9e1db61b41
Merge branch 'master' into pair-style-nnp
2021-05-25 16:44:55 -04:00
fdfa761f45
update mesont fortran library sources
2021-05-24 15:53:44 -04:00
63ecb77303
fix some more URLs
2021-05-24 15:38:27 -04:00
7dee0b0633
Merge branch 'gpu-updates' into eam-gpu
2021-05-24 00:24:04 -04:00
0e1fa44b9d
fix compilation error on latest intel OpenCL compiler due to missing tagint definition
2021-05-22 13:16:31 -04:00
e01502d349
Finished build doc pages
2021-05-21 18:18:46 +02:00
fe93603d15
Merge branch 'eam-gpu' of https://github.com/ndtrung81/lammps into eam-gpu
2021-05-19 10:59:47 -05:00
8af6e58a7f
Fixed a bug with the eam kernel for screening out pairs that are excluded by the pair style (when eam is a sub-style in pair hybrid)
2021-05-19 10:56:51 -05:00
5dbf9f754e
Merge branch 'master' into eam-gpu
2021-05-18 14:19:39 -04:00
31a55f1f76
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-05-16 22:54:29 +02:00
7c0d632dfb
Fix bug in MDI checksums
2021-05-13 12:08:58 -04:00
74db24110f
Fix bug when using mdi_engine command in parallel
2021-05-12 18:31:10 -04:00
b21479e20a
Added initial MolSSI Driver interface
2021-05-12 18:31:10 -04:00
058d56cf5c
Merge pull request #2733 from stanmoore1/kk_update_3.4.0
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Update Kokkos library in LAMMPS to v3.4.0
2021-05-12 17:00:44 -04:00
dfb15e76c3
Merge branch 'master' of https://github.com/lammps/lammps into kk_update_3.4.0
2021-05-12 08:14:03 -06:00
5591b0f33d
Merge branch 'master' into smooth-gpu
2021-05-11 23:59:14 -04:00
2013c478ed
Traditional make process auto-download works
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Implemented via Install.py script
2021-05-12 00:06:31 +02:00
442a829b1e
changed author
2021-05-12 00:40:38 +03:00
5865ced9c7
minor change
2021-05-12 00:25:51 +03:00
d3186b74f7
updated
2021-05-12 00:14:27 +03:00
5b8763c471
Merge branch 'lammps:master' into smooth-gpu
2021-05-11 22:22:33 +03:00
85acf0b067
Remove unused imports
2021-05-10 18:42:27 -04:00
a687868c69
finalize available GPU hardware introspection functions
2021-05-10 16:34:27 -04:00
fbdcfb2f72
preliminary interface to detect whether a viable GPU is present
2021-05-10 09:16:51 -04:00
299ad3b37d
work around bogus device overhead info in OpenCL
2021-05-08 23:43:15 -04:00
b3083f1982
Fixed issue with accessing type2frho array in eam energy kernels
2021-05-07 13:43:58 -04:00
efd6f7b2d0
Fixed issue with accessing type2frho array in eam energy kernels
2021-05-04 23:12:55 -05:00
7c3a7cb2e4
Merge branch 'master' into eam-gpu
2021-05-04 23:05:29 -05:00
b4a70880d9
Merge pull request #2745 from rbberger/gpu_updates
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Updates to the GPU package
2021-04-30 19:32:44 -04:00
6029445ab5
Fix tagint datatype with LAMMPS_BIGBIG in OpenCL
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The previous version was trying to use 16 byte integers.
2021-04-30 12:01:56 -04:00
375f8e7054
support loading OpenCL functions up to the OpenCL 3.0 standard
2021-04-30 09:28:01 -04:00
8dfcdc4b3c
Revert "activate workaround for problems with new GPU code neighbor lists"
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This reverts commit a28d9a6e69
2021-04-29 19:24:28 -04:00
f61b02eebf
Untested Install.py for traditional make process
2021-04-29 23:40:53 +02:00
692da3bf88
Update Kokkos library in LAMMPS to v3.4.0
2021-04-26 16:28:19 -06:00
95285f9365
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-04-26 23:52:59 +02:00
7e7a448a08
remove the old versions of the utility function and use the new
2021-04-24 21:33:36 -04:00
24314b2316
Formatting
2021-04-23 16:36:01 -04:00
8ba1b59d8d
Correct fprintf statement in debug code
2021-04-23 16:34:12 -04:00
0632922a9b
Explicitly check for subgroup support instead of CL version
2021-04-22 12:54:13 -04:00
0f1f49afa7
Add more output to ocl_get_devices
2021-04-22 12:52:30 -04:00
d405f2ec4b
Update defines to use old neighbor code for CUDA >= 11.2
2021-04-22 09:16:37 -04:00
56be6d8ec2
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-04-20 23:20:14 +02:00
bb7931c989
Fixing bugs in slow (non-shared memory) variant of lj/charmm/coul/charmm/gpu
2021-04-18 09:35:54 -07:00
3d5897c926
Fixes issue from Feb 2021 GPU package update for tersoff styles using multiple types.
2021-04-18 01:40:33 -07:00
18e5e42ce3
minor change
2021-04-18 04:30:59 +03:00
a91e904f34
minor changes
2021-04-17 14:56:16 +03:00
7a97331e51
add support for Plumed2 version 2.5.7, 2.6.3, 2.7.1
2021-04-16 12:38:00 -04:00
7b45b691f4
pair_pace.cpp: check that units are "metal"
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update ace-evaluator (download link + md5sum in cmake and make build systems): accept multilines comment at the beginning of potential.ace file
add first comment line for potentials/Cu-PBE-core-rep.ace
2021-04-09 13:31:40 +02:00
22a337b393
Updated READMEs in lib/pace and src/USER-PACE
2021-04-08 13:00:20 -06:00
d1fd2f74d1
update PACELIB_URL (tackling some PGI warnings): v.2021.2.3.upd2
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update lib/pace/Makefile: -O3 optimization
2021-04-08 16:06:05 +02:00
