f803ba5655
Add shfl_xor sum to kernel for ARCH>=300
2019-11-12 21:35:36 +03:00
64bdc59623
Implement GPU pair style lj/cut/tip4p/long/gpu
...
Source code, Makefiles and Install for GPU-accelerated TIP4P pair style.
It is implemented as a part of the standard GPU package.
The style is compatible with the standard lj/cut/tip4p/long.
Also, this commit modifies "atom.h" just to
add a getter for variable 'max_same'.
2019-11-10 02:38:58 +03:00
e119bffcca
Fixed bugs with kernel (re)compiling when the global device got cleared and then reinitialized
2019-10-31 01:15:53 -05:00
a0d74ca2ae
Bug fix for gay-berne potential when mu != 1.0.
2019-10-27 22:31:00 -07:00
b631362137
Merge pull request #1735 from ndtrung81/gpu-mem-leak-init
...
Gpu mem leak with init invoked multiple times
2019-10-25 17:08:21 -04:00
e7cb2f4cac
put back overly eager deleted code that is used without -DNDEBUG
2019-10-21 03:25:21 -04:00
08b55c4ca5
silence compiler warning
2019-10-20 19:00:54 -04:00
c144b1af71
fix typos
2019-10-20 18:42:22 -04:00
6767fa5604
update supported plumed library to version 2.5.3
2019-10-20 16:27:32 -04:00
67512f8afc
remove bogus POEMS header files from AtC lib folder
2019-10-20 16:13:03 -04:00
b705525734
resolve unused parameter warnings in USER-ATC package
2019-10-20 13:36:06 -04:00
86f644979c
Updated pppm
2019-10-20 00:18:28 -05:00
dfbee32575
Fixing issues with growing memory allocation with multiple init calls
2019-10-19 23:35:52 -05:00
f4fcd2a911
flag that MESSAGE package is not compatible with -DLAMMPS_BIGBIG
2019-10-19 09:50:07 -04:00
d684b70555
reduce compiler warnings in USER-AWPMD
2019-10-18 15:57:07 +02:00
693e34b587
Print parsed compiler flags, some cosmetic changes for added consistency
2019-10-17 22:53:13 -04:00
c578e4e7fc
Enable COLVARS_LEPTON for make, update build doc for USER-COLVARS
2019-10-17 22:48:57 -04:00
b6af3c7ad0
Conventional make tweaks to handle Lepton C++11 requirement
2019-10-14 16:05:45 -04:00
e04a18fc4f
Upgrade Lepton library to version 2019-06-02
2019-10-14 16:05:45 -04:00
b72215fe02
add support for automated checksumming of downloaded sources to kim api conventional build
2019-08-16 12:43:37 -04:00
42711245a2
bump kim-api to 2.1.3
2019-08-16 10:08:23 -06:00
16bf916dd0
Merge pull request #1616 from akohlmey/fixes-for-stable
...
Collected small fixes for stable release
2019-08-05 16:48:50 -04:00
97501f0946
Fix typo
2019-08-05 14:59:40 -04:00
51ba9bd520
Bugfix for Colvars library (update to version 2019-08-05)
...
Bugfix for group2CenterOnly (coordNum option):
https://github.com/Colvars/colvars/pull/278
2019-08-05 14:14:33 -04:00
0774e92ece
use KIM-API 2.1.2 consistently with CMake and conventional build system
2019-08-03 06:40:31 -04:00
11198e9d29
Merge pull request #1607 from giacomofiorin/colvars-update
...
Update Colvars to version 2019-08-01
2019-08-02 10:43:13 -04:00
52e2db44a1
Update Colvars to version 2019-08-01
...
One new feature (geometric path variables) and bugfixes.
Minimize occurrence of file-read errors in multiple-walker metadynamics
https://github.com/Colvars/colvars/pull/276
Better error messages for RMSD
https://github.com/Colvars/colvars/pull/272
Ensemble-biased metadynamics documentation
https://github.com/Colvars/colvars/pull/261
Fix bug on multiple walkers metadynamics, pmf included twice
https://github.com/Colvars/colvars/pull/259
Implementation of the geometric path collective variables (C++11-only feature)
https://github.com/Colvars/colvars/pull/249
2019-08-01 15:15:58 -04:00
2b288bc9e0
add missing mode keyword for substitution
2019-07-30 16:53:27 -04:00
882b2301bb
handle shared library extension on macosx for plumed runtime build
2019-07-30 16:48:50 -04:00
2d93a713e2
Merge branch 'master' into collected-small-changes
2019-07-30 14:14:11 -04:00
3fdadb5875
add configuration for linking VTK 7.1 on Ubuntu 18.04
2019-07-30 06:02:47 -04:00
7ab7691c51
update PLUMED support to version 2.5.2
2019-07-30 05:57:57 -04:00
6833d6def6
Merge branch 'master' into kim-simulator-models
...
# Resolved Conflicts:
# src/KIM/kim_query.cpp
# src/KIM/pair_kim.cpp
2019-07-29 20:43:10 -04:00
0f10c55c1c
avoid recursive header inclusion
2019-07-26 17:26:59 -04:00
d59737299c
whitespace cleanup
2019-07-24 16:02:49 -04:00
be86db9dd9
Update /lib/kim stuff
2019-07-23 21:06:02 -05:00
320be3bcef
undo changes to poems library and package as they fail regression testing
2019-07-22 14:22:36 -04:00
68626f577b
Merge branch 'master' into improve-include-consistency
2019-07-12 19:59:56 -04:00
e832b5d50b
make clang++ happy when trying to compile the GPU library
2019-07-12 15:42:16 -04:00
06dcc9e283
Merge branch 'master' into improve-include-consistency
...
# Conflicts:
# src/USER-MESO/atom_vec_tdpd.cpp
2019-07-09 14:50:00 -04:00
46a9772a6d
Minor clean-up
2019-07-05 12:12:29 -05:00
d07a49aeea
add missing prototypes
2019-07-05 11:37:21 -04:00
49f27573a7
Fixed a bug in lj96 involving missing the special_lj factor
2019-07-03 23:44:33 -05:00
e63fe1fe84
please POEMS library in namespace POEMS and remove "using namespace" from headers
2019-07-04 00:09:01 -04:00
42c31227d9
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
39f5b8c734
transform POEMS library to conform to IWYU conventions
2019-07-01 04:16:00 -04:00
ea2e73119d
Update Kokkos library in LAMMPS to v2.9.00
2019-06-28 11:23:24 -06:00
8c3d18520d
add missing include needed on ppc64le
2019-06-26 10:45:31 -06:00
2f29bd29f4
Merge pull request #1430 from ndtrung81/gpu-neigh-hybrid
...
Enable neighbor build on the device for pair hybrid substyles
2019-06-17 14:12:40 -04:00
b3f4e2055e
Merge pull request #1438 from giacomofiorin/colvars-update
...
Update Colvars library to version 2019-04-26
2019-05-06 12:08:50 -04:00
