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
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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
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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
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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
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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
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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
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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
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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)
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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
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Update Colvars to version 2019-08-01
2019-08-02 10:43:13 -04:00
52e2db44a1
Update Colvars to version 2019-08-01
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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
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# 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
