ac897ea645
LATTE package doc update and some small code changes
2017-09-19 16:27:25 -06:00
19f1f3a3e0
correct USER-INTEL installer script for verlet_lrt_intel files
2017-09-19 11:48:27 -04:00
be96486d66
compile all objects in the GPU library with -fPIC for building shared object
2017-09-19 11:24:48 -04:00
48dd824b26
ignore generated header files with OpenCL kernels
2017-09-19 11:24:38 -04:00
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
aad8cd10ff
allow fix viscous to be used with dynamic groups
2017-09-18 18:08:57 -04:00
1ac90815f3
fix external only needs to collect virial in case it is requested
2017-09-17 23:59:34 -04:00
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
66130f5557
whether virial contributions from fixes are included depend on thermo_virial, not virial_flag.
2017-09-17 20:50:22 -04:00
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
a500048c9c
remove bogus version of temper/npt command
2017-09-17 19:25:22 -04:00
b4ecad7fbf
remove another couple of purge items from long ago
2017-09-17 19:22:43 -04:00
b5894e2190
automatically call 'make purge' before calling 'make package-update' or 'make package-overwrite'
2017-09-17 19:19:45 -04:00
6f1935ea40
correct embarrassing typo
...
this always happens after too much exposure to fortran codes. :-(
2017-09-15 21:58:47 -04:00
02665e45a4
fix doc in lib/latte/Makefile.lammps.*
2017-09-15 17:52:14 -06:00
cc2a53a8da
Merge branch 'exaalt' of gitlab.com:exaalt/lammps into latte
2017-09-15 17:43:48 -06:00
d614d56c34
Merge branch 'exaalt' of gitlab.com:exaalt/lammps into exaalt
2017-09-15 17:41:02 -06:00
39daf3c6f6
added fix_latte.txt
2017-09-15 17:40:34 -06:00
17aeccf19f
Merge remote-tracking branch 'origin/master' into latte
2017-09-15 16:18:13 -06:00
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
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
5f6937dadd
Merge pull request #653 from jdevemy/master
...
Bugfix for the limit keyword
2017-09-15 15:21:53 -06:00
3b39694f23
Merge pull request #628 from lammps/cmake_improvements
...
CMake improvements
2017-09-15 15:19:46 -06:00
99e5dc7104
add support for fix_modify virial yes to fix smd
2017-09-15 01:21:16 -04:00
ccb67d8dc5
correct cut-n-paste errors in the documentation of fix_modify virial
2017-09-15 01:20:56 -04:00
2cd7cbd964
correct cut-n-paste error, add docs
2017-09-15 00:54:19 -04:00
8776b81033
add virial support to fix addforce
2017-09-15 00:46:18 -04:00
f1fce64ff9
Fix small typo to calculation of accumulated work in Colvars
2017-09-14 12:58:00 -04:00
da7776f818
Bugfix for the limit keyword
2017-09-14 11:00:55 +02:00
66f59f9ec0
FindLATTE.cmake: fixed a typo
2017-09-13 15:51:03 -06:00
d84825fd7f
remove useless files
2017-09-13 14:37:24 -06:00
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
0cb3a3821f
Merge pull request #644 from akohlmey/collected-small-fixes
...
Collected small fixes for next patch
2017-09-12 10:31:51 -06:00
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
e196a2b9e5
import changes to various fixes by aidan to include virial contributions
2017-09-11 22:24:06 -04:00
cb19ef547e
update src/.gitignore
2017-09-11 22:00:58 -04:00
95d8492853
the original fix qeq went away over 7 years ago, we don't need to purge it
2017-09-11 21:59:22 -04:00
b3547a9eca
add infrastructure for enabling fixes to contribute to the virial by aidan
2017-09-11 11:09:59 -04:00
84b84c10db
Use OpenCL 2.x API in GPU package when supported
2017-09-09 19:53:56 -04:00
0be7f46750
cmake: added USER-MESO
2017-09-09 08:25:57 -06:00
4738fedca3
Merge remote-tracking branch 'origin/master' into cmake_improvements
2017-09-09 08:22:30 -06:00
1601433ca1
cmake: fix lib suffix
2017-09-09 07:05:51 -06:00
3fdb6f10fa
cmake: OpenCL is always found if required
2017-09-09 06:51:24 -06:00
ff18cff46b
Merge branch 'cmake_pkg_libs' into cmake_improvements
2017-09-08 23:34:59 -04:00
8a06a7bc6b
Add OpenCL support to CMake build
2017-09-08 22:20:47 -04:00
bf9f084d72
update rigid fix styles in USER-OMP for changes in RIGID package
2017-09-08 14:09:44 -04:00
b861ea342e
cmake: fix LATTE linkage
2017-09-08 11:54:32 -06:00
fce633aa5f
cmake: tweaks for EXAALT superbuild, add latte_fix
2017-09-08 11:33:49 -06:00
2f6be88c4a
Merge remote-tracking branch 'origin/master' into exaalt
2017-09-08 07:04:12 -06:00
7b1542a0ba
merging stable and exaalt branches into exaaltstable
2017-09-07 16:31:50 -06:00
