lammps/src
lammm-master-deprecateddf8af5e1d75b7e1c4fb32fa…

Mar 28 2016

update from trung with bugfixes for tersoff/sw and new tersoff/mod/gpu and…
7910ec32971f
·Axel Kohlmeyer on Mar 28 2016, 12:47.

Mar 26 2016

some more tweaking of the table inconsistency warnings output text
349a6c50210d
·Axel Kohlmeyer on Mar 26 2016, 03:16.
add additional sanity check to reading polymorphic potential file
e2a42cf15cc4
·Axel Kohlmeyer on Mar 26 2016, 00:38.

Mar 25 2016

reformat warning about inexact r values.
92c812019a24
·Axel Kohlmeyer on Mar 25 2016, 23:09.
add a bond_write command to write out a table for bond_style table
b096069daf3c
·Axel Kohlmeyer on Mar 25 2016, 23:08.
add check for incomplete data to bond_style table. guess r0, if not given
d436d96be3f2
·Axel Kohlmeyer on Mar 25 2016, 23:07.
output dependencies only for accepted extensions, provide strdup()
ddcafcf9f88d
·Axel Kohlmeyer on Mar 25 2016, 20:25.
make table inconsistency warnings more informative
4c7ef3678317
·Axel Kohlmeyer on Mar 25 2016, 19:39.
we don't need this header
929a50be8179
·Axel Kohlmeyer on Mar 25 2016, 19:38.
since we are more paranoid about accuracy of tables in pair table, we should…
f91aefae50a1
·Axel Kohlmeyer on Mar 25 2016, 19:38.
since the group is ignored for fix ave/time, we can allow dynamic groups
e5ac5440a894
·Axel Kohlmeyer on Mar 25 2016, 19:37.
remove pair style comb/omp when installing KOKKOS
ee0226226194
·Axel Kohlmeyer on Mar 25 2016, 01:11.
add test to pair style table to check for completeness of data
bbe60d9a4d0a
·Axel Kohlmeyer on Mar 25 2016, 01:10.

Mar 24 2016

correct string constant syntax error
0ea702cb6a59
·Axel Kohlmeyer on Mar 24 2016, 04:35.
remove some dead code
210e9f6475ef
·Axel Kohlmeyer on Mar 24 2016, 04:35.

Mar 23 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
0293603fc2e8
·Axel Kohlmeyer on Mar 23 2016, 11:18.

Mar 22 2016

detect if an outdated version of a polymorphic potential file is read
68d7102de76a
·Axel Kohlmeyer on Mar 22 2016, 15:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14780 f3b2605a-c512-4ea7…
c57e61a51f02
·sjplimp on Mar 22 2016, 14:47.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14779 f3b2605a-c512-4ea7…
c1c464d0335d
·sjplimp on Mar 22 2016, 14:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14777 f3b2605a-c512-4ea7…
4dec943a5e0e
·sjplimp on Mar 22 2016, 14:44.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14776 f3b2605a-c512-4ea7…
40a438575d6f
·sjplimp on Mar 22 2016, 14:44.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14773 f3b2605a-c512-4ea7…
8f3d0f743e69
·sjplimp on Mar 22 2016, 14:42.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14772 f3b2605a-c512-4ea7…
89e3f5b5a2c4
·sjplimp on Mar 22 2016, 14:28.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14771 f3b2605a-c512-4ea7…
5f6a4fb5d8ba
·sjplimp on Mar 22 2016, 14:27.
remove dead code
89e9c83272d6
·Axel Kohlmeyer on Mar 22 2016, 12:19.
need to purge USER-INTEL specific verlet integrator variants
6fa71fe66d5a
·Axel Kohlmeyer on Mar 22 2016, 11:29.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
8c56f954bc96
·Axel Kohlmeyer on Mar 22 2016, 11:26.
correct NULL pointer dereference in parallel runs
ed3ced9c135b
·Axel Kohlmeyer on Mar 22 2016, 04:47.
don't need to check atom->x for being NULL
ba5694c23d3c
·Axel Kohlmeyer on Mar 22 2016, 03:34.
avoid memory overrun in dump h5md
855bec24e1e0
·Axel Kohlmeyer on Mar 22 2016, 03:20.
remove unneeded class member
88ac0c3fe3bd
·Axel Kohlmeyer on Mar 22 2016, 03:17.
fix typo
4b58079a0822
·Axel Kohlmeyer on Mar 22 2016, 03:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14768 f3b2605a-c512-4ea7…
eda01bfd1aab
·sjplimp on Mar 22 2016, 01:19.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14767 f3b2605a-c512-4ea7…
86fc7d455cac
·sjplimp on Mar 22 2016, 01:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14766 f3b2605a-c512-4ea7…
009f3564e0e0
·sjplimp on Mar 22 2016, 01:16.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14765 f3b2605a-c512-4ea7…
b50f71cd96d6
·sjplimp on Mar 22 2016, 01:15.

Mar 21 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14760 f3b2605a-c512-4ea7…
a3ad5b65d3a6
·sjplimp on Mar 21 2016, 17:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14756 f3b2605a-c512-4ea7…
36776f425b93
·sjplimp on Mar 21 2016, 17:01.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14755 f3b2605a-c512-4ea7…
784d8cc2f8a0
·sjplimp on Mar 21 2016, 16:55.
Allowing read_restart to use suffix style with pair style, etc
6e3ea06b1173
·stamoor on Mar 21 2016, 15:51.
Allowing read_restart to use suffix style with avec
1901b7b33e3b
·stamoor on Mar 21 2016, 15:44.
correct voro++ URL in another location
2c3e0b69a09b
·Axel Kohlmeyer on Mar 21 2016, 11:56.

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.

lammps/srclammm-master-deprecateddf8af5e1d75b7e1c4fb32fa…

Mar 28 2016

Mar 26 2016

Mar 25 2016

Mar 24 2016

Mar 23 2016

Mar 22 2016

Mar 21 2016

Mar 20 2016

Mar 19 2016

Mar 18 2016

Mar 17 2016

Mar 16 2016

Mar 15 2016

Mar 14 2016

Mar 13 2016

Mar 11 2016

Mar 10 2016

Mar 9 2016

Mar 8 2016

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Mar 4 2016

Mar 3 2016

lammps/src
lammm-master-deprecateddf8af5e1d75b7e1c4fb32fa…