c0a7cabcba
Added GPLv2 exception to link to kim-api in pair_kim.*
2018-07-18 22:15:23 -05:00
2eb8d779e8
Fixes a memory leak when using OpenCL
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The GPU package uses OpenCL events for measuring time. These have to be
released to free up memory. I removed the clReleaseEvent() calls in the
clear() method because in some cases they don't exist yet and I couldn't
find a way to check for a valid event (clRetainEvent didn't work). This
at least fixes the massive leak during simulations.
See issue #1006
2018-07-18 18:54:57 -04:00
a62b65096b
more error checks for Scafacos usage
2018-07-18 15:48:17 -06:00
b0c9fde1dd
more changes from Steve
2018-07-18 15:32:03 -06:00
1a959a5683
must add USER-SCAFACOS to PACKLIB variable in Makefile
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We need "make no-lib" to be correct for automated testing to work, since only known packages with libraries can be successfully compiled through jenkins and other tools. Those scripts usually do "make yes-all no-lib" and then "make yes-XXX" for selected packages where it is known how to build the required libs.
2018-07-18 13:26:45 -04:00
7d4de932b6
reinstate reference to fix wall/ees in lammps.book
2018-07-18 13:13:57 -04:00
eebd075a15
added scaling for different units (lj, metal, ...) and storage of atom-wise potentials (eatom / eatom_flag)
2018-07-18 11:05:54 -06:00
dfd40c1b70
more doc tweaks
2018-07-18 10:48:29 -06:00
f9c7fa973b
USER-DPD: propagate a minor performance bugfix throughout the DPDE code
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The fix_shardlow_kokkos.cpp code had already factored out a redundant
sqrt() calculation in the innermost loop of ssa_update_dpde(). This
changeset propagates an equivilent optimization to:
fix_shardlow.cpp
pair_dpd_fdt_energy.cpp
pair_dpd_fdt_energy_kokkos.cpp
The alpha_ij variable was really just an [itype][jtype] lookup parameter,
replacing a sqrt() and two multiplies per interacting particle pair
by a cached memory read. Even if there isn't much time savings, the
code is now consistent across the various versions.
2018-07-18 10:50:22 -05:00
843b96e8dd
more changes to new polygon/hedron docs and command names
2018-07-18 08:49:42 -06:00
de69e24551
Added replies to Steve's questions
2018-07-17 11:05:32 -05:00
d23788831c
Updated to the doc pages of body rounded/polygon and rounded/polyhedra and the pair style:
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+ added examples for special cases with disks and rods for 2d, and spheres and rods for 3d,
+ corrected the definition of the cutoff distance in pair style command
2018-07-17 10:54:05 -05:00
54e33bd72b
Merge branch 'master' of https://github.com/sergeylishchuk/lammps
2018-07-17 14:00:38 +01:00
dbd0d2180e
Merge https://github.com/lammps/lammps
2018-07-17 11:22:41 +01:00
203f82ed47
Merge pull request #20 from lammps/master
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rebase
2018-07-16 21:47:04 -05:00
62c8ba7824
pair_kim : private to protected and add virtual to all routines
2018-07-16 21:21:28 -05:00
e37e9cfa2f
Add virtual set_contributing() to pair_kim
2018-07-16 19:46:00 -05:00
fa73fab5df
patch 16Jul18
2018-07-16 18:12:15 -06:00
a3b6f38a42
Merge pull request #1003 from akohlmey/restart_extra_flags
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include support for 'extra/XXX/per/atom' info in restart files
2018-07-16 15:07:43 -06:00
5abbea3606
doc file changes/Qs added for body DEM particles
2018-07-16 14:52:18 -06:00
783839e985
add support for restarting extra/XXX/per/atom settings in binary restarts
2018-07-16 15:21:52 -04:00
cfa6e8717d
Updated doc pages for pair body rounded/polygon and rounded/polyhedron with equations
2018-07-16 12:45:23 -05:00
d4385ade15
more changes to ATM source and doc file
2018-07-16 11:22:22 -06:00
27dc7f3205
Added a tex file for the equations of pair rounded/polygon and rounded/polyhedron
2018-07-16 11:44:45 -05:00
c589029219
Merge pull request #1002 from rbberger/set_velocity_command
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Allow 'set' command to change atom velocities
2018-07-16 08:50:15 -06:00
140767be16
Merge pull request #1001 from stanmoore1/kk_bugfix
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Fix rare crash in Kokkos ReaxFF on GPUs
2018-07-16 08:49:30 -06:00
1c007ce7a1
Merge pull request #1000 from HaoZeke/fixDocs
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docs: Fix sneaky unicode character
2018-07-16 08:49:13 -06:00
6f1b6e7abd
Merge pull request #999 from junghans/cmake_doc
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cmake/README.md: fix GPU_ARCH options
2018-07-16 08:48:48 -06:00
5fc4aaef06
Merge pull request #940 from Pakketeretet2/port-enforce2d-kokkos
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Port enforce2d kokkos
2018-07-16 08:48:21 -06:00
406aaf011f
Improving global memory access pattern for firstflag and firstvalue in FixNeighHistoryKokkos.
2018-07-16 15:30:24 +01:00
f7d551eb54
Added a figure illustrating pair body rounded/polygon and rounded/polyhedron
2018-07-15 08:27:55 -05:00
aa3d3213c9
Update set command documentation
2018-07-13 23:06:42 -04:00
d00eaef070
Allow 'set' command to change atom velocities
2018-07-13 23:05:44 -04:00
e7f4e059cf
convert to KSspace style rather than fix
2018-07-13 16:46:06 -06:00
286a284c5a
Merge branch 'gran_mods' of github.com:dsbolin/lammps
2018-07-13 15:06:44 -06:00
eeaf907227
Resolved merge conflict.
2018-07-13 21:36:40 +01:00
b461967e91
Updated documentation and source
2018-07-13 20:45:06 +01:00
8447d8dd91
Updated doc pages for pair body rounded/polygon and rounded/polyhedra
2018-07-13 14:34:50 -05:00
bf5fbc92df
Updated documentation and source
2018-07-13 20:18:53 +01:00
6cfdcd1000
removed custom error message, information is added to error->one() call
2018-07-13 08:49:47 -06:00
cdf091f228
fixed an error in the scafacos example (added missing keyword tolerance)
2018-07-13 08:37:29 -06:00
d4f8940ff2
Update command doc page for Kokkos enforce2d
2018-07-13 07:40:06 -06:00
16381a52b1
Fix crash in ReaxFF on GPUs
2018-07-12 20:22:38 -06:00
85511a4db8
docs: Fix sneaky unicode character
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Fixes the `pdf` target of the `Makefile`.
2018-07-13 00:44:04 +05:30
c442166ded
Tidied up example directory for PLUMED
2018-07-12 16:22:40 +01:00
21f749243a
Required newton on for pair styles body rounded/polygon and rounded/polyhedron
2018-07-12 10:21:06 -05:00
4ac47ba037
cmake/README.md: fix GPU_ARCH options
2018-07-12 07:27:11 -06:00
6d9face1ec
Added documentation describing PLUMED package installation
2018-07-12 12:26:09 +01:00
6dfb74f23e
Merge pull request #997 from lammps/balance-bug-fix
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2 small bug fixes to load balancing
2018-07-11 16:13:22 -06:00
67e6afaab2
Update to KIM kim-api-v2.0.0-beta.1
2018-07-11 15:09:58 -07:00
