Homec4science
Diffusion lammps (master) Graph

lammps/src/USER-MISC
master

History Graph

CommitAuthorDetailsCommitted
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
d55f968432a4sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7… 
Jun 18 2016
876b033ea862sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7… 
May 31 2016
0a01592d0aa3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15070 f3b2605a-c512-4ea7… 
May 31 2016
997099253b5asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14911 f3b2605a-c512-4ea7… 
Apr 30 2016
6bc6d4511603sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14901 f3b2605a-c512-4ea7… 
Apr 28 2016
0d4d950ce0c2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14898 f3b2605a-c512-4ea7… 
Apr 28 2016
45d25c6154f6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14705 f3b2605a-c512-4ea7… 
Mar 1 2016
a3b0234a6a1bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14704 f3b2605a-c512-4ea7… 
Mar 1 2016
49051197a92esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14494 f3b2605a-c512-4ea7… 
Jan 26 2016
f6f88c2f2804sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14455 f3b2605a-c512-4ea7… 
Jan 15 2016
f7e17e97e8f3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14379 f3b2605a-c512-4ea7… 
Dec 17 2015
93919c35bf48sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14338 f3b2605a-c512-4ea7… 
Dec 9 2015
21260340e42bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14317 f3b2605a-c512-4ea7… 
Dec 9 2015
a473a42a9c3csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14308 f3b2605a-c512-4ea7… 
Dec 9 2015
32acf721464bathomps
Simplified non-overlap condition 
Dec 5 2015
b10ae0abaf08sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14270 f3b2605a-c512-4ea7… 
Nov 21 2015
b741a7771217sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14243 f3b2605a-c512-4ea7… 
Nov 7 2015
354e20f43157sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7… 
Oct 30 2015
cee848f94865sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14164 f3b2605a-c512-4ea7… 
Oct 23 2015
8a10c55a3b2csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14139 f3b2605a-c512-4ea7… 
Oct 21 2015
abe4c06219b8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14138 f3b2605a-c512-4ea7… 
Oct 21 2015
b036260091bdsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14135 f3b2605a-c512-4ea7… 
Oct 21 2015
d145ae099ed8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14134 f3b2605a-c512-4ea7… 
Oct 21 2015
9a878cdd6718sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7… 
Oct 21 2015
Prev
1
2
3
Next
c4science · Help