|
|
a91d89b516
|
avoid array overflows and silence compiler warnings from unused parameters
|
2018-11-21 09:24:10 -05:00 |
|
|
|
9f960baa4f
|
restore USER-ATM package data files taken from CVS repo
|
2018-11-20 09:17:02 -05:00 |
|
|
|
a7bfb30043
|
update atc/cauchy_born examples with missing files
|
2018-11-16 23:03:47 -05:00 |
|
|
|
e0955f6434
|
Merge branch 'master' into sdpd to resolve merge conflicts
# Conflicts:
# cmake/CMakeLists.txt
# src/Makefile
|
2018-11-08 16:32:02 -05:00 |
|
|
|
a6e9b99295
|
Merge pull request #1180 from gtribello/master
Add natively supported PLUMED interface to LAMMPS
|
2018-11-08 16:16:50 -05:00 |
|
|
|
a37d718ed1
|
update bond/react examples
|
2018-11-03 12:01:00 -06:00 |
|
|
|
badfdd7433
|
download only the plumed-src package and include further tweaks to be compatible with plumed 2.5b
|
2018-11-03 00:21:10 -04:00 |
|
|
|
ac11d66d5a
|
provide reference logfiles and move generated files to reference folder
|
2018-11-02 23:28:09 -04:00 |
|
|
|
ba6f6f73f1
|
first commit: added SDPD
|
2018-10-30 17:40:00 +03:30 |
|
|
|
ff9f836be4
|
Merge remote-tracking branch 'upstream/master'
|
2018-10-26 22:01:05 +01:00 |
|
|
|
da84138475
|
correct scafacos input example
|
2018-10-19 15:31:53 -04:00 |
|
|
|
5a6226caa5
|
jive src headers with doc page entries and example scripts
|
2018-09-25 10:50:43 -06:00 |
|
|
|
44fcdc4024
|
update reference examples with versions that do not vary by MPI rank count
|
2018-09-06 21:20:47 -04:00 |
|
|
|
947f574503
|
Merge branch 'master' into compute_mop
# Conflicts:
# cmake/CMakeLists.txt
|
2018-09-06 21:13:42 -04:00 |
|
|
|
0c92c22755
|
moved contents of USER-MOP package to USER-MISC as suggested by @sjplimp
|
2018-09-05 10:56:12 -04:00 |
|
|
|
d3d16882ca
|
remove note for Rene
|
2018-09-05 08:12:19 -06:00 |
|
|
|
ff2e13e063
|
Merge branch 'master' into ScaFaCoS
|
2018-09-04 21:35:46 -04:00 |
|
|
|
cb4ffaf95c
|
update docs and references for name changes in USER-MOP package, remove obsoleted files
|
2018-09-04 08:42:32 -04:00 |
|
|
|
a797a0d193
|
changed computes names to stress/mop and stress/mop/profile
|
2018-09-04 14:02:19 +02:00 |
|
|
|
f6f4b58167
|
add parallel reference output
|
2018-09-03 23:42:52 -04:00 |
|
|
|
7b423c6d4b
|
integrate USER-MOP package into build and documentat system. apply latest LAMMPS programming style conventions
|
2018-09-03 23:37:25 -04:00 |
|
|
|
9e03bf7db9
|
make USER-DIFFRACTION input example fully consistent with output and remove additional input file
|
2018-09-01 19:12:46 -04:00 |
|
|
|
c23534019c
|
fixed typo in example file name
|
2018-08-21 17:28:42 -06:00 |
|
|
|
e08aaa7e39
|
added examples for P3M with ScaFaCoS
|
2018-08-08 15:03:47 -06:00 |
|
|
|
2a5e550bda
|
updated log files
|
2018-08-08 15:02:19 -06:00 |
|
|
|
7f5476b408
|
removed deprecated log files (will be replaced with more current ones)
|
2018-08-08 14:04:41 -06:00 |
|
|
|
cdde51d8af
|
fixed example so that P3M also works, changed tolerance type in the FMM example
|
2018-08-07 14:29:04 -06:00 |
|
|
|
463e34cef5
|
Merge remote-tracking branch 'origin/master' into HEAD
|
2018-08-03 08:13:12 -06:00 |
|
|
|
c8be5a3f2d
|
change ave/histo to ave/histo/weight
|
2018-08-01 11:11:18 +02:00 |
|
|
|
ae2d43031b
|
added pressure output, to compare results with global virial (with internal PPPM)
|
2018-07-23 16:25:02 -06:00 |
|
|
|
a90e019ec7
|
updated ScaFaCoS examples, added open-boundary Hammersley distributed sphere and charged cloud near a charged wall examples
|
2018-07-23 16:13:15 -06:00 |
|
|
|
5c934cdb6f
|
fixed examples to work with charged molecular restriction and new kspace call format
|
2018-07-20 10:40:29 -06:00 |
|
|
|
b0c9fde1dd
|
more changes from Steve
|
2018-07-18 15:32:03 -06:00 |
|
|
|
c442166ded
|
Tidied up example directory for PLUMED
|
2018-07-12 16:22:40 +01:00 |
|
|
|
6d9face1ec
|
Added documentation describing PLUMED package installation
|
2018-07-12 12:26:09 +01:00 |
|
|
|
4d5635a3c4
|
Fixed virial contribution from PLUMED
|
2018-07-10 16:01:45 +01:00 |
|
|
|
7f5a83cb1d
|
Added first go at checks on PLUMED interface to LAMMPS
|
2018-07-02 17:04:19 +01:00 |
|
|
|
b299bfa821
|
Started adding tests on PLUMED interface
|
2018-07-02 13:58:38 +01:00 |
|
|
|
2c5f2a6683
|
Added running example of PLUMED + LAMMPS
Not sure if this has been done correctly. I add both the input and the output
|
2018-07-02 10:22:23 +01:00 |
|
|
|
9b44529591
|
Added an example
|
2018-06-29 17:46:51 +01:00 |
|
|
|
8e14143908
|
Merge pull request #925 from PabloPiaggi/pair_entropy
Pair entropy fingerprint
|
2018-06-26 13:16:09 -06:00 |
|
|
|
f36e1a2cdc
|
Changed default deltabin from 2 to 3
|
2018-06-26 13:06:04 +02:00 |
|
|
|
9108306c11
|
Shorter entropy/atom example
|
2018-06-24 00:36:09 +02:00 |
|
|
|
86519ce213
|
Rename compute to entropy/atom
|
2018-06-24 00:25:07 +02:00 |
|
|
|
b2e6863d93
|
add reference log file.
|
2018-06-15 17:01:26 -04:00 |
|
|
|
e550f5120b
|
Updated docs
|
2018-05-22 12:44:40 +02:00 |
|
|
|
124641dc8a
|
Examples - new local option
|
2018-05-18 15:13:48 +02:00 |
|
|
|
a7c9418629
|
Merge pull request #890 from jrgissing/bond_react_final_touches
bond/react final touches
|
2018-05-07 10:37:47 -06:00 |
|
|
|
9d9d7cb9ed
|
update example log files
|
2018-05-06 11:10:40 -04:00 |
|
|
|
916ed71760
|
fix bond/react final touches
|
2018-05-06 00:34:03 -06:00 |
|
