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Diffusion lammps (lammm-devel) Graph

lammps/src/USER-MISC
lammm-devel

History Graph

CommitAuthorDetailsCommitted
394e9b42b06aSteve Plimpton
new CHARMM pair styles with force swithing/shifting 
Mar 24 2017
568b67eee9cbAxel Kohlmeyer
include citation for reference paper into pair style momb 
Mar 23 2017
343c9eda82d3Tonnam Balankura
change zhou to momb in src/USER-MISC/README 
Mar 23 2017
df8dbec67653Tonnam Balankura
rename pair_zhou to pair_momb in src and change class name from PairZhou to… 
Mar 23 2017
daae76c46505Tonnam Balankura
Add names Tonnam and Ya to README 
Mar 22 2017
1ea9a14121caTonnam Balankura
Add Tonnam and Ya names 
Mar 22 2017
dc1d93a49108Axel Kohlmeyer
some more whitespace cleanup 
Mar 22 2017
43f27250b5a5Axel Kohlmeyer
Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417 
Mar 22 2017
5b842f0010a7dstelter92
Teff and exchange bugfix, as per Greg Dignon to match python examples 
Mar 20 2017
2ab77caa8bedTonnam Balankura
adapt to LAMMPS coding style 
Mar 19 2017
da81531906d3Tonnam Balankura
move pair_zhou to USER-MISC and update USER-MISC/README 
Mar 19 2017
1995f434f3d3Axel Kohlmeyer
fix some more code formatting issues, add newline at EOF 
Mar 16 2017
bdb7669e2742lukin17
Fixed coding style. 
Mar 16 2017
c3ce3747e049lukin17
Added fix filter/corotate. 
Mar 15 2017
2ef713ea1b49Axel Kohlmeyer
restore incorrect change due to spell checking in fix imd 
Mar 8 2017
920641bbffbcsjplimp/GitHub
Merge pull request #399 from rbberger/docs_spelling_fixes 
Mar 7 2017
4af6557568e7sjplimp/GitHub
Merge pull request #394 from jaapkroe/kolmogorov-crespi 
Mar 7 2017
3a054d1a82b2Richard Berger
Fix more typos in src files 
Mar 7 2017
7dd60f97377aRichard Berger
Fix typos in src files 
Mar 6 2017
8a0e44db83deJaap Kroes
updated documentation and ev_tally 
Mar 1 2017
3605208a45bbAxel Kohlmeyer
add a few more missing details for integrating pair style kolmogorov/crespi/z 
Feb 28 2017
323570c92036Jaap Kroes
added jpg for kolmogorov-crespi-z equations and fixed hybrid/overlay check in… 
Feb 28 2017
df13a7a00382Jaap Kroes
email added 
Feb 28 2017
a1b40b902d3eJaap Kroes
Added Kolmogorov-Crespi potential 
Feb 28 2017
a18b4ef4b0cfAxel Kohlmeyer
update AGNI potential for Al, reference runs and output and citation 
Feb 24 2017
1cd4c48cccdbSteve Plimpton
new SNAP potential for W 
Feb 21 2017
0068ef56168fSteve Plimpton
added molecule option to compute group/group command 
Feb 10 2017
c52a26382f89sjplimp/GitHub
Merge pull request #339 from akohlmey/fixes-for-srp-example 
Jan 17 2017
83408b195fcbsjplimp/GitHub
Merge pull request #342 from epfl-cosmo/ipi-multiinit-bug 
Jan 17 2017
0a2b78acb877Axel Kohlmeyer
rather than adjusting the communication cutoff, we just print out the minimum… 
Jan 16 2017
f3a82f454eeaMichele Ceriotti
Included a flag to prevent multiple open_socket calls if run is included… 
Jan 16 2017
5821fe8dd563Axel Kohlmeyer
correct out-of-bounds accesses 
Jan 14 2017
e8e03dd44092Axel Kohlmeyer
Updated the reference for the flow/gauss method, the new reference is much more… 
Jan 13 2017
94c4f8fe5f13Axel Kohlmeyer
add authorship attribution 
Dec 28 2016
aa146e9b383cEfrem Braun
Moved fix_nvk to USER-MISC, updated documentation to reflect move 
Dec 28 2016
789e62388f44Axel Kohlmeyer
simplify code 
Nov 29 2016
7d098bff90d4Jakub Krajniak/Axel Kohlmeyer
update format 
Nov 29 2016
1d970d3cdf50Jakub Krajniak/Axel Kohlmeyer
dihedral_nharmonic: added writing coefficient by write_data 
Nov 29 2016
5ff5bc2a6ce2Axel Kohlmeyer
avoid issues detected by coverity scan 
Nov 29 2016
df46b9aa38fcAxel Kohlmeyer
rename compute pressure/grem to compute PRESSURE/GREM 
Nov 22 2016
41907d3110desjplimp/GitHub
Merge pull request #285 from akohlmey/fix-ipi-update 
Nov 22 2016
b95f255af4d4Steve Plimpton
small changes to temper/grem commands 
Nov 22 2016
d7b542101ae8sjplimp/GitHub
Merge pull request #283 from akohlmey/grem-feature 
Nov 22 2016
0ffa50f8e87aSteve Plimpton
tweaked author syntax 
Nov 22 2016
78932159642fAxel Kohlmeyer
small comment/whitespace tweak 
Nov 21 2016
dab232c542c1dstelter92
modified temper_grem name to fit conventions, re-ran example to match 
Nov 21 2016
87a5a35bad56Michele Ceriotti
A tiny bugfix for the reset flag, and a brief explanation of the changes 
Nov 20 2016
176cde8ed32bAxel Kohlmeyer
minor cleanups 
Nov 18 2016
2862c2081501Axel Kohlmeyer
Merge branch 'master' into grem-feature 
Nov 18 2016
c78914e7b334Axel Kohlmeyer
update for fix ipi from michele ceriotti 
Nov 18 2016
25d7be5f3dd5Steve Plimpton
compute pressure doc change 
Nov 18 2016
74c0e4dd5c10sjplimp/GitHub
Merge pull request #278 from akohlmey/pair-agni 
Nov 17 2016
19ac9d295995dstelter92
turned off dev mode by default in temper_grem 
Nov 17 2016
07e46b797a29dstelter92
added internal tempering in grem with example 
Nov 17 2016
82364d10e335Axel Kohlmeyer
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem… 
Nov 16 2016
683f514fac6aAxel Kohlmeyer
simplify multi-replica run by passing per-replica parameters as variables on… 
Nov 16 2016
f6179939444fAxel Kohlmeyer
need to apply fix_modify already in fix grem constructor 
Nov 16 2016
705f66aaee7aAxel Kohlmeyer
remove superfluous code 
Nov 16 2016
e57ae1ce3f7eAxel Kohlmeyer
compute scaled kinetic energy tensor without destroying the original data 
Nov 16 2016
950442b8b151dstelter92
added check for nvt vs npt, enabled nvt simulation with fix_grem 
Nov 16 2016
0c25f3b1d6d9Axel Kohlmeyer
whitespace cleanup 
Nov 14 2016
14c7cf419733Axel Kohlmeyer
retrieve target temperature and pressure from fix npt. add sanity checks. 
Nov 14 2016
09544d0698a9Axel Kohlmeyer
bugfix for compute pressure/grem: must make a copy of argument strings 
Nov 14 2016
20daf82463fdAxel Kohlmeyer
initial import of adapted gREM code by David Stelter and Edyta Malolepsza 
Nov 14 2016
03b3834fe3b2Axel Kohlmeyer
add documentation for pair style agni 
Nov 12 2016
d0124eac95e1Axel Kohlmeyer
optimized data access and using approximate exponential for USER-OMP version 
Nov 12 2016
22fc92f9d87dAxel Kohlmeyer
use special ev_tally() function suitable for this kind of force compute 
Nov 12 2016
9cc0c8badd0aAxel Kohlmeyer
error exit when requested element is not in potential file 
Nov 12 2016
9b0987d8c4a7Axel Kohlmeyer
first complete implementation of AGNI pair style 
Nov 11 2016
e453adaf8118Axel Kohlmeyer
implemented parser for 1 element potential files 
Nov 11 2016
fdcabd7d1dceAxel Kohlmeyer
fix addtorque is compatible with dynamic groups 
Nov 11 2016
801111a7abfaAxel Kohlmeyer
dummy framework implementation for AGNI pair style 
Nov 10 2016
32e0a5834319sjplimp/GitHub
Merge pull request #247 from akohlmey/bounds-error-with-code-line 
Nov 4 2016
f9a9e27f5a9aAxel Kohlmeyer
add error location propagation to atom->set_mass() and atom->check_mass() 
Oct 26 2016
35753b8f089eAxel Kohlmeyer
add error location propagation to force->bounds() and force->boundsbig() 
Oct 26 2016
7f3f5e8c380bketankhare/GitHub
Clean whitespace 
Oct 25 2016
f350500e69cfketankhare/GitHub
Enable write_data 
Oct 25 2016
d7c77a419d1fketankhare/GitHub
Enable write_data for dihedral_fourier 
Oct 25 2016
7b7cb297e6beAxel Kohlmeyer
add mixing for pair styles gauss and gauss/cut contributed by andrew jewett. 
Oct 19 2016
144e6a809157Axel Kohlmeyer
whitespace cleanup 
Oct 10 2016
e96ebb29bc59Steven Strong/Axel Kohlmeyer
adjusted default respa level to be outermost 
Oct 10 2016
3ce178d43f9dSteven Strong/Axel Kohlmeyer
now understand how respa works in lammps 
Oct 10 2016
23781d6ec9a6Steven Strong/Axel Kohlmeyer
added respa to fix_flow_gauss, not fully understood yet 
Oct 10 2016
86d17a578411sjplimp/GitHub
Merge pull request #42 from akohlmey/redo-fix-ti-spring-fixes 
Sep 23 2016
b27179bbef55Axel Kohlmeyer
restore bugfixes and updates that were lost. flag time dependet. correct use of… 
Sep 21 2016
3a73a1476e2bAxel Kohlmeyer
disable use of fix adapt with EAM for GPU+KOKKOS and CDEAM 
Sep 20 2016
b9b044e180dfSteve Plimpton
new fix ti/spring command, remove fix ti/rs 
Sep 20 2016
e9e9790d6e4aAxel Kohlmeyer
corrections for pair style lj/sf/dipole/sf and its /omp variant 
Sep 15 2016
37833b537b9bAxel Kohlmeyer
restore c++ marker in header comment 
Sep 9 2016
8b1ef1c686cbAxel Kohlmeyer
import updated pair lj/sf/dipole/sf files from sam genheden 
Sep 9 2016
9b2d5ff3e72dAxel Kohlmeyer
remove executable permissions on non-executables and non-scripts 
Sep 8 2016
c33e1049d8ddAxel Kohlmeyer
delete duplicate fclose() in fix ttm/mod constructor 
Sep 8 2016
4e03df2d197bAxel Kohlmeyer
Merge branch 'integration' into fix-flow-gauss 
Aug 28 2016
e1045851c035Axel Kohlmeyer
incorporate bugfix and cleanup from lammps-icms and upstream 
Aug 28 2016
3a1397dc7c36Steve Plimpton
sync with SVN 
Aug 28 2016
6a4633af0a1esjplimp/GitHub
Merge pull request #12 from akohlmey/shell-script-paranoia 
Aug 28 2016
c80dad002883Steve Plimpton
new fix flow/gauss command 
Aug 28 2016
c570bf26e0d8Axel Kohlmeyer
enforce C or POSIX locale in all shell scripts and turn of enforced global grep… 
Aug 27 2016
ddd85f006cc8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7… 
Jul 27 2016
eb78022b5a1asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15318 f3b2605a-c512-4ea7… 
Jul 16 2016
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