b08a2fcd3b
mended un-done changes from Git master
2018-07-24 11:36:12 -06:00
2f55981224
new MESSAGE package for client/server/coupling
2018-07-23 15:58:33 -06:00
5c21d2aff9
Merge pull request #962 from ndtrung81/body-dem
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Discrete element models for the BODY package
2018-07-20 14:37:41 -06:00
884e72a4ba
Merge pull request #1008 from akohlmey/support-platform-select
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OpenCL related fixes and improvements to the GPU package
2018-07-20 14:32:49 -06:00
2732b8b647
Merge pull request #1007 from rbberger/fix_memleak_in_gpu_package
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Fixes a memory leak when using OpenCL
2018-07-20 14:27:16 -06:00
de8176b4fc
various minor OpenCL related fixes and improvements to the GPU package
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- document previously undocumented OpenCL tune settings
- implement OpenCL platform selection through prefixing the device type with the platform id separated by a colon
- allow passing custom tune parameters though postfixing the device type with the 13 tuneable parameters separated by commas
- remove an extra clear() that would delete device properties structs an cause LAMMPS to output garbage strings
2018-07-20 14:41:54 -04:00
36081f9ffd
Merge pull request #1005 from timattox/USER-DPD_alpha
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USER-DPD: propagate a minor performance bugfix throughout the DPDE code
2018-07-19 09:07:21 -06:00
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
7d4de932b6
reinstate reference to fix wall/ees in lammps.book
2018-07-18 13:13:57 -04:00
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
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
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
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
8447d8dd91
Updated doc pages for pair body rounded/polygon and rounded/polyhedra
2018-07-13 14:34:50 -05:00
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
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
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
b31f0245d0
2 small bug fixes to load balancing
2018-07-11 15:55:16 -06:00
f288331874
Merge pull request #993 from lammps/doc-plus-makefile
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better rRESPA doc page, also a new Makefile.theta
2018-07-11 12:53:31 -06:00
71f6991233
Small tweaks to fix_enforce2d_kokkos
2018-07-11 12:39:04 -06:00
5d13321425
Standardize suffix paragraph in fix_enforce2d.txt
2018-07-11 12:15:50 -06:00
acdc240cdd
better rRESPA doc page, also a new Makefile.theta
2018-07-11 08:42:28 -06:00
69baaaec16
Merge pull request #991 from akohlmey/collected-small-updates
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Collected small updates for the next patch release
2018-07-11 07:50:31 -06:00
1f1447c3ac
need to update exclusions with the new atom IDs in case of molecular systems
2018-07-11 07:22:47 -04:00
c3a32dde12
Updated doc/body.txt for body rounded/polygon and rounded/polyhedron
2018-07-11 00:21:49 -05:00
5124c9e993
Fixed bugs in body rounded/polydedra for correct size_border
2018-07-10 16:53:26 -05:00
1ed25d195b
convert c-style includes for c-library calls to c++-style
2018-07-10 09:48:49 -04:00
792b182cb0
whitespace cleanup
2018-07-10 09:46:08 -04:00
ade9b7bfc3
Commit2 JT 070918
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- modified the citeme reference (replaced by the JCP one)
- same modification in doc and src/SPIN
2018-07-10 09:44:14 -04:00
9d5dc561ca
Commit1 JT 070918
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- created README in examples/SPIN
- modified doc/src/set.txt to define 'spin' and 'spin/random' keywords
2018-07-10 09:44:14 -04:00
199c96f985
update and clarify the choice of atom ids for angle style dipole (which is not really an angle potential)
2018-07-10 09:22:41 -04:00
ad4f61a5ce
update fatbin makefile for libgpu.a to latest additions
2018-07-10 09:07:54 -04:00
