Diffusion lammps (master) History

USER-MISC
master

Feb 24 2017

update AGNI potential for Al, reference runs and output and citation
a18b4ef4b0cf
·Axel Kohlmeyer on Feb 24 2017, 21:33.

Feb 21 2017

new SNAP potential for W
1cd4c48cccdb
·Steve Plimpton on Feb 21 2017, 23:49.

Feb 10 2017

added molecule option to compute group/group command
0068ef56168f
·Steve Plimpton on Feb 10 2017, 17:25.

Jan 17 2017

Merge pull request #339 from akohlmey/fixes-for-srp-example
c52a26382f89
·sjplimp / GitHub on Jan 17 2017, 17:36.
Merge pull request #342 from epfl-cosmo/ipi-multiinit-bug
83408b195fcb
·sjplimp / GitHub on Jan 17 2017, 17:14.

Jan 16 2017

rather than adjusting the communication cutoff, we just print out the minimum…
0a2b78acb877
·Axel Kohlmeyer on Jan 16 2017, 21:47.
Included a flag to prevent multiple open_socket calls if run is included…
f3a82f454eea
·Michele Ceriotti on Jan 16 2017, 08:42.

Jan 14 2017

correct out-of-bounds accesses
5821fe8dd563
·Axel Kohlmeyer on Jan 14 2017, 23:06.

Jan 13 2017

Updated the reference for the flow/gauss method, the new reference is much more…
e8e03dd44092
·Axel Kohlmeyer on Jan 13 2017, 05:44.

Dec 28 2016

add authorship attribution
94c4f8fe5f13
·Axel Kohlmeyer on Dec 28 2016, 23:03.
Moved fix_nvk to USER-MISC, updated documentation to reflect move
aa146e9b383c
·Efrem Braun on Dec 28 2016, 19:06.

Nov 29 2016

simplify code
789e62388f44
·Axel Kohlmeyer on Nov 29 2016, 15:03.
update format
7d098bff90d4
·Jakub Krajniak / Axel Kohlmeyer on Nov 29 2016, 15:01.
dihedral_nharmonic: added writing coefficient by write_data
1d970d3cdf50
·Jakub Krajniak / Axel Kohlmeyer on Nov 29 2016, 15:01.
avoid issues detected by coverity scan
5ff5bc2a6ce2
·Axel Kohlmeyer on Nov 29 2016, 03:34.

Nov 22 2016

rename compute pressure/grem to compute PRESSURE/GREM
df46b9aa38fc
·Axel Kohlmeyer on Nov 22 2016, 21:25.
Merge pull request #285 from akohlmey/fix-ipi-update
41907d3110de
·sjplimp / GitHub on Nov 22 2016, 16:48.
small changes to temper/grem commands
b95f255af4d4
·Steve Plimpton on Nov 22 2016, 16:47.
Merge pull request #283 from akohlmey/grem-feature
d7b542101ae8
·sjplimp / GitHub on Nov 22 2016, 16:15.
tweaked author syntax
0ffa50f8e87a
·Steve Plimpton on Nov 22 2016, 16:15.

Nov 21 2016

small comment/whitespace tweak
78932159642f
·Axel Kohlmeyer on Nov 21 2016, 18:46.
modified temper_grem name to fit conventions, re-ran example to match
dab232c542c1
·dstelter92 on Nov 21 2016, 18:02.

Nov 20 2016

A tiny bugfix for the reset flag, and a brief explanation of the changes
87a5a35bad56
·Michele Ceriotti on Nov 20 2016, 00:44.

Nov 18 2016

minor cleanups
176cde8ed32b
·Axel Kohlmeyer on Nov 18 2016, 21:36.
Merge branch 'master' into grem-feature
2862c2081501
·Axel Kohlmeyer on Nov 18 2016, 20:51.
update for fix ipi from michele ceriotti
c78914e7b334
·Axel Kohlmeyer on Nov 18 2016, 15:21.
compute pressure doc change
25d7be5f3dd5
·Steve Plimpton on Nov 18 2016, 00:11.

Nov 17 2016

Merge pull request #278 from akohlmey/pair-agni
74c0e4dd5c10
·sjplimp / GitHub on Nov 17 2016, 17:04.
turned off dev mode by default in temper_grem
19ac9d295995
·dstelter92 on Nov 17 2016, 15:31.
added internal tempering in grem with example
07e46b797a29
·dstelter92 on Nov 17 2016, 02:27.

Nov 16 2016

Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem…
82364d10e335
·Axel Kohlmeyer on Nov 16 2016, 22:11.
simplify multi-replica run by passing per-replica parameters as variables on…
683f514fac6a
·Axel Kohlmeyer on Nov 16 2016, 20:22.
need to apply fix_modify already in fix grem constructor
f6179939444f
·Axel Kohlmeyer on Nov 16 2016, 19:52.
remove superfluous code
705f66aaee7a
·Axel Kohlmeyer on Nov 16 2016, 19:24.
compute scaled kinetic energy tensor without destroying the original data
e57ae1ce3f7e
·Axel Kohlmeyer on Nov 16 2016, 18:45.
added check for nvt vs npt, enabled nvt simulation with fix_grem
950442b8b151
·dstelter92 on Nov 16 2016, 03:53.

Nov 14 2016

whitespace cleanup
0c25f3b1d6d9
·Axel Kohlmeyer on Nov 14 2016, 05:20.
retrieve target temperature and pressure from fix npt. add sanity checks.
14c7cf419733
·Axel Kohlmeyer on Nov 14 2016, 05:18.
bugfix for compute pressure/grem: must make a copy of argument strings
09544d0698a9
·Axel Kohlmeyer on Nov 14 2016, 01:19.
initial import of adapted gREM code by David Stelter and Edyta Malolepsza
20daf82463fd
·Axel Kohlmeyer on Nov 14 2016, 00:44.

Nov 12 2016

add documentation for pair style agni
03b3834fe3b2
·Axel Kohlmeyer on Nov 12 2016, 15:07.
optimized data access and using approximate exponential for USER-OMP version
d0124eac95e1
·Axel Kohlmeyer on Nov 12 2016, 14:36.
use special ev_tally() function suitable for this kind of force compute
22fc92f9d87d
·Axel Kohlmeyer on Nov 12 2016, 00:32.
error exit when requested element is not in potential file
9cc0c8badd0a
·Axel Kohlmeyer on Nov 12 2016, 00:10.

Nov 11 2016

first complete implementation of AGNI pair style
9b0987d8c4a7
·Axel Kohlmeyer on Nov 11 2016, 23:32.
implemented parser for 1 element potential files
e453adaf8118
·Axel Kohlmeyer on Nov 11 2016, 21:53.
fix addtorque is compatible with dynamic groups
fdcabd7d1dce
·Axel Kohlmeyer on Nov 11 2016, 15:01.

Nov 10 2016

dummy framework implementation for AGNI pair style
801111a7abfa
·Axel Kohlmeyer on Nov 10 2016, 21:00.

Nov 4 2016

Merge pull request #247 from akohlmey/bounds-error-with-code-line
32e0a5834319
·sjplimp / GitHub on Nov 4 2016, 17:58.

Oct 26 2016

add error location propagation to atom->set_mass() and atom->check_mass()
f9a9e27f5a9a
·Axel Kohlmeyer on Oct 26 2016, 22:01.
add error location propagation to force->bounds() and force->boundsbig()
35753b8f089e
·Axel Kohlmeyer on Oct 26 2016, 21:53.

Oct 25 2016

Clean whitespace
7f3f5e8c380b
·ketankhare / GitHub on Oct 25 2016, 20:46.
Enable write_data
f350500e69cf
·ketankhare / GitHub on Oct 25 2016, 20:43.
Enable write_data for dihedral_fourier
d7c77a419d1f
·ketankhare / GitHub on Oct 25 2016, 20:36.

Oct 19 2016

add mixing for pair styles gauss and gauss/cut contributed by andrew jewett.
7b7cb297e6be
·Axel Kohlmeyer on Oct 19 2016, 04:26.

Oct 10 2016

whitespace cleanup
144e6a809157
·Axel Kohlmeyer on Oct 10 2016, 15:40.
adjusted default respa level to be outermost
e96ebb29bc59
·Steven Strong / Axel Kohlmeyer on Oct 10 2016, 15:38.
now understand how respa works in lammps
3ce178d43f9d
·Steven Strong / Axel Kohlmeyer on Oct 10 2016, 15:38.
added respa to fix_flow_gauss, not fully understood yet
23781d6ec9a6
·Steven Strong / Axel Kohlmeyer on Oct 10 2016, 15:38.