795a872bf3
Merge pull request #1847 from pdebuyl/fix-active
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Add fix propel/self
2020-01-20 16:57:04 -05:00
41cfb91d7d
Reformat README and mention about the timeout option
2020-01-20 15:55:31 -05:00
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
95d3b9e708
Change BPFile to BP4 in adios config so that streaming through files is enabled
2020-01-20 14:35:51 -05:00
8ed271f16f
change mode of propel/self to quat instead of quaternion
2020-01-20 17:41:20 +01:00
50062d6a44
Added rerun example for ADIOS dump/read_dump to examples/USER/adios/rerun.
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Moved the balance example under examples/USER/adios/balance
2020-01-20 11:23:18 -05:00
fdd330256c
update adios example input file to show more read_dump options
2020-01-20 09:23:35 -05:00
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
af1e797271
fix mass and nve/asphere
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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
5e740c9cc5
documentation and examples cleanup for fix propel/self
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- 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
d739e017ad
tweak examples to be shorter/faster
2020-01-19 12:22:22 -05:00
4c8a857960
Merge branch 'master' into fix-active-rebase-5
2020-01-17 22:11:55 +01:00
f1c79fb914
Merge pull request #1096 from ProfessorMiller/master
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Changes to the NH fix enabling Cauchy stress control (Cauhchystat) du…
2020-01-15 17:35:03 -05:00
cb20d73a82
consistent name for pot file, symbolic link in examples
2020-01-15 20:45:13 +00:00
48cdd6c2fb
refactor mesocnt example to be better suited for testing and add logs
2020-01-15 14:23:19 -05:00
2f1e3d8490
Merge branch 'master' into ph-cntmeso
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# Conflicts:
# doc/src/pairs.txt
2020-01-15 11:45:14 -05:00
331fff0613
moved files to USER-MISC, added README entry, added examples
2020-01-15 12:07:26 +00:00
ebdc4b1ce3
rework npt/cauchy example to use bundled potential, run shorter and move to proper folder
2020-01-12 14:46:55 -05:00
107c5bbced
Merge branch 'master' into cauchystat and resolve conflicts
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# 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
60c0270375
Added option to impose fix propel/self only to specific types
2020-01-10 11:32:03 +01:00
6240a7e278
Fixed example 3d_quaternion
2020-01-10 11:32:00 +01:00
f7bbc81d9b
Added angular momentum thermostatting to 3d quaternion example.
2020-01-10 11:32:00 +01:00
3144b91fb3
Some code clean-up, added safety check in post_force_velocity.
2020-01-10 11:31:58 +01:00
074dfd8651
Commit before merging latest changes in master.
2020-01-10 11:31:57 +01:00
3d813fec6b
Slightly modified example.
2020-01-10 11:31:19 +01:00
c93ca5b4a4
Added a fix to add active force to particles.
2020-01-10 11:31:16 +01:00
f4491011d0
Modified README
2019-11-15 18:54:37 +00:00
f96520ffc6
Added unique base pairing
2019-11-15 17:49:17 +00:00
1df3a71734
Updated documentation
2019-11-15 15:35:19 +00:00
84165da4e7
Deleted old log files
2019-10-17 19:34:04 +01:00
5652154b3c
Added log files
2019-10-17 18:37:55 +01:00
b29a962032
Corrected r_stk_high coefficient
2019-10-17 16:16:28 +01:00
8c4798b692
added dynamical matrix python script
2019-09-26 12:39:55 -07:00
ed6dd1a632
Merge pull request #1666 from tanmoy7989/local_density
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added LD potential and wrote html-style doc
2019-09-19 11:45:46 -04:00
d4d5f241eb
use improper style fourier instead of non-existing style opls
2019-09-17 14:48:58 -04:00
8c113f5fdb
added LD potential and wrote html-style doc
2019-09-09 01:51:04 -07:00
6b1df07298
compute HMA style name should be lowercase
2019-08-20 19:24:22 -04:00
9a849a4d4f
Merge branch 'master' into master
2019-08-19 15:55:39 -06:00
5fd323fe32
simplify example folder for ilp/graphene/hbn potential
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- flatten directory structure
- remove CPU time and reduce excess precision from output
- delete redundant and unused files
- regenerate reference outputs
2019-08-01 14:24:47 -04:00
fa6a990536
reduce output precision to default and don't output per-step cpu time
2019-08-01 13:31:52 -04:00
76bac4cedc
Fix communication bug of ILP
2019-08-01 16:39:42 +03:00
8f5cd8661f
Fix communication bug of ILP
2019-08-01 16:38:19 +03:00
602b4a47c0
Fix failing regression test
2019-07-30 10:37:27 -06:00
88523fdd6e
Merge pull request #1529 from rupertnash/compute_momentum
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add compute momentum command
2019-07-29 22:51:29 -04:00
7043b9f620
Merge pull request #1548 from jrgissing/bond/react-clarify-how-stabilization-works
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Bond/react clarify how stabilization works
2019-07-29 19:55:24 -04:00
243ce8dbfc
Merge branch 'master' into compute_momentum
2019-07-22 09:48:08 +01:00
c2643a519e
Clarified explanation of new example3
2019-07-19 13:29:39 +01:00
57fd9723a5
Added comment on new duplex3
2019-07-19 12:30:01 +01:00
7bf9757755
Updated input and log files, amended comment in data files
2019-07-19 11:57:58 +01:00
32728375b9
add test script for compute momentum
2019-07-01 13:39:32 +01:00
