aca581c remove last reference to voro++ 2018-10-28 21:56:49 -04:00
Axel Kohlmeyer bfbf5695fd adjust path for includelink to find the Plumed.h wrapper properly 2018-10-28 21:30:37 -04:00
Axel Kohlmeyer a60b6d1ab8 add feature to python lib install script to support existing installation and use links 2018-10-28 18:12:32 -04:00
Gareth Tribello ff9f836be4 Merge remote-tracking branch 'upstream/master' 2018-10-26 22:01:05 +01:00
Richard Berger ff2e13e063 Merge branch 'master' into ScaFaCoS 2018-09-04 21:35:46 -04:00
Steven J. Plimpton 89a3670fb5 merge master into cslib branch, update docs 2018-08-22 11:19:55 -06:00
Steven J. Plimpton c4b55385e2 doc updates 2018-08-22 10:40:39 -06:00
Steven J. Plimpton 9a15d0bd83 Merge branch 'master' into scafacos 2018-08-22 09:25:29 -06:00
Steven J. Plimpton c719af8bcd remove wrong link optimization flag 2018-08-20 13:42:34 -06:00
Steven J. Plimpton f73ffb829b add a needed ifort flag for LAMMPS/LATTE link 2018-08-20 11:20:23 -06:00
Steve Plimpton ccacf0d4bb
Merge pull request #1048 from lammps/doc-reorg-start
Documentation Refactoring: Section Start
2018-08-15 15:25:17 -06:00
Steven J. Plimpton 9c3748e07c change Python.txt to Python_head.txt, adapt GPU package syntax 2018-08-15 07:31:31 -06:00
Richard Berger ad9126f30e Kokkos bugfix for building with cmake 2018-08-14 22:19:20 -04:00
Steven J. Plimpton 7ec52784cb more changes to doc pages and CMakeLists.txt 2018-08-14 15:44:25 -06:00
Steven J. Plimpton 781ddc07c7 update to CSlib website link 2018-08-13 15:29:28 -06:00
Richard Berger 65d11171c4 Replace functions which were deprecated since CUDA 5 2018-08-09 03:36:21 -04:00
Richard Berger 6d60075d3b GPU Package: Use __shfl_xor_sync starting with CUDA 9 2018-08-09 02:33:35 -04:00
Rene Halver fc93a79fdd updated to support ScaFaCoS 1.0.1 2018-08-08 14:05:28 -06:00
Rene Halver 76ad2b35a9 Merge remote-tracking branch 'origin/master' into ScaFaCoS 2018-08-08 09:53:32 -06:00
Steve Plimpton 985318203d
Merge pull request #1038 from stanmoore1/issue-1037
KOKKOS Package bugfix: Workaround for issue #1037
2018-08-08 08:42:21 -06:00
Richard Berger ac7aeb6862 Add extra check for OpenCL timers
Fixes issue #1034 by preventing time() to access non-existent OpenCL events
2018-08-07 21:43:59 -04:00
Rene Halver 953b283773 updated URL for tarball download 2018-08-06 15:59:46 -06:00
Stan Moore 32917f4caa Workaround for issue 1037 2018-08-06 10:50:06 -06:00
Rene Halver e8774dce97 removed thread restriction on make command, should make the building process faster 2018-08-03 11:31:11 -06:00
Christoph Junghans 463e34cef5 Merge remote-tracking branch 'origin/master' into HEAD 2018-08-03 08:13:12 -06:00
Rene Halver efaebe0eb0 READMEs for USER-SCAFACOS completed 2018-08-02 13:44:12 -06:00
Rene Halver a8f0200fe9 Install.py works on dummy tar-ball 2018-07-31 13:33:10 -06:00
Steve Plimpton 8d49d1a8c5
Merge pull request #1010 from lammps/latte-checksum
new checksum for LATTE download
2018-07-25 08:42:35 -06:00