1d9ad55796
changes to Errors and Python doc pages
2018-07-25 14:10:00 -06:00
dff8977156
Merge pull request #1016 from lammps/doc-reorg-examples-modify
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doc changes for Examples and Modify sections
2018-07-25 11:44:54 -06:00
592804d56f
Fix header level of Tools.txt
2018-07-25 11:53:31 -04:00
ee394b0ed1
Fixup header levels
2018-07-25 11:53:17 -04:00
030f1c0127
Update lammps.book
2018-07-25 11:48:57 -04:00
22c9258b8e
doc changes for Examples and Modify sections
2018-07-25 09:27:13 -06:00
0fc789bae5
Merge pull request #1015 from akohlmey/allow-commands-after-exception
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Re-allow commands after an exception was caught inside a run.
2018-07-25 08:43:02 -06:00
8d49d1a8c5
Merge pull request #1010 from lammps/latte-checksum
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new checksum for LATTE download
2018-07-25 08:42:35 -06:00
c31d7c6f45
Merge pull request #1009 from ndtrung81/gpu-maint
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Fixed bugs to the tersoff gpu styles for OpenCL builds and some maintenance
2018-07-25 08:42:04 -06:00
45532b7106
Merge pull request #996 from marshallmcdonnell/fix_tail_in_gcmc
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Fixes #995 : Added tail correction to fix gcmc
2018-07-25 08:41:37 -06:00
bf83e55cfa
Merge pull request #1014 from lammps/doc-reorg2
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Doc Reorganization - Tools Section
2018-07-25 08:37:38 -06:00
80d85841af
one more tweak on a link
2018-07-25 08:15:25 -06:00
7ac3f08eec
Fix typo
2018-07-25 09:39:18 -04:00
678df2498a
Updated lammps.book
2018-07-25 09:32:02 -04:00
c3661272f1
re-allow commands after an exception was caught inside a run.
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after an exception "all bets are off",
i.e. the user should be allowed to do anything to recover.
through setting Update::whichflag to 0, the guard against running commands during a run is removed.
2018-07-24 19:55:39 -04:00
8385f5666b
link changes for new Tools.html
2018-07-24 14:43:48 -06:00
d83d05088f
remove replaced file
2018-07-24 14:33:27 -06:00
da1be29278
2nd try at incremental doc page reorg, Section_tools
2018-07-24 14:31:55 -06:00
eee0df45dd
Updated fix gcmc docs for tail correction note
2018-07-24 09:26:06 -04:00
923ae041dc
(temporary) workaround for memory leaks with OpenCL and MPI for upcoming stable release
2018-07-23 15:52:42 -04:00
2ac3953e17
update src/Purge.list to cleanly remove obsolete files
2018-07-23 12:37:05 -04:00
35ffa0a214
update MD5SUM entry in CMake build system
2018-07-23 12:36:29 -04:00
40dcfa44c9
new checksum for LATTE download
2018-07-23 08:35:40 -06:00
644888d03c
Fixed bugs with time_q and time_quat not calling start() and stop() when _charge and/or _rot in Atom are true for OpenCL builds
2018-07-22 15:12:45 -05:00
b612c7ee75
Fixed a copy-paste bug in lal_neighbor.cpp for neigh no
2018-07-22 13:15:01 -05:00
d71e037c23
Renamed dev_acc to dev_ilist for better description and updated the 3-body styles accordingly; also fixed bugs with accessing dev_packed from the three_end kernel of tersoff/mod and tersoff/zbl gpu styles for OpenCL builds
2018-07-22 11:27:14 -05:00
94da4be922
Fixed bugs for tersoff gpu styles for OpenCL builds
2018-07-21 13:50:10 -05:00
01c27194d4
Fixes for lal_neighbor.cpp for get_host() and for time_kernel
2018-07-21 00:18:30 -05:00
223de57401
Added set_platform_accelerator() for nvd_device.h for OpenCL compatibility
2018-07-21 00:14:31 -05:00
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
