Diffusion lammps (master) History

lammps/src
master39cec5cc191e7a789dbc36d…

Aug 28 2016

optimize twobody term by passing a const reference instead of a pointer
4a7d389f42a4
·Axel Kohlmeyer on Aug 28 2016, 04:52.
updated and slightly refactored tabulation for vashishta pair style
3ca518703c83
·Axel Kohlmeyer on Aug 28 2016, 04:36.
Merge branch 'optimized_vashishta' of https://github.com/andeplane/lammps into…
67ded259f270
·Axel Kohlmeyer on Aug 28 2016, 02:48.

Aug 27 2016

small cleanup and generalization of fix flow/gauss
e017b3389839
·Axel Kohlmeyer on Aug 27 2016, 23:32.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
442fedb2a5fe
·Axel Kohlmeyer on Aug 27 2016, 16:34.
enforce C or POSIX locale in all shell scripts and turn of enforced global grep…
84d0bed33b56
·Axel Kohlmeyer on Aug 27 2016, 16:34.
fix bugs in the automated python 3 compatibility conversion
b6a677ad7c08
·Axel Kohlmeyer on Aug 27 2016, 00:03.

Aug 26 2016

Added check for undefined hbonds
646d5bb1b9aa
·athomps on Aug 26 2016, 22:03.
Adding Kokkos warning
5348c1c70fe7
·stamoor on Aug 26 2016, 20:37.
update .gitignore for most recent changes
0092be084785
·Axel Kohlmeyer on Aug 26 2016, 20:31.
Adding Kokkos warning
56628fe2b643
·stamoor on Aug 26 2016, 20:17.
Cleaning up code
8a7fecbd9122
·stamoor on Aug 26 2016, 18:32.
Fixing Kokkos memory issue
33661364938f
·stamoor on Aug 26 2016, 17:43.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1ccda0261e9b
·Axel Kohlmeyer on Aug 26 2016, 12:22.
address issues detected by coverity scan
1825f12c2931
·Axel Kohlmeyer on Aug 26 2016, 07:35.

Aug 25 2016

Fixing compiler warning
bfb01b84e6a6
·stamoor on Aug 25 2016, 18:59.
remove vector/array declarating in compute styles that shadow compute.h members
bcb85aed6c27
·Axel Kohlmeyer on Aug 25 2016, 13:03.
Merge branch 'find_with_null' of https://github.com/andeplane/lammps into merge…
6a21d62c3ff9
·Axel Kohlmeyer on Aug 25 2016, 11:37.
find functions in atom.cpp checks for id/name being NULL
f7e741f34439
·Anders Hafreager on Aug 25 2016, 11:35.
Merge branch 'find_with_null' of https://github.com/andeplane/lammps into merge…
b76dc86f05d1
·Axel Kohlmeyer on Aug 25 2016, 11:33.
Fixed so we test for compute,fix and variable id's being NULL in find_ functions
12e1857e3046
·Anders Hafreager on Aug 25 2016, 10:57.
remove dependency on python-future module and avoid clashes with str()
99b93fa62c46
·Axel Kohlmeyer on Aug 25 2016, 06:09.
fix bug in reserving sufficient space for special atoms
224c43709519
·Axel Kohlmeyer on Aug 25 2016, 05:30.
silence warnings about order of pointers in the initializer
d71565b77bb3
·Axel Kohlmeyer on Aug 25 2016, 05:28.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
4b0bef97187c
·Axel Kohlmeyer on Aug 25 2016, 05:18.
fix memory leak in compute omega/chunk
e8d034250370
·Axel Kohlmeyer on Aug 25 2016, 05:12.
Merge branch 'merge-pull-140' into lammps-icms
998fa338f1cb
·Axel Kohlmeyer on Aug 25 2016, 00:15.

Aug 24 2016

simplify fix bond/create code a little more
be732e60989f
·Axel Kohlmeyer on Aug 24 2016, 23:06.
merged, small bugs fixed
c3ddb9eae91c
·aaramoon on Aug 24 2016, 17:07.
Fixed initialization of arrays in computes
5d993cfe7438
·Anders Hafreager on Aug 24 2016, 17:06.
Fixed initialization of arrays in computes
4e27bb8fdbb4
·Anders Hafreager on Aug 24 2016, 16:50.
Merge branch 'merge-pull-140' of https://github.com/akohlmey/lammps into…
ceb4ba09196e
·aaramoon on Aug 24 2016, 16:44.
Fixed initialization of arrays in computes
5392cfa2d92f
·Anders Hafreager on Aug 24 2016, 16:38.
Fixed initialization of arrays in computes
6bdbb21eb7b7
·Anders Hafreager on Aug 24 2016, 16:24.
Fixed initialization of arrays in computes
8c674019a5b8
·Anders Hafreager on Aug 24 2016, 16:16.
Fixed initialization of arrays in computes
0ef26d0ca003
·Anders Hafreager on Aug 24 2016, 16:06.
Fixed initialization of arrays in computes
3830b3c810c1
·Anders Hafreager on Aug 24 2016, 16:03.
Fixed initialization of arrays in computes
a57436037257
·Anders Hafreager on Aug 24 2016, 15:57.
memory leak fixed
958293f640a4
·aaramoon on Aug 24 2016, 15:19.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
57fb84393a7a
·Axel Kohlmeyer on Aug 24 2016, 13:49.
significant refactoring of argument parsing and checking in fix bond/create
93b8d00a5946
·Axel Kohlmeyer on Aug 24 2016, 02:24.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15493 f3b2605a-c512-4ea7…
647ffab74fc7
·sjplimp on Aug 24 2016, 00:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15491 f3b2605a-c512-4ea7…
1e1f68c30d4b
·sjplimp on Aug 24 2016, 00:41.
remove xxxdynflag. we will check on pointers being valid instead.
8465b417f6b9
·Axel Kohlmeyer on Aug 24 2016, 00:33.
refactoring of TypeDetector class
f4a89d56fcf9
·Axel Kohlmeyer on Aug 24 2016, 00:32.
add new test stringstyle() for identify variable styles that return stored…
bc0864e2d3be
·Axel Kohlmeyer on Aug 24 2016, 00:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15489 f3b2605a-c512-4ea7…
7bf1d9b40fe1
·sjplimp on Aug 24 2016, 00:17.

Aug 23 2016

various small cleanup steps to dynamic type selection for…
bddb31ea43d0
·Axel Kohlmeyer on Aug 23 2016, 22:29.
Merge branch 'fix_bond_create_update' of https://github.com/aminaramoon/lammps…
62eeed768bde
·Axel Kohlmeyer on Aug 23 2016, 21:47.
memory leak resolved
49597fa96025
·aaramoon on Aug 23 2016, 21:32.
silence compiler warning
bd258d676807
·Axel Kohlmeyer on Aug 23 2016, 21:28.
correct include files format and add missing string.h
9f1759481b3c
·Axel Kohlmeyer on Aug 23 2016, 19:24.
Merge branch 'add-fix-gaussFlow' of https://github.com/sstrong99/lammps into…
d08e79702603
·Axel Kohlmeyer on Aug 23 2016, 19:18.
revised fix_flow_gauss
6c927a419da4
·Steven Strong on Aug 23 2016, 18:11.
revised fix_flow_gauss
690158939564
·Steven Strong on Aug 23 2016, 18:10.
Fixing Kokkos output for number of OpenMP threads
d007faca515f
·stamoor on Aug 23 2016, 18:07.
Fixing bug on Macs
89fc866ba7a4
·stamoor on Aug 23 2016, 17:45.
revised fix_flow_gauss
06996d7782d9
·Steven Strong on Aug 23 2016, 17:38.
revised fix_flow_gauss
2e7404c96c42
·Steven Strong on Aug 23 2016, 17:38.
revised fix_flow_gauss
3309e9d3baf9
·Steven Strong on Aug 23 2016, 17:33.
enum added in type detector
a2e882daa290
·aaramoon on Aug 23 2016, 16:52.
correction made
d1ba974fa8ee
·aaramoon on Aug 23 2016, 16:50.
minor cleanup and compiler warning silencing
29ae1bbca86a
·Axel Kohlmeyer on Aug 23 2016, 04:35.
Merge branch 'initialize_pointers' of https://github.com/andeplane/lammps into…
bbf1dcd9db24
·Axel Kohlmeyer on Aug 23 2016, 04:23.

Aug 22 2016

Added fix_gaussflow
95755ba8b2e9
·Steven Strong on Aug 22 2016, 23:47.
restore accidentally deleted error message.
f83f88d736d7
·Axel Kohlmeyer on Aug 22 2016, 22:28.
Removed if tests in destructor. Also NULLing pointers in destructors
68c4a8c2f1cf
·Anders Hafreager on Aug 22 2016, 12:42.
Initialize pointers to zero before anything else in fix_ave_chunk.cpp
ae2bfec83d97
·Anders Hafreager on Aug 22 2016, 10:13.
Added curly brackets and spaces for better code readability
97ffbb68fd89
·Anders Hafreager on Aug 22 2016, 07:55.
Fixed so tabulated pair_vashishta uses same pair_modify command style as other…
001c559a261b
·Anders Hafreager on Aug 22 2016, 07:51.

Aug 21 2016

correct bug in tracking atom->nlocal vs. atom->nmax when allocating pbc…
45a2dd36d0f0
·Axel Kohlmeyer on Aug 21 2016, 17:18.
fix bug in recent dump changes for -DLAMMPS_BIGBIG
a50793687861
·Axel Kohlmeyer on Aug 21 2016, 17:17.
Merge branch 'valgrind_errors' of https://github.com/rbberger/lammps into merge…
2dd61ffedae2
·Axel Kohlmeyer on Aug 21 2016, 17:02.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
ebbed707c6cf
·Axel Kohlmeyer on Aug 21 2016, 17:00.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15483 f3b2605a-c512-4ea7…
d4891754c862
·sjplimp on Aug 21 2016, 00:42.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15481 f3b2605a-c512-4ea7…
6ccf4b452592
·sjplimp on Aug 21 2016, 00:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15480 f3b2605a-c512-4ea7…
bfba361f65f2
·sjplimp on Aug 21 2016, 00:22.

Aug 17 2016

fix_bond_create_updated
180776e4f702
·aaramoon on Aug 17 2016, 16:12.
fix indexing bugs in accessing compute and fix labels in fix ave/histo
579c52771813
·Axel Kohlmeyer on Aug 17 2016, 05:54.
Remembering to clean up memory with new arrays in vashishta.
a27c2759b488
·Anders Hafreager on Aug 17 2016, 05:29.
Added 3-body neighbor list building for faster short range 3 body forces.
233a1c3e84a3
·Anders Hafreager on Aug 17 2016, 05:28.
Added tabulated version of vashishta potential
08228bd62d12
·Anders Hafreager on Aug 17 2016, 04:53.

Aug 16 2016

Remove memory leak and unnecessary allocation
c998f7b81fb7
·Richard Berger on Aug 16 2016, 04:51.
Add missing initialization
054256cf0a85
·Richard Berger on Aug 16 2016, 04:14.

Aug 14 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
27d36f3f145b
·Axel Kohlmeyer on Aug 14 2016, 12:15.

Aug 13 2016

correct small (but harmless) logic error.
ac6f4f8a5672
·Axel Kohlmeyer on Aug 13 2016, 16:53.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15474 f3b2605a-c512-4ea7…
650359087584
·sjplimp on Aug 13 2016, 16:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15473 f3b2605a-c512-4ea7…
2c9eef57d06a
·sjplimp on Aug 13 2016, 16:49.
update colvars to version 2016-08-10
eba3ad9abb37
·Axel Kohlmeyer on Aug 13 2016, 13:24.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
e338a2f38619
·Axel Kohlmeyer on Aug 13 2016, 12:54.
silence warnings about cases, that cannot happen
60bf26bad9c6
·Axel Kohlmeyer on Aug 13 2016, 07:59.
fix bug found by coverity scan
63b41cb1390a
·Axel Kohlmeyer on Aug 13 2016, 07:58.

Aug 12 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15470 f3b2605a-c512-4ea7…
ff933712b73f
·sjplimp on Aug 12 2016, 16:33.

Aug 11 2016

remove duplicated statement
bc7c97b88231
·Axel Kohlmeyer on Aug 11 2016, 13:30.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
c6ef337b2eb0
·Axel Kohlmeyer on Aug 11 2016, 13:28.
improve the weight assignment algorithm for compute time based balancing
2b052c2a9c8e
·Axel Kohlmeyer on Aug 11 2016, 02:52.

Aug 10 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15468 f3b2605a-c512-4ea7…
639ea6c39647
·sjplimp on Aug 10 2016, 16:59.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
aef16fed2a27
·Axel Kohlmeyer on Aug 10 2016, 13:26.

Aug 9 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15465 f3b2605a-c512-4ea7…
de2b6cf6bde1
·sjplimp on Aug 9 2016, 22:45.
perform stage 2 of python2/3 compatibility conversion with futurize
8d2fc6b14f39
·Axel Kohlmeyer on Aug 9 2016, 22:00.

lammps/srcmaster39cec5cc191e7a789dbc36d…

Aug 28 2016

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Aug 9 2016

lammps/src
master39cec5cc191e7a789dbc36d…