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
b2c75cc0b9
enable LAMMPS/VASP coupling to work w/out using VASP
2018-07-24 17:29:52 -06:00
a4dbac63d3
more updates to the new MESSAGE package
2018-07-24 17:22:15 -06:00
37a0a7b49b
fixed compilation error
2018-07-24 15:55:48 -06:00
8846f97868
explained differences between absolute and relative tolerance more
2018-07-24 15:46:28 -06:00
655bd10db6
doc changes to 2 files
2018-07-24 15:20:37 -06:00
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
1aa8307fa1
change CSlib files to BSD license
2018-07-24 12:04:23 -06:00
81abd8bc0a
extended scafacos documentation
2018-07-24 11:59:44 -06:00
ab1cc706cc
change syntax of standard C include files
2018-07-24 11:55:56 -06:00
2e93202519
Merge branch 'cslib' of github.com:lammps/lammps into cslib
2018-07-24 11:46:55 -06:00
c2c654c87b
CMake additions to new MESSAGE package
2018-07-24 11:44:15 -06:00
b08a2fcd3b
mended un-done changes from Git master
2018-07-24 11:36:12 -06:00
7702114e25
fix typo in pair_atm.txt
2018-07-24 13:11:58 -04:00
e37ee02eed
port nh fixes to USER-BOCS package
2018-07-24 11:19:00 -04:00
57ad197b7d
port nh fixes to KOKKOS
2018-07-24 10:48:06 -04:00
8495fb62f4
Add preliminary cmake support
2018-07-24 10:33:12 -04:00
eee0df45dd
Updated fix gcmc docs for tail correction note
2018-07-24 09:26:06 -04:00
ae2d43031b
added pressure output, to compare results with global virial (with internal PPPM)
2018-07-23 16:25:02 -06:00
1b7af5d93b
added the computation of the global virial by ScaFaCoS
2018-07-23 16:24:16 -06:00
a90e019ec7
updated ScaFaCoS examples, added open-boundary Hammersley distributed sphere and charged cloud near a charged wall examples
2018-07-23 16:13:15 -06:00
ef3fd1374a
added kspace_style for internal fmm tuning (for inhomogenous systems) and fixed the call to fcs_set_tolerance
2018-07-23 16:11:18 -06:00
2f55981224
new MESSAGE package for client/server/coupling
2018-07-23 15:58:33 -06:00
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
6ab93b52bc
Merge remote-tracking branch 'lammps/master' into kim-v2-update
2018-07-23 09:30:43 -05:00
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
0e0afdeb51
fixed typo and removed comment
2018-07-20 10:41:19 -06:00
5c934cdb6f
fixed examples to work with charged molecular restriction and new kspace call format
2018-07-20 10:40:29 -06:00
407708dcd2
reverted change to kspace call and using domain->boxlo for origin for now
2018-07-20 10:38:18 -06:00
fba165d6b2
changed the files according to remarks by Steve (compare to previous commit)
2018-07-19 11:46:56 -06:00
591e782415
Optimizing PairGranHookeHistoryKokkos to be less divergent.
2018-07-19 17:08:44 +01:00
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
