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1295 Commits

Author SHA1 Message Date
Axel Kohlmeyer 4cacc4701d
update plumed support to include version 2.6.0. Fix bug in API check 2020-02-13 16:03:58 +01:00
Axel Kohlmeyer 21a80e9b50
fix typo 2020-01-31 15:57:52 -05:00
Axel Kohlmeyer 8fd2ab78f1
Merge branch 'master' into nwchem 
# Conflicts:
#	doc/src/Howto_client_server.rst
#	doc/src/server_md.txt
 2020-01-31 15:56:25 -05:00
jboschen bc3807aa4b Fix sign of forces in AO mode, update h2o examples 2020-01-31 00:42:00 -06:00
Axel Kohlmeyer f872d374a0
Merge branch 'adaptglok' of github.com:jguenole/lammps into adaptglok 2020-01-30 17:00:10 -05:00
Julien Guénolé 60b9627657 one missing example 2020-01-29 17:48:58 +01:00
Axel Kohlmeyer c855bbb6bf
Merge branch 'master' into adaptglok 2020-01-29 11:42:25 -05:00
Julien Guénolé 6bd23f4909 New example folder for fire 2020-01-29 17:31:20 +01:00
Axel Kohlmeyer 795a872bf3
Merge pull request #1847 from pdebuyl/fix-active 
Add fix propel/self
 2020-01-20 16:57:04 -05:00
Podhorszki Norbert 41cfb91d7d Reformat README and mention about the timeout option 2020-01-20 15:55:31 -05:00
Podhorszki Norbert 44a814ec1d Added 'timeout <value>' option to the adios reader, so that a rerun can concurrently run with the first simulation 2020-01-20 15:52:21 -05:00
Podhorszki Norbert 95d3b9e708 Change BPFile to BP4 in adios config so that streaming through files is enabled 2020-01-20 14:35:51 -05:00
Pierre de Buyl 8ed271f16f change mode of propel/self to quat instead of quaternion 2020-01-20 17:41:20 +01:00
Podhorszki Norbert 50062d6a44 Added rerun example for ADIOS dump/read_dump to examples/USER/adios/rerun. 
Moved the balance example under examples/USER/adios/balance
 2020-01-20 11:23:18 -05:00
Podhorszki Norbert fdd330256c update adios example input file to show more read_dump options 2020-01-20 09:23:35 -05:00
Podhorszki N 580909fd47 Implement read_dump with format 'adios'. It modifies read_dump.cpp to support reading from one dataset by all processes. 2020-01-20 09:20:42 -05:00
Pierre de Buyl af1e797271 fix mass and nve/asphere 
1. Set mass to 1. The radius is 1/2, so the density must be
   1/(4/3 pi 1/2^3)
2. Use nve/asphere instead of nve. Else, the particle's orientation are
   not integrated.
 2020-01-20 12:48:26 +01:00
Axel Kohlmeyer 5e740c9cc5
documentation and examples cleanup for fix propel/self 
- rename example folder
- remove .txt format docs
- remove obsolete fix active sources
- update readme in src/USER-MISC
- replace non-ASCII characters and fix spelling issues
 2020-01-19 13:29:52 -05:00
Axel Kohlmeyer d739e017ad
tweak examples to be shorter/faster 2020-01-19 12:22:22 -05:00
Pierre de Buyl 4c8a857960 Merge branch 'master' into fix-active-rebase-5 2020-01-17 22:11:55 +01:00
Axel Kohlmeyer f1c79fb914
Merge pull request #1096 from ProfessorMiller/master 
Changes to the NH fix enabling Cauchy stress control (Cauhchystat) du…
 2020-01-15 17:35:03 -05:00
Philipp Kloza cb20d73a82 consistent name for pot file, symbolic link in examples 2020-01-15 20:45:13 +00:00
Axel Kohlmeyer 48cdd6c2fb
refactor mesocnt example to be better suited for testing and add logs 2020-01-15 14:23:19 -05:00
Axel Kohlmeyer 2f1e3d8490
Merge branch 'master' into ph-cntmeso 
# Conflicts:
#	doc/src/pairs.txt
 2020-01-15 11:45:14 -05:00
cdt1802 331fff0613 moved files to USER-MISC, added README entry, added examples 2020-01-15 12:07:26 +00:00
Steve Plimpton ceeae57172 enhanced stochastic wall example 2020-01-14 13:20:35 -07:00
Axel Kohlmeyer b9c6e0f700
Merge pull request #1691 from toquydong/stochasticwall 
Implementation of statistical gas wall boundary conditions
 2020-01-14 14:11:16 -05:00
Steve Plimpton 531946a35f updated hyper examples 2020-01-14 11:14:48 -07:00
To Quy-Dong 00ffa5cc10
Create in.shearflow 2020-01-14 18:58:38 +01:00
Steve Plimpton 99dc283f82 Merge branch 'master' into message-iterate 2020-01-13 09:30:51 -07:00
Axel Kohlmeyer ebdc4b1ce3
rework npt/cauchy example to use bundled potential, run shorter and move to proper folder 2020-01-12 14:46:55 -05:00
Axel Kohlmeyer 107c5bbced
Merge branch 'master' into cauchystat and resolve conflicts 
# Conflicts:
#	cmake/CMakeLists.txt
#	doc/src/Commands_fix.txt
#	doc/src/Packages_details.txt
#	doc/src/Packages_user.txt
#	doc/src/fix_nh.txt
#	doc/src/fixes.txt
#	doc/src/lammps.book
#	src/Makefile
 2020-01-12 13:58:41 -05:00
Axel Kohlmeyer 587fc9d962
Merge pull request #1828 from lammps/post-patch-tweaks 
minor omissions in recent patch release
 2020-01-11 21:00:09 -05:00
Axel Kohlmeyer 67b9fd10cc
rename output files to correctly match the used version 2020-01-11 16:12:58 -05:00
Steve Plimpton d5192c1043 added an example for recalculating the RDF at a longer cutoff via rerun 2020-01-10 14:37:45 -07:00
Steve Plimpton 6e3559a6e7 added rerun example dir 2020-01-10 14:09:38 -07:00
Stefan Paquay 60c0270375 Added option to impose fix propel/self only to specific types 2020-01-10 11:32:03 +01:00
Stefan Paquay 6240a7e278 Fixed example 3d_quaternion 2020-01-10 11:32:00 +01:00
Stefan Paquay f7bbc81d9b Added angular momentum thermostatting to 3d quaternion example. 2020-01-10 11:32:00 +01:00
Stefan Paquay 3144b91fb3 Some code clean-up, added safety check in post_force_velocity. 2020-01-10 11:31:58 +01:00
Stefan Paquay 074dfd8651 Commit before merging latest changes in master. 2020-01-10 11:31:57 +01:00
Stefan Paquay 3d813fec6b Slightly modified example. 2020-01-10 11:31:19 +01:00
Stefan Paquay c93ca5b4a4 Added a fix to add active force to particles. 2020-01-10 11:31:16 +01:00
Steve Plimpton 664227ff11 one more tweak 2020-01-09 17:41:02 -07:00
Steve Plimpton d1222bd3c0 minor omissions in recent patch release 2020-01-09 17:38:50 -07:00
Axel Kohlmeyer 481c647889
Merge pull request #1776 from Vsevak/tip4p_gpu 
GPU support for lj/cut/tip4p/long pair style
 2020-01-08 15:35:39 -05:00
Axel Kohlmeyer c5768acbbc
Merge pull request #1801 from lammps/rigid-gravity 
enable fix rigid commands to add gravity to COM of rigid bodies
 2020-01-08 14:47:03 -05:00
Dan S. Bolintineanu 7bc8c8e9d8 Minor tweaks to in.rigid.gravity example 2020-01-06 21:26:34 -07:00
Dan S. Bolintineanu 6aa4f4caf6 Added example script and input data file showing benefits of new fix gravity and fix rigid options 2020-01-06 21:18:00 -07:00
Vsevak 081839b449 Fix the example according to the convention 2019-12-19 16:44:32 +03:00