Diffusion lammps (efficient_neuronet) History

lammps/src
efficient_neuronet10435ca8dcc7743c7c75707…

Mar 20 2016

make fix reax/c/species compatible with rerun
64281d011d5d
·Axel Kohlmeyer on Mar 20 2016, 03:32.
avoid uninitialized stack variables
c36bd07ff84d
·Axel Kohlmeyer on Mar 20 2016, 03:32.
plug two memory leaks in USER-REAXC
8bde01547443
·Axel Kohlmeyer on Mar 20 2016, 03:32.
fix cut-n-paste issue in fix pour
30d1e018e1ab
·Axel Kohlmeyer on Mar 20 2016, 02:32.
fix bug in fix pour due to bad comparison for floating point numbers
a594a1d6702b
·Axel Kohlmeyer on Mar 20 2016, 02:32.

Mar 19 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
56372120b65b
·Axel Kohlmeyer on Mar 19 2016, 11:16.

Mar 18 2016

Christian's kokkos patch that allows concurrent host and device threading
042f50ac9c28
·stamoor on Mar 18 2016, 15:50.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
87df1f2fe079
·Axel Kohlmeyer on Mar 18 2016, 14:05.
bugfix from lammps-users for processors command
4cc482fd9bc6
·Axel Kohlmeyer on Mar 18 2016, 13:58.

Mar 17 2016

simplify makefiles with fastdep enabled
233f1eb3b1af
·Axel Kohlmeyer on Mar 17 2016, 23:30.
make .gitignore properly only ignore local copies of package files
bf3e84ae7e8b
·Axel Kohlmeyer on Mar 17 2016, 13:57.

Mar 16 2016

more updates to .gitignore
e80137ece738
·Axel Kohlmeyer on Mar 16 2016, 17:12.
we should use 64-bit memalign by default to be compatible with USER-INTEL
0152ea9ad041
·Axel Kohlmeyer on Mar 16 2016, 16:23.
forgot to allocate result vector
e9f21ef19056
·Axel Kohlmeyer on Mar 16 2016, 04:00.
added a compute pe/mol/tally tallying evdwl/ecoul for inter/intra molecular…
f659311ab90b
·Axel Kohlmeyer on Mar 16 2016, 03:39.

Mar 15 2016

pair style rebo/morse makes no sense. removed.
d4f56129049c
·Axel Kohlmeyer on Mar 15 2016, 22:27.
Integrate AIREBO-M by merging it into regular AIREBO and building wrapper…
906ebc261e71
·Axel Kohlmeyer on Mar 15 2016, 21:39.
prepare for merging in AIREBO-M code
1a9f4dbcef0b
·Axel Kohlmeyer on Mar 15 2016, 19:37.
it is bad practice to overwrite members from other classes, and not needed here…
21163ae28b36
·Axel Kohlmeyer on Mar 15 2016, 16:49.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
c874ec86dfc6
·Axel Kohlmeyer on Mar 15 2016, 11:33.
remove debug printf()s.
5d2a0214fa3c
·Axel Kohlmeyer on Mar 15 2016, 00:54.

Mar 14 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14749 f3b2605a-c512-4ea7…
a59445d4b78d
·sjplimp on Mar 14 2016, 20:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14745 f3b2605a-c512-4ea7…
61c0608ffa7e
·sjplimp on Mar 14 2016, 19:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14744 f3b2605a-c512-4ea7…
16b9206d9897
·sjplimp on Mar 14 2016, 19:44.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14740 f3b2605a-c512-4ea7…
e02c66b932db
·sjplimp on Mar 14 2016, 19:40.

Mar 13 2016

correctly identify rigid and rigid/small derived fixes in compute */rigid
ef01d1b84078
·Axel Kohlmeyer on Mar 13 2016, 12:04.
add a compute bond that allows accessing per sub-style bond energies.
b154a21d50d6
·Axel Kohlmeyer on Mar 13 2016, 02:25.

Mar 11 2016

adapt attribution to usual LAMMPS style
ca56f521f43c
·Axel Kohlmeyer on Mar 11 2016, 23:00.
Merge branch 'pair-morse-smooth-linear-omp' of https://github.
c80fb4b8ea06
·Axel Kohlmeyer on Mar 11 2016, 22:54.
Done making changes.
b6355a077241
·Stefan Paquay on Mar 11 2016, 22:39.
fix bug in lj/charmm/coul/charmm reported on lammps-users
e58b10fa8121
·Axel Kohlmeyer on Mar 11 2016, 14:45.
adapt personal makefiles to the new location of fastdep
b0ffa46a3bb9
·Axel Kohlmeyer on Mar 11 2016, 12:48.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1cf0e40793db
·Axel Kohlmeyer on Mar 11 2016, 12:45.
fix parallel deadlock bug in dvd and xtc dumps with > 2^31 timesteps reported…
dd738827fab3
·Axel Kohlmeyer on Mar 11 2016, 04:43.

Mar 10 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14737 f3b2605a-c512-4ea7…
7c9022e3d5c4
·sjplimp on Mar 10 2016, 17:56.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14736 f3b2605a-c512-4ea7…
f5ceb5b292fd
·sjplimp on Mar 10 2016, 17:34.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14735 f3b2605a-c512-4ea7…
109b9bab2811
·sjplimp on Mar 10 2016, 17:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14734 f3b2605a-c512-4ea7…
f620bcc4f97f
·sjplimp on Mar 10 2016, 17:30.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
b92e2cc67737
·Axel Kohlmeyer on Mar 10 2016, 14:44.
simplify .gitignore for packages with suffixes.
169a02118da8
·Axel Kohlmeyer on Mar 10 2016, 14:28.

Mar 9 2016

cleaner form of handling nlocal=0 when checking for NaN coordinates
24723b2e1c5f
·Axel Kohlmeyer on Mar 9 2016, 17:32.
add support for CUDA_DIR
128f28b2cc1b
·Axel Kohlmeyer on Mar 9 2016, 03:42.

Mar 8 2016

Merge branch 'merge-pull-35' into lammps-icms
978d5786ce4c
·Axel Kohlmeyer on Mar 8 2016, 16:53.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2762a07efdb4
·Axel Kohlmeyer on Mar 8 2016, 13:41.
adapt fastdep compatible makefiles to new version
c0289662f525
·Axel Kohlmeyer on Mar 8 2016, 13:33.

Mar 7 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14726 f3b2605a-c512-4ea7…
ee1805538c77
·sjplimp on Mar 7 2016, 18:34.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14725 f3b2605a-c512-4ea7…
f4ac444db294
·sjplimp on Mar 7 2016, 18:30.

Mar 6 2016

one more makefile to be converted to fastdep for use with rpm builds
98633cfa6ac2
·Axel Kohlmeyer on Mar 6 2016, 17:44.
convert more makefiles to using fastdep. some cleanups.
8b57a67a35e5
·Axel Kohlmeyer on Mar 6 2016, 17:28.
enable using fastdep
a3989db1f4dc
·Axel Kohlmeyer on Mar 6 2016, 17:05.
remove customization no longer needed when using fastdep
116403443ad2
·Axel Kohlmeyer on Mar 6 2016, 17:05.
use the new fastdep tool for dependencies
749ac0560f7e
·Axel Kohlmeyer on Mar 6 2016, 16:55.

Mar 5 2016

Merge branch 'lammps-icms' into merge-pull-35
581aec69a74f
·Axel Kohlmeyer on Mar 5 2016, 21:40.
make logic of code more obvious
631c124828cd
·Axel Kohlmeyer on Mar 5 2016, 13:29.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
518e082bfdfc
·Axel Kohlmeyer on Mar 5 2016, 13:06.

Mar 4 2016

Fixing Kokkos bugs
d6a67c284913
·stamoor on Mar 4 2016, 18:32.

Mar 3 2016

no Install.sh file needed for a regular package with no dependencies
8574d6ae5117
·Axel Kohlmeyer on Mar 3 2016, 22:29.
whitespace cleanup
8bce407ab5e2
·Axel Kohlmeyer on Mar 3 2016, 22:19.
dead code removal and include file/header cleanup
c144dd976586
·Axel Kohlmeyer on Mar 3 2016, 22:16.
Forgot to add manifold_factory.cpp
f0e316fa243c
·Stefan Paquay on Mar 3 2016, 21:28.
Changed some things.
030f98e98a2a
·Stefan Paquay on Mar 3 2016, 21:13.
Removed dzugatov-related files from wrong branch.
f0b20ceda136
·Stefan Paquay on Mar 3 2016, 17:40.
Merge branch 'add-user-manifold' of github.com:Pakketeretet2/lammps into add…
69cf7b96ff72
·Stefan Paquay on Mar 3 2016, 17:37.
Merge branch 'lammps-icms' of https://github.com/lammps/lammps into add-user…
0d630f16753f
·Stefan Paquay on Mar 3 2016, 17:36.
started working on pair_dzugatov files
66373d4d4e83
·Stefan Paquay on Mar 3 2016, 16:23.
removed some unnecessary files before merge.
739825134d1d
·Stefan Paquay on Mar 3 2016, 00:06.
Added user-manifold package.
889fda57feea
·Stefan Paquay on Mar 3 2016, 00:04.

Mar 2 2016

Merge branch 'merge-pull-33' into lammps-icms
bc900935fdaf
·Axel Kohlmeyer on Mar 2 2016, 23:46.
Merge branch 'master' of https://github.com/crtrott/lammps into merge-pull-33
ffd213d9fd8d
·Axel Kohlmeyer on Mar 2 2016, 23:45.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
6e327ee1b361
·Axel Kohlmeyer on Mar 2 2016, 23:38.
Kokkos: fix missing namespace start in LJ2 class2 pair styles
9807c6fb5a4b
·crtrott on Mar 2 2016, 00:30.
Kokkos: fix verlet_kokkos if no pair style is used
ca39c079865e
·crtrott on Mar 2 2016, 00:29.

Mar 1 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14716 f3b2605a-c512-4ea7…
19d769ac45f9
·sjplimp on Mar 1 2016, 23:56.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14715 f3b2605a-c512-4ea7…
ef273d309551
·sjplimp on Mar 1 2016, 23:56.
Merge remote-tracking branch 'main/master'
b01892757ad1
·crtrott on Mar 1 2016, 22:04.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14710 f3b2605a-c512-4ea7…
1145d82222c4
·sjplimp on Mar 1 2016, 21:47.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14705 f3b2605a-c512-4ea7…
45d25c6154f6
·sjplimp on Mar 1 2016, 21:42.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14704 f3b2605a-c512-4ea7…
a3b0234a6a1b
·sjplimp on Mar 1 2016, 21:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14702 f3b2605a-c512-4ea7…
6e2893c76858
·sjplimp on Mar 1 2016, 21:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14699 f3b2605a-c512-4ea7…
ee19043605a9
·sjplimp on Mar 1 2016, 21:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14698 f3b2605a-c512-4ea7…
0bf65758e844
·sjplimp on Mar 1 2016, 21:35.
Kokkos: make lammps instantiate a kokkos atom_vec style if kokkos on
35c29a061041
·crtrott on Mar 1 2016, 20:21.
Kokkos: improper_harmonic: make reallocation check size first
29de3e2403be
·crtrott on Mar 1 2016, 20:19.
KOKKOS: fixing an issue in atom_vect styles with missing modify statements
e3fa5bfd4f87
·crtrott on Mar 1 2016, 20:18.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14697 f3b2605a-c512-4ea7…
7642bc177506
·sjplimp on Mar 1 2016, 19:41.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
5ee04e33b1d5
·Axel Kohlmeyer on Mar 1 2016, 19:29.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14696 f3b2605a-c512-4ea7…
d1a65e5f6a68
·sjplimp on Mar 1 2016, 19:22.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14695 f3b2605a-c512-4ea7…
23ab6d4c0c48
·sjplimp on Mar 1 2016, 17:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14694 f3b2605a-c512-4ea7…
bb0e8a114fae
·sjplimp on Mar 1 2016, 01:39.
Kokkos: fix some bonded interactions to work with /kk/host
ceb9f09e29d3
·crtrott on Mar 1 2016, 00:22.

Feb 29 2016

fixed problem with exclusion
b2e792d6ac80
·athomps on Feb 29 2016, 23:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14692 f3b2605a-c512-4ea7…
855e8ec7017f
·sjplimp on Feb 29 2016, 16:36.
need to manually touch neighbor.cpp for packages providing custom neighbor…
f37a13e6b0f9
·Axel Kohlmeyer on Feb 29 2016, 15:41.
remove redundant entry
dd11c888af34
·Axel Kohlmeyer on Feb 29 2016, 13:54.

Feb 28 2016

update .gitignore for new packages and styles
d6cfa07d3a96
·Axel Kohlmeyer on Feb 28 2016, 18:35.
update machine g++ for new dependency generation
0568dd760f40
·Axel Kohlmeyer on Feb 28 2016, 18:26.
properly support mode SUMSQ and AVESQ in compute reduce/region
9f8d3e998851
·Axel Kohlmeyer on Feb 28 2016, 17:16.
correct bug in compute reduce/region reported by "maksim" on lammps-users
794cc332ac4a
·Axel Kohlmeyer on Feb 28 2016, 17:13.
merge colvars updates as of feb 28th
ebd41bc07fc2
·Axel Kohlmeyer on Feb 28 2016, 16:16.
convert machines "mpi" and "serial" to new dependency handling
56517813968d
·Axel Kohlmeyer on Feb 28 2016, 15:02.

lammps/srcefficient_neuronet10435ca8dcc7743c7c75707…

Mar 20 2016

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Feb 28 2016

lammps/src
efficient_neuronet10435ca8dcc7743c7c75707…