9959997376
change attribution
2020-01-20 09:20:42 -05:00
0da85cb2fc
update README for USER-ADIOS
2020-01-20 09:20:42 -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
0bed348073
fix typo
2020-01-20 07:17:39 -05:00
019e269ed9
silence compiler warning
2020-01-20 07:12:22 -05:00
3ff49dfd59
avoid segfault when using per-particle masses
2020-01-20 07:12:12 -05:00
c19085dc08
silence compiler warning
2020-01-20 07:06:49 -05:00
926096dc66
silence compiler warning
2020-01-20 07:06:00 -05:00
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
43c184983e
Fix lj/cut/tip4p/long/gpu name in docs
2020-01-20 03:39:16 +03:00
43a9936241
Fix tagint usage
2020-01-20 03:38:58 +03:00
d1f3f659ac
Fix GPU package install script to resolve file dependency
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'pair_lj_cut_tip4p_long_gpu' depends on 'pair_lj_cut_tip4p_long' from KSPACE package
2020-01-20 00:03:04 +03:00
074e18d9cb
fix one more whitespace issue
2020-01-19 13:34:21 -05:00
0471d211a2
remove dead code and silence compiler warnings
2020-01-19 13:33:16 -05:00
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
f4d9715cc7
make code follow LAMMPS conventions more closely and do some cleanups
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- remove tabs and trailing whitespace
- remove references to atom style body, since code only works with ellipsoid
- adjust function names and tests for requirements to be more obvious and work correctly in parallel
- remove rather specific debug code
- remove non-essential c++11 features
- refactor, correct, and simplify parsing of types keyword arguments
2020-01-19 13:07:54 -05:00
d739e017ad
tweak examples to be shorter/faster
2020-01-19 12:22:22 -05:00
f69a17dd3a
Reduce unnecessary data exchanges
2020-01-19 02:05:16 +03:00
b50f35edb7
Updated Snap to work with ChemSnap
2020-01-17 19:11:36 -07:00
4c8a857960
Merge branch 'master' into fix-active-rebase-5
2020-01-17 22:11:55 +01:00
998b60eabc
restore accidentally renamed keyword
2020-01-17 12:17:47 -05:00
33c846cd5e
guard converting thermo output from other output to the screen and do not crash
...
fixes #1844
2020-01-17 09:48:07 -05:00
a53202bad2
removing the time estimate code for create_atoms completely, as we'll have linear scaling soon.
2020-01-16 17:23:57 -05:00
dd60bddc33
reset embedding step counter when init_style() is called
2020-01-16 17:14:23 -05:00
868df1f640
Merge pull request #1843 from oywg11/new-ILP-parameters
...
New ILP paramters and pair style improvements
2020-01-16 16:53:59 -05:00
79f9ede38a
print warning when using pair_write on EAM pair style
2020-01-16 16:51:32 -05:00
070bb8c5cd
change estimate for creating atoms after benchmarking a 440M atom system
2020-01-16 16:46:37 -05:00
93a6d3a1fc
print warning (once) if EAM embedding data is out of sync, error out, if embedding term is not available at all.
2020-01-16 16:35:05 -05:00
96cc098dc1
Merge branch 'new-ILP-parameters' of github.com:oywg11/lammps into new-ILP-parameters
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# Conflicts:
# doc/txt/pair_ilp_graphene_hbn.txt
# doc/txt/pair_kolmogorov_crespi_full.txt
2020-01-16 14:18:42 -05:00
8ffe15871a
Refine the doc files
2020-01-16 21:12:02 +02:00
4dc37bf56e
replace tabs and remove trailing whitespace
2020-01-16 14:06:15 -05:00
2c86c79dbb
correct issue with command table for fix styles
2020-01-16 14:04:48 -05:00
ef2ac8aa26
convert updated docs to rst and remove .txt sources
2020-01-16 14:04:14 -05:00
cf80495a3d
change estimate for time to create an atom from 25ns to 1us
2020-01-16 12:15:42 -05:00
b2b28015c4
New ILP paramters
2020-01-16 16:46:04 +02:00
9f018b9aa2
make list of fixes have a multiple of 6 number of entries
2020-01-15 17:40:51 -05:00
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
77a28c404a
Merge pull request #1831 from akohlmey/pair-bop-updates
...
Correct some issues with pair style bop and its potential files
2020-01-15 17:30:07 -05:00
4e32af5d49
Merge branch 'master' into pair-bop-updates
2020-01-15 17:13:22 -05:00
62f0d87e59
update .gitignore for recently added styles
2020-01-15 17:13:14 -05:00
df24475ea1
update bop potential files to the latest versions
2020-01-15 16:50:10 -05:00
4801f013a5
correct logic error in reading of bop potential files
2020-01-15 16:49:23 -05:00
3efc5b0b64
Merge pull request #1841 from phankl/stable
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Mesoscopic potential for carbon nanotubes
2020-01-15 16:31:40 -05:00
cb20d73a82
consistent name for pot file, symbolic link in examples
2020-01-15 20:45:13 +00:00
1ed50bcdde
Merge pull request #1837 from akohlmey/collected-small-changes
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Collected small changes for the next patch release
2020-01-15 15:34:00 -05:00
f888c436c3
use safe fgets version and check sscanf() return value for correct parsion of potential file header
2020-01-15 14:24:02 -05:00
48cdd6c2fb
refactor mesocnt example to be better suited for testing and add logs
2020-01-15 14:23:19 -05:00
90d5f7be01
Merge remote-tracking branch 'cntmeso/stable' into ph-cntmeso
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# Conflicts:
# doc/src/pair_mesocnt.rst
2020-01-15 13:54:37 -05:00
3cb26e576d
make sure communication buffers are fully initialized
2020-01-15 13:47:01 -05:00
f05175eb1d
properly initialize eflag/vflag and all related properties
2020-01-15 13:42:50 -05:00
