Commit Graph

648 Commits

Author SHA1 Message Date
c27e617fd8 Add logic to Makefile.kokkos 2018-05-29 11:33:18 -06:00
1422b0413b Update Kokkos library to v2.7.00 2018-05-25 15:00:53 -06:00
4ec31564fe fix preprocessor directive bug in lib/atc 2018-05-21 16:50:16 -04:00
5a4a7cebc1 Fix performance regression in KOKKOS package 2018-05-16 16:12:05 -06:00
bebf25dcb3 Merge pull request #912 from ellio167/kim-update
Update to kim-api-v1.9.5
2018-05-14 16:16:18 -06:00
09046ad3f7 Update to kim-api-v1.9.5
Fixes the 'everything' option
2018-05-12 10:08:09 -05:00
233f03ea8e windows portability bugfix 2018-05-11 18:03:49 -04:00
724ade0af3 silence compiler warnings about bool vs int in AtC lib 2018-05-10 18:48:47 -04:00
40a8b1af79 fix stupid bug in AtC when using alloca() instead of VLAs 2018-05-10 17:42:10 -04:00
79d1d3458e revive lib/atc/Makefile.mpic++ 2018-05-10 15:44:36 -04:00
fccc16f42c tune OpenCL for generic architecture by default 2018-05-08 00:50:23 -04:00
e7e1827e57 remove variable length arrays in gpu lib 2018-05-08 00:48:53 -04:00
318dfd0613 correct indentation 2018-05-08 00:32:49 -04:00
f4d14c96e8 convert poems lib to use c++-style header includes 2018-05-08 00:29:56 -04:00
3394d18a2a convert gpu lib to use c++-style include files 2018-05-08 00:25:10 -04:00
ff6507e7b7 convert colvars lib to use c++ style header files 2018-05-08 00:17:57 -04:00
fff962646f convert awpmd header include to c++ style 2018-05-08 00:10:20 -04:00
f39a8d46d1 convert atc library header files to C++ style 2018-05-08 00:05:18 -04:00
1888b616c4 remove some extra semicolons 2018-05-07 18:04:25 -04:00
104dde27ed eliminate variable length arrays from AtC lib for C++ standard compliance 2018-05-07 17:36:34 -04:00
551ea9694d add VTK config for recent fedora versions 2018-05-07 07:23:29 -04:00
f4fbdea0b3 update .gitignore for lib/latte 2018-05-07 07:23:29 -04:00
88dca11b3c update colvars dependencies 2018-05-05 02:36:02 -04:00
460e8bd298 add return value to non-void function 2018-05-05 02:35:42 -04:00
0c005f5cb0 Small fixes to Colvars library
Primarily a list of small fixes, combined with cosmetic changes and cleanups
in several files.

6d0c917 2018-04-29 Fix missing deallocation of output stream object (reported by HanatoK) [Giacomo Fiorin]
c92d369 2018-04-17 Do not test for atom group size [Jérôme Hénin]
431e52a 2018-04-06 Allow scripted/custom colvars to be periodic [Jérôme Hénin]
81d391f 2018-04-05 Split colvarcomp constructor into POD constructor + init() function [Giacomo Fiorin]
9b85d5f 2018-03-13 Fix issue with out-of-order atom selections; clarify format for ref positions [Giacomo Fiorin]
0e0ed37 2018-03-07 Support triclinic unit cells in VMD, clean up PBC functions [Giacomo Fiorin]
eed97c9 2018-02-24 Obtain integer version number from version string [Giacomo Fiorin]
c17f3cd 2018-02-23 Write trajectory labels only when needed [Giacomo Fiorin]
2018-05-02 15:03:56 -04:00
430027465f Merge pull request #868 from junghans/latte
cmake: update latte to v1.1.1
2018-04-13 08:44:59 -06:00
8f1487fbc6 update lib/latte/Install.py to be consistent with CMake config 2018-04-11 11:20:39 -04:00
bc49ce611a restore python3 compatibility 2018-04-09 23:08:49 -04:00
af8e258ebb Revert to previous code without plug-in interface 2018-04-03 17:17:23 -05:00
3f3bab4e71 Create KIM_LAMMPS_PlugIn.h & related changes 2018-04-02 11:45:35 -05:00
f089d8d247 use correct installed kim lib when adding new models 2018-04-02 09:39:44 -05:00
25d2f4b1f6 Update pair_kim for v1.9.4 and versatile linking
Use dlopen instead of directly linking to kim-api
library.  This will allow for easier distribution
of LAMMPS with support for KIM Models.
2018-04-02 09:39:44 -05:00
39786b1740 Update Kokkos library to r2.6.00 2018-03-08 10:57:08 -07:00
812572ea97 update dependencies for colvars library 2018-03-07 10:57:56 -05:00
47e2ca6eb2 apply bugfix to reaxff taper function as described in issue #828 2018-03-07 09:52:14 -05:00
a1bdea1dd8 avoid division by zero for pair styles meam and meam/c 2018-03-05 14:03:10 -05:00
f3cf407a21 Collected fixes and updates to Colvars library
This commit includes several fixes to moving restraints; also added is support
for runtime integration of 2D and 3D PMFs from ABF.

Mostly changes to existing member functions, with few additions in classes not
directly accessible by LAMMPS.  Also removed are calls to std::pow(), replaced
by a copy of MathSpecial::powint().

Relevant commits in Colvars repository:

7307b5c 2017-12-14 Doc improvements [Giacomo Fiorin]
7f86f37 2017-12-14 Allow K-changing restraints computing accumulated work; fix staged-k TI estimator [Giacomo Fiorin]
7c1c175 2017-12-14 Fix 1D ABF trying to do pABF [Jérôme Hénin]
b94aa7e 2017-11-16 Unify PMF output for 1D, 2D and 3D in ABF [Jérôme Hénin]
771a88f 2017-11-15 Poisson integration for all BC in 2d and 3d [Jérôme Hénin]
6af4d60 2017-12-01 Print message when issuing cv delete in VMD [Giacomo Fiorin]
4413972 2017-11-30 Check for homogeneous colvar to set it periodic [Jérôme Hénin]
95fe4b2 2017-11-06 Allow abf_integrate to start in bin with 1 sample [Jérôme Hénin]
06eea27 2017-10-23 Shorten a few constructs by using the power function [Giacomo Fiorin]
3165dfb 2017-10-20 Move includes of colvarproxy.h from headers to files [Giacomo Fiorin]
32a867b 2017-10-20 Add optimized powint function from LAMMPS headers [Giacomo Fiorin]
3ad070a 2017-10-20 Remove some unused includes, isolate calls to std::pow() [Giacomo Fiorin]
0aaf540 2017-10-20 Replace all calls to std::pow() where the exponent is not an integer [Giacomo Fiorin]
2018-02-23 08:34:53 -05:00
776f588746 add support for UFM pair style support to OpenCL compilation makefile 2018-02-12 18:43:30 +01:00
4af14becb5 Merge pull request #710 from rpleite/add-pair-ufm
Add the UFM pair potential - (GPU/OPT/OMP)
2018-02-02 14:38:28 -07:00
1bd9e175e9 Merge pull request #749 from akohlmey/collected-bugfixes-and-updates
Collected bugfixes and updates for the next patch release
2018-01-08 09:20:18 -07:00
75f1a4f3f0 use filelink.o consistently, since filelink does not work with some compilers, e.g. nvcc 2018-01-04 20:43:53 -05:00
a2756db66b Update to Kokkos library v2.5.00 2017-12-15 16:42:06 -07:00
da83feb8ca Merge branch 'master' into kk_update 2017-12-15 16:36:21 -07:00
319508bd29 fix scoping ambiguity issue that confuses nvcc 2017-11-30 10:56:58 -05:00
7d07f062b6 Remove const from variable 2017-11-20 10:21:19 -07:00
f3ed148828 Fix for big endian machines 2017-11-20 10:18:53 -07:00
c4c59b909e Merge pull request #716 from akohlmey/collected-small-changes
Collected small changes and bugfixes for next patch
2017-11-13 09:00:26 -07:00
88474fc5c2 Remove Kokkos tpls directory 2017-11-06 13:48:26 -07:00
16b5315845 Update Kokkos to v2.04.11 2017-11-06 13:47:33 -07:00
b34000a5e1 make *_gpu_reinit() functions consistent in returning void. correct prototypes in src/GPU, too.
this supersedes and closes #719
2017-11-04 02:49:22 -04:00