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13,608 Commits 9 Branches 198 Tags 1.1 GiB
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13608 Commits

Author SHA1 Message Date
Steve Plimpton bcde318ccb Merge pull request #659 from stanmoore1/kk_border_comm 
Enhance Kokkos communication logic
 2017-09-22 13:47:44 -06:00
Stan Moore 3ed39ca844 Make Kokkos comm give warning and switch to classic comm instead of erroring out 2017-09-22 13:03:24 -06:00
Steve Plimpton ee487ef4aa Merge pull request #652 from junghans/latte 
Add LATTE fix
 2017-09-22 10:32:19 -06:00
Steve Plimpton a8ae886667 update fix latte examples and virial 2017-09-21 10:40:54 -06:00
Christian Negre 5e35ab251b fixed sucrose 2017-09-20 17:11:49 -06:00
Christoph Junghans d708e34ba6 cmake: download/build latte if not found 2017-09-20 12:01:26 -06:00
Steve Plimpton 638b91bf74 Merge pull request #657 from lammps/snap-potentials 
new SNAP potentials and examples
 2017-09-20 09:34:51 -06:00
Axel Kohlmeyer ad25a95297 whitespace cleanup 2017-09-20 11:13:13 -04:00
Axel Kohlmeyer e7d042ba1a convert DOS/Windows CR-LF line endings to native format 2017-09-20 11:12:58 -04:00
Steve Plimpton dd49d54889 new SNAP potentials and examples 2017-09-20 08:54:30 -06:00
Steve Plimpton fbaa7ab8fa Merge pull request #655 from akohlmey/fixes-for-patch 
collected small bugfixes for the next patch release
 2017-09-20 08:51:47 -06:00
Steve Plimpton 2e9803efb3 Merge pull request #645 from akohlmey/kokkos-makefile-updates 
Some small kokkos makefile updates
 2017-09-20 08:40:20 -06:00
Axel Kohlmeyer 59d2e13d48 add .gitignore and add Makefile.lammps.* symlinks to stay consistent with other libraries 2017-09-19 19:06:02 -04:00
Steve Plimpton 76d93f21dd add fix latte command to doc pages 2017-09-19 16:55:08 -06:00
Steve Plimpton ac897ea645 LATTE package doc update and some small code changes 2017-09-19 16:27:25 -06:00
Axel Kohlmeyer 19f1f3a3e0 correct USER-INTEL installer script for verlet_lrt_intel files 2017-09-19 11:48:27 -04:00
Axel Kohlmeyer be96486d66 compile all objects in the GPU library with -fPIC for building shared object 2017-09-19 11:24:48 -04:00
Axel Kohlmeyer 48dd824b26 ignore generated header files with OpenCL kernels 2017-09-19 11:24:38 -04:00
Axel Kohlmeyer cdb6ec7419 reverse the pre-processor logic of the LRT mode define 
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
Axel Kohlmeyer aad8cd10ff allow fix viscous to be used with dynamic groups 2017-09-18 18:08:57 -04:00
Axel Kohlmeyer 1ac90815f3 fix external only needs to collect virial in case it is requested 2017-09-17 23:59:34 -04:00
Axel Kohlmeyer 5f1842829e activate virial contribution in `fix lb/rigid/pc/sphere` by default and protect virial computation with evflag 2017-09-17 21:10:41 -04:00
Axel Kohlmeyer 66130f5557 whether virial contributions from fixes are included depend on thermo_virial, not virial_flag. 2017-09-17 20:50:22 -04:00
Axel Kohlmeyer 388eab5eeb correctly initialize `thermo_virial` in fix poems and protect access to vflag_XXX by checking for evflag !=0 2017-09-17 20:49:41 -04:00
Axel Kohlmeyer a500048c9c remove bogus version of temper/npt command 2017-09-17 19:25:22 -04:00
Axel Kohlmeyer b4ecad7fbf remove another couple of purge items from long ago 2017-09-17 19:22:43 -04:00
Axel Kohlmeyer b5894e2190 automatically call 'make purge' before calling 'make package-update' or 'make package-overwrite' 2017-09-17 19:19:45 -04:00
Axel Kohlmeyer 6f1935ea40 correct embarrassing typo 
this always happens after too much exposure to fortran codes. :-(
 2017-09-15 21:58:47 -04:00
Christoph Junghans 02665e45a4 fix doc in lib/latte/Makefile.lammps.* 2017-09-15 17:52:14 -06:00
Christoph Junghans cc2a53a8da Merge branch 'exaalt' of gitlab.com:exaalt/lammps into latte 2017-09-15 17:43:48 -06:00
Christian Negre d614d56c34 Merge branch 'exaalt' of gitlab.com:exaalt/lammps into exaalt 2017-09-15 17:41:02 -06:00
Christian Negre 39daf3c6f6 added fix_latte.txt 2017-09-15 17:40:34 -06:00
Christoph Junghans 17aeccf19f Merge remote-tracking branch 'origin/master' into latte 2017-09-15 16:18:13 -06:00
Steve Plimpton d101fe3e79 Merge pull request #649 from akohlmey/fix-virial-aidan 
Add support for selected fixes to optionally contribute to the virial
 2017-09-15 15:25:09 -06:00
Steve Plimpton 27f99534ec Merge pull request #654 from giacomofiorin/colvars-small-fix 
Fix small typo to calculation of accumulated work in Colvars
 2017-09-15 15:22:09 -06:00
Steve Plimpton 5f6937dadd Merge pull request #653 from jdevemy/master 
Bugfix for the limit keyword
 2017-09-15 15:21:53 -06:00
Steve Plimpton 3b39694f23 Merge pull request #628 from lammps/cmake_improvements 
CMake improvements
 2017-09-15 15:19:46 -06:00
Axel Kohlmeyer 99e5dc7104 add support for fix_modify virial yes to fix smd 2017-09-15 01:21:16 -04:00
Axel Kohlmeyer ccb67d8dc5 correct cut-n-paste errors in the documentation of fix_modify virial 2017-09-15 01:20:56 -04:00
Axel Kohlmeyer 2cd7cbd964 correct cut-n-paste error, add docs 2017-09-15 00:54:19 -04:00
Axel Kohlmeyer 8776b81033 add virial support to fix addforce 2017-09-15 00:46:18 -04:00
Giacomo Fiorin f1fce64ff9 Fix small typo to calculation of accumulated work in Colvars 2017-09-14 12:58:00 -04:00
Julien Devemy da7776f818 Bugfix for the limit keyword 2017-09-14 11:00:55 +02:00
Christoph Junghans 66f59f9ec0 FindLATTE.cmake: fixed a typo 2017-09-13 15:51:03 -06:00
Christoph Junghans d84825fd7f remove useless files 2017-09-13 14:37:24 -06:00
Steve Plimpton f971cd6e45 Merge pull request #647 from rbberger/gpu_opencl_2 
Use OpenCL 2.x API in GPU package when supported
 2017-09-12 10:56:13 -06:00
Steve Plimpton 0cb3a3821f Merge pull request #644 from akohlmey/collected-small-fixes 
Collected small fixes for next patch
 2017-09-12 10:31:51 -06:00
Steve Plimpton e927794696 Merge pull request #643 from andeplane/gpu_opencl_compile_fix 
Fixed OpenCL compilation issues with __global keywords
 2017-09-12 10:31:22 -06:00
Axel Kohlmeyer e196a2b9e5 import changes to various fixes by aidan to include virial contributions 2017-09-11 22:24:06 -04:00
Axel Kohlmeyer cb19ef547e update src/.gitignore 2017-09-11 22:00:58 -04:00