8765b14377
add EPYC to KOKKOS_ARCH_LIST
2020-03-01 13:45:06 +08:00
0db0d5408a
update instructions for in qmmm README to cover both build systems and include more details
2020-02-20 16:59:06 +01:00
8a52e5dbe7
fix logic error in generic Install.py script when a Makefile.lammps is missing
2020-02-19 18:10:32 +01:00
cc3a7c37cb
more lib compilation updates
2020-02-18 11:16:08 +01:00
36458a95b7
Updated
2020-02-18 10:59:51 +01:00
387a283157
more lib compilation updates
2020-02-18 10:55:13 +01:00
82b57bd3b8
Upfated Makefile.foo inside lib/qmmm
2020-02-18 10:47:04 +01:00
4cacc4701d
update plumed support to include version 2.6.0. Fix bug in API check
2020-02-13 16:03:58 +01:00
d024b3d340
Add shared memory optimization
2020-02-12 01:35:44 +03:00
9427fc50a5
Update Colvars library to version 2020-01-27
...
One new feature (arithmetic path variables) and several smaller enhancements
or bugfixes.
Fix error check when loading an old state file
https://github.com/Colvars/colvars/pull/317
Get default values for grid boundaries when available
https://github.com/Colvars/colvars/pull/310
Allow redefining existing index groups (warn when this happens)
https://github.com/Colvars/colvars/pull/302
Simplified replica communication syntax in metadynamics
https://github.com/Colvars/colvars/pull/301
Obtain the bias_energy for ABF biases
https://github.com/Colvars/colvars/pull/294
Fix reading path file with vector CVCs
https://github.com/Colvars/colvars/pull/288
Fix segfault at deleting CVBasedPath
https://github.com/Colvars/colvars/pull/286
Parrinello's (arithmetic) pathCV in CV space
https://github.com/Colvars/colvars/pull/274
Fix race condition when starting a bundle of walkers
https://github.com/Colvars/colvars/pull/279
2020-01-28 14:15:05 -05:00
43a9936241
Fix tagint usage
2020-01-20 03:38:58 +03:00
f69a17dd3a
Reduce unnecessary data exchanges
2020-01-19 02:05:16 +03:00
514271c984
recover compilation with -DLAMMPS_BIGBIG and fix whitespace and formatting issues
2020-01-08 17:57:54 -05:00
18a0cd3ead
Merge pull request #1817 from akohlmey/collected-small-fixes
...
Collected small bugfixes and updates
2020-01-08 17:16:34 -05:00
d3eed9dba4
Merge pull request #1752 from ndtrung81/gpu-mem-leak-init
...
Fixed bugs with kernel (re)compiling when the global device got clear and reinitialized
2020-01-08 16:17:13 -05:00
6e2c3b7ce9
Merge branch 'master' into collected-small-fixes
2020-01-08 16:14:19 -05:00
481c647889
Merge pull request #1776 from Vsevak/tip4p_gpu
...
GPU support for lj/cut/tip4p/long pair style
2020-01-08 15:35:39 -05:00
00dce6b198
Merge branch 'master' into gpu-mem-leak-init
2020-01-08 14:26:03 -05:00
e8a941a0b9
Remove unnecessary data transfer from tip4p/gpu pairstyle init
...
Such data transfer is performed at each timestep, so it does not belong to the initialization
2020-01-08 01:48:47 +03:00
66a473455e
silence warnings from generic OpenCL header files (as seen on Fedora 31)
2020-01-06 17:34:26 -05:00
337b0fd649
Fix 'sametag' transfer
2019-12-22 20:20:12 +03:00
4c3ec145f3
Corrected the wrong use of the stubs path in -rpath
2019-12-17 14:05:39 -06:00
7e8a04d985
More minor update to README
2019-12-12 09:57:49 -06:00
99ba15bf6a
Updated README and added -L$(CUDA_HOME)/lib64/stubs to the Makefile's
2019-12-11 16:29:42 -06:00
a3fca53e97
Separate the computation of newsite into another kernel
...
This eliminates the need for thread fence and makes the calculation stable on GTX1070 (CUDA and OpenCL) and TitanV
2019-12-07 15:54:20 +03:00
4a51e1660f
Add thread fence in kernel to fix Volta indeterminacy
2019-12-07 01:16:39 +03:00
a2f9fa8e78
Separate the computation of hneigh into another kernel
...
Simplify the main GPU kernel and add another kernel 'k_pair_reneigh'. It works good on GTX1070 (Pascal), but still there is a problem with non-deterministic results on Volta.
I reimplement BaseCharge::compute methods in the child class LJ_TIP4PLong to correctly embed a new kernel in the code.
Also commit includes some codestyle fixes.
2019-12-06 21:41:02 +03:00
66a076b819
Delete "float.h" from TIP4P GPU kernel for better OpenCL compatibility
...
According to Khronos OpenCL docs, "The C99 standard headers <...>, float.h, <...> are not available and cannot be included by a program"
2019-11-27 19:49:12 +03:00
4febc7f794
Add copyright and fix style
2019-11-18 02:01:32 +03:00
ca8d1ac2ff
Simplify tip4p GPU memory resize using 'resize_ib'
2019-11-18 02:01:32 +03:00
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
