Diffusion lammps (master) History

History
mastera641289d5ba30cf60c0c6ff…

Aug 25 2017

Must use atomics for GPUs in pair_exp6_rx_kokkos
a641289d5ba3
·Stan Moore on Aug 25 2017, 20:36.

Aug 23 2017

Merge branch 'USER-DPD_kokkos' into USER-DPD_GBhacks
e55fa9d320d3
·Stan Moore on Aug 23 2017, 23:21.
Merge branch 'master' into USER-DPD_kokkos
cbf3646806f9
·Stan Moore on Aug 23 2017, 23:20.
Remove unnecessary thread fences
f5a99dece766
·Stan Moore on Aug 23 2017, 23:08.
Remove unused function in rand_pool_wrap_kokkos
4784506ba907
·Stan Moore on Aug 23 2017, 23:02.
Fix compile error for CUDA in pair_exp6_rx_kokkos
270abff2a2a1
·Stan Moore on Aug 23 2017, 22:59.
Merge pull request #629 from stanmoore1/kokkos_update
b6c93f96cfe0
·Steve Plimpton / GitHub on Aug 23 2017, 22:39.
Merge pull request #624 from akohlmey/compute-fragment
7b7a5076d00a
·Steve Plimpton / GitHub on Aug 23 2017, 22:14.
Merge pull request #630 from akohlmey/moltemplate-update
1536eb5de549
·Steve Plimpton / GitHub on Aug 23 2017, 22:13.
Merge pull request #622 from akohlmey/collected-small-fixes
f7a0a6eb7069
·Steve Plimpton / GitHub on Aug 23 2017, 22:12.
Merge pull request #621 from lammps/user-meso
d80a6cbd317a
·Steve Plimpton / GitHub on Aug 23 2017, 22:12.
Merge pull request #619 from jrgissing/molecule_maxspecial
c4b37039ab88
·Steve Plimpton / GitHub on Aug 23 2017, 22:11.
add compatibility to NetCDF 4.3.3 as bundled with RHEL 7.x
b52efa28507f
·Axel Kohlmeyer on Aug 23 2017, 21:28.
correct embedded help for GPU lib Install.py
e88ff8d6f932
·Axel Kohlmeyer on Aug 23 2017, 21:20.
update fix qeq docs for the new, more flexible parameter file format
97edf90a7389
·Axel Kohlmeyer on Aug 23 2017, 17:22.
add moltemplate version 2017-8-22
12150ffa7397
·Axel Kohlmeyer on Aug 23 2017, 13:54.
remove old moltemplate version
57aafba7c3bd
·Axel Kohlmeyer on Aug 23 2017, 13:54.
make links unique, fix doc format warnings and add entries to administrative…
cdfb1aa04375
·Axel Kohlmeyer on Aug 23 2017, 06:39.
restore changes to read_data docs, that would have been lost due to merging an…
b80752a40c56
·Axel Kohlmeyer on Aug 23 2017, 06:01.
fix issues indicated by compiler warnings
79d5ca669dcb
·Axel Kohlmeyer on Aug 23 2017, 05:46.
add USER-MESO files to .gitignore
26c15140be20
·Axel Kohlmeyer on Aug 23 2017, 05:46.

Aug 22 2017

Merge branch 'master' into USER-DPD_kokkos
5c985946d58f
·Stan Moore on Aug 22 2017, 21:50.
Update Kokkos library to v2.04.00
090c792d9070
·Stan Moore on Aug 22 2017, 21:42.

Aug 21 2017

fix typo
24c00b1f7a20
·Axel Kohlmeyer on Aug 21 2017, 19:12.
add a compute aggregate/atom, that combines the rules for compute cluster/atom…
5a0c3aea8ac1
·Axel Kohlmeyer on Aug 21 2017, 19:12.
add initializers for nmatch/nwant variables in molecule file parser
d1a0c040c9f8
·Axel Kohlmeyer on Aug 21 2017, 05:28.

Aug 20 2017

remove non-portable non-ascii blanks from fix wall/ees docs
f5b8f722eee3
·Axel Kohlmeyer on Aug 20 2017, 16:09.
add missing entry in pdf manual
39e51df2c004
·Axel Kohlmeyer on Aug 20 2017, 16:02.
skip over disabled bonds
c895df73d624
·Axel Kohlmeyer on Aug 20 2017, 15:49.
add docs for compute fragment/atom
4dc1195cd851
·Axel Kohlmeyer on Aug 20 2017, 15:41.
trim unneeded includes
35fd82b60282
·Axel Kohlmeyer on Aug 20 2017, 15:19.
use list of bonds per atom instead of bondlist, as that will work with shake as…
c5ce3ffe60e4
·Axel Kohlmeyer on Aug 20 2017, 15:18.

Aug 19 2017

more cleanup, checks and generalization of QEQ parameter file parsing
aa1ce09b1264
·Axel Kohlmeyer on Aug 19 2017, 02:03.
new USER-MESO package
f945d4567d4f
·Steve Plimpton on Aug 19 2017, 01:33.
add checks when reading QEQ parameter file to avoid segfaults and memory…
44ccdb86df24
·Axel Kohlmeyer on Aug 19 2017, 01:24.
ignore file recently added to USER-INTEL
2e6a928aa315
·Axel Kohlmeyer on Aug 19 2017, 01:23.
add new compute fragment/atom
6f66e6c45445
·Axel Kohlmeyer on Aug 19 2017, 01:07.

Aug 18 2017

whitespace cleanup
d671a04274f9
·Axel Kohlmeyer on Aug 18 2017, 20:24.
allocate the temporary special array on the heap and not the stack (it may get…
bf7cff73d42a
·Axel Kohlmeyer on Aug 18 2017, 20:23.
molecule maxspecial value corrected when specials autogenerated
9e85b3178a14
·jrgissing on Aug 18 2017, 05:39.
Merge pull request #573 from junghans/cmake
b11fe2eddb93
·Steve Plimpton / GitHub on Aug 18 2017, 00:06.
patch 17Aug17
7ddcb6812b44
·Steve Plimpton on Aug 18 2017, 00:02.

Aug 17 2017

Merge pull request #613 from akohlmey/collected-small-changes
76cd61350d4c
·Steve Plimpton / GitHub on Aug 17 2017, 19:34.
Merge pull request #618 from lammps/intel
fa3c0c61d6a8
·Steve Plimpton / GitHub on Aug 17 2017, 19:32.
Merge pull request #612 from giacomofiorin/colvars-update-2017-08-10
c46d5ff422c2
·Steve Plimpton / GitHub on Aug 17 2017, 19:32.
Merge pull request #601 from stanmoore1/kokkos_update
dd67989c7675
·Steve Plimpton / GitHub on Aug 17 2017, 19:32.
Merge pull request #597 from ndtrung81/three-body-short-nlist
00aafef1a851
·Steve Plimpton / GitHub on Aug 17 2017, 19:31.

Aug 16 2017

flag more pair styles as supporting USER-INTEL to match newly added code
7175abcc7170
·Axel Kohlmeyer on Aug 16 2017, 19:58.
Fix a couple of typos in the docs
e34b20405c28
·Axel Kohlmeyer / GitHub on Aug 16 2017, 03:10.
USER-INTEL add-ons from Mike
1d4d2155a23b
·Steve Plimpton on Aug 16 2017, 01:12.

Aug 15 2017

update manual to point to packages.lammps.org instead of rpm.lammps.org
cee87d7a54b5
·Axel Kohlmeyer on Aug 15 2017, 22:19.

Aug 14 2017

add comment to msi2lmp README about symmetry limitations
60e14f14906c
·Axel Kohlmeyer on Aug 14 2017, 14:54.

Aug 12 2017

fix incorrect preprocessor define for windows
81e7d4a94259
·Axel Kohlmeyer on Aug 12 2017, 06:35.

Aug 11 2017

Merge branch 'USER-DPD_kokkos' into USER-DPD_GBhacks as of patch 10Aug17
13b804eeeba5
·Tim Mattox on Aug 11 2017, 20:53.
patch 11Aug17
0b3f1b8a156d
·Steve Plimpton on Aug 11 2017, 20:19.
Merge branch 'master' into USER-DPD_kokkos as of patch 10Aug17
4041db8d1a74
·Tim Mattox on Aug 11 2017, 19:25.
Merge pull request #614 from akohlmey/fixes-for-stable
b209a4e246b5
·Steve Plimpton / GitHub on Aug 11 2017, 16:35.
fix bug with pair_modify <style> compute not triggering the correct global…
27553283c30e
·Axel Kohlmeyer on Aug 11 2017, 14:28.
trigger relink after package library build through updating the time stamp on…
df56b2d6a43a
·Axel Kohlmeyer on Aug 11 2017, 14:16.
make download function more resilient by also catching failed execution
c6d923b6c889
·Axel Kohlmeyer on Aug 11 2017, 03:15.
whitespace cleanup
6d24be8bb70f
·Axel Kohlmeyer on Aug 11 2017, 03:14.
patch 10Aug17
52bec0f380dd
·Steve Plimpton on Aug 11 2017, 00:44.

Aug 10 2017

add automatic triggering of review requests with a code owners file
8c16ea1bfca5
·Axel Kohlmeyer on Aug 10 2017, 21:58.
remove special_bonds extra keyword and refer to read_data and create_box instead
c8741f3a01a2
·Axel Kohlmeyer on Aug 10 2017, 21:12.
add more strict checking of data when parsing molecule files to detect format…
2a7d2dee3652
·Axel Kohlmeyer on Aug 10 2017, 20:49.
Merge pull request #27 from timattox/USER-DPD_kokkos_update
378989e06529
·Tim Mattox / GitHub on Aug 10 2017, 19:21.
Merge pull request #611 from akohlmey/final-tweaks
f68c6254d48d
·Steve Plimpton / GitHub on Aug 10 2017, 16:02.
More robust change from initial to target restraint centers in Colvars
da01be7c1857
·Giacomo Fiorin on Aug 10 2017, 15:22.
fall back to wget when curl is not available
146aa4cdbdd3
·Axel Kohlmeyer on Aug 10 2017, 15:05.
we need to override compiler flags in lib/voronoi/Install.py
2f3747eb6e6c
·Axel Kohlmeyer on Aug 10 2017, 14:34.
avoid writable string and deprecated implicit conversion warning
2bc6ad80d404
·Axel Kohlmeyer on Aug 10 2017, 13:45.
add some remarks about makefile settings on windows
f9a515efd37d
·Axel Kohlmeyer on Aug 10 2017, 13:24.
fix a header line formatting issue
5b557442093c
·Axel Kohlmeyer on Aug 10 2017, 13:21.
Revert "remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for…
0dc3cbaa8acc
·Axel Kohlmeyer on Aug 10 2017, 12:51.
when recomputing special bonds, make certain we do not shrink atom->maxspecial…
ce62c41252f6
·Axel Kohlmeyer on Aug 10 2017, 12:47.
remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for increased…
4e97b5750873
·Axel Kohlmeyer on Aug 10 2017, 11:46.
Merge pull request #609 from akohlmey/doc-changes-for-stable
7f437d769036
·Steve Plimpton / GitHub on Aug 10 2017, 01:37.
make the deprecation warning nicer looking
77a628e4effe
·Axel Kohlmeyer on Aug 10 2017, 01:13.
correctly use the term CUDA (instead of Cuda) when not referring to the KOKKOS…
f01103dd0885
·Axel Kohlmeyer on Aug 10 2017, 01:08.
rework section 4 (Packages) in the manual to match Install.py scripts
81f4d7ecb535
·Axel Kohlmeyer on Aug 10 2017, 01:07.

Aug 9 2017

add a deprecation warning to pair style meam and make the reax one consistent…
210a77c5a0ea
·Axel Kohlmeyer on Aug 9 2017, 22:36.
Merge pull request #25 from timattox/USER-DPD_GBhacks_cudafix
e86b139817fc
·Tim Mattox / GitHub on Aug 9 2017, 21:32.
Added references to GPU package citations
3e9b41c6b74d
·Trung Nguyen on Aug 9 2017, 17:09.
restore mpic++ makefile to resolve regression test failure
6780c7390736
·Axel Kohlmeyer on Aug 9 2017, 13:10.
updated comment for fix neb by steve
be25a7d9a424
·Axel Kohlmeyer on Aug 9 2017, 02:37.
Merge pull request #607 from akohlmey/final-changes-for-stable
691d1b730dce
·Steve Plimpton / GitHub on Aug 9 2017, 01:26.

Aug 8 2017

consistently use $(PYTHON) in the master makefile (which defaults to "python")
95ece8a6c01c
·Axel Kohlmeyer on Aug 8 2017, 23:03.
remove attempts to use urllib and use curl for all downloading. restore…
b7b1257b0146
·Axel Kohlmeyer on Aug 8 2017, 23:00.
rework Install.py for gpu library. make it consistent with other lib folders…
30431d4edb77
·Axel Kohlmeyer on Aug 8 2017, 22:57.
Remove redundant check in Makefile.kokkos
8a7a831bd6c0
·Stan Moore on Aug 8 2017, 20:57.
update README file for lib/mscg
c53a84a967c0
·Axel Kohlmeyer on Aug 8 2017, 19:55.
do not pollute global namespace by including mscg header in fix header
b7b62f6893c2
·Axel Kohlmeyer on Aug 8 2017, 19:20.
add local makefile overrides to be compatible with standard suffixes
d2b0c287d26e
·Axel Kohlmeyer on Aug 8 2017, 19:19.
more lib compilation updates
b3244f9c9807
·Axel Kohlmeyer on Aug 8 2017, 13:20.

Aug 7 2017

more lib installation cleanup
8bba29d91e11
·Axel Kohlmeyer on Aug 7 2017, 23:21.
revamp of library builds
135b1650f11c
·Axel Kohlmeyer on Aug 7 2017, 23:13.
Merge pull request #600 from akohlmey/install-and-docs-reviewed
0a54c34e34c2
·Steve Plimpton / GitHub on Aug 7 2017, 16:02.
Merge pull request #605 from rbberger/bash_on_windows
a8f6a95cba50
·Steve Plimpton / GitHub on Aug 7 2017, 16:00.
Adds BOW tutorial link in main menu
e0f9a7c34c39
·Richard Berger on Aug 7 2017, 06:06.
Added tutorial for using LAMMPS in Bash on Windows
aaf17bde3ff9
·Richard Berger on Aug 7 2017, 06:06.

Historymastera641289d5ba30cf60c0c6ff…

Aug 25 2017

Aug 23 2017

Aug 22 2017

Aug 21 2017

Aug 20 2017

Aug 19 2017

Aug 18 2017

Aug 17 2017

Aug 16 2017

Aug 15 2017

Aug 14 2017

Aug 12 2017

Aug 11 2017

Aug 10 2017

Aug 9 2017

Aug 8 2017

Aug 7 2017

History
mastera641289d5ba30cf60c0c6ff…