Diffusion lammps (runner) History

History
runner823cc16bdf78a842cffbd76…

Oct 22 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
823cc16bdf78
·Axel Kohlmeyer on Oct 22 2015, 14:17.
Fixed problem with box flips under NVT
066e7598c9b6
·athomps on Oct 22 2015, 01:20.
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d75b4730d9b6
·sjplimp on Oct 22 2015, 01:17.
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7a68ceb57a2d
·sjplimp on Oct 22 2015, 01:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14158 f3b2605a-c512-4ea7…
e512ca27a7e6
·sjplimp on Oct 22 2015, 01:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14157 f3b2605a-c512-4ea7…
46e7b6417603
·sjplimp on Oct 22 2015, 01:13.

Oct 21 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14156 f3b2605a-c512-4ea7…
4ce32a301c7d
·sjplimp on Oct 21 2015, 23:23.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14155 f3b2605a-c512-4ea7…
bc1cf9965e75
·sjplimp on Oct 21 2015, 23:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14153 f3b2605a-c512-4ea7…
069e25a84b57
·sjplimp on Oct 21 2015, 23:01.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14152 f3b2605a-c512-4ea7…
a2604e221e48
·sjplimp on Oct 21 2015, 23:01.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14151 f3b2605a-c512-4ea7…
5775cf2f9355
·sjplimp on Oct 21 2015, 23:00.
''
636a6903dbbc
·sjplimp on Oct 21 2015, 22:53.
''
219997462e60
·sjplimp on Oct 21 2015, 22:53.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14148 f3b2605a-c512-4ea7…
50733f2482ae
·sjplimp on Oct 21 2015, 22:18.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14147 f3b2605a-c512-4ea7…
3830813864c4
·sjplimp on Oct 21 2015, 21:58.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14145 f3b2605a-c512-4ea7…
869b8f9d3ac6
·sjplimp on Oct 21 2015, 21:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14144 f3b2605a-c512-4ea7…
87ae4919a958
·sjplimp on Oct 21 2015, 21:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14143 f3b2605a-c512-4ea7…
1953fd7feea0
·sjplimp on Oct 21 2015, 21:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14142 f3b2605a-c512-4ea7…
7163eaf6005f
·sjplimp on Oct 21 2015, 21:42.
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bc33be3ede3f
·sjplimp on Oct 21 2015, 21:41.
''
1a488ad50aaa
·sjplimp on Oct 21 2015, 21:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14139 f3b2605a-c512-4ea7…
8a10c55a3b2c
·sjplimp on Oct 21 2015, 21:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14138 f3b2605a-c512-4ea7…
abe4c06219b8
·sjplimp on Oct 21 2015, 21:34.
''
cb6baee0b1e3
·sjplimp on Oct 21 2015, 21:30.
''
a5abe2a3301e
·sjplimp on Oct 21 2015, 21:30.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14135 f3b2605a-c512-4ea7…
b036260091bd
·sjplimp on Oct 21 2015, 21:28.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14134 f3b2605a-c512-4ea7…
d145ae099ed8
·sjplimp on Oct 21 2015, 21:27.
''
45e18fe12868
·sjplimp on Oct 21 2015, 20:53.
''
2ea1457e5c5b
·sjplimp on Oct 21 2015, 20:53.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14131 f3b2605a-c512-4ea7…
cd078405e003
·sjplimp on Oct 21 2015, 20:52.
''
c4af165bbaee
·sjplimp on Oct 21 2015, 20:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14129 f3b2605a-c512-4ea7…
ef82677cb25c
·sjplimp on Oct 21 2015, 20:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7…
9a878cdd6718
·sjplimp on Oct 21 2015, 20:29.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14127 f3b2605a-c512-4ea7…
ddfb996d8e3f
·sjplimp on Oct 21 2015, 20:16.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14126 f3b2605a-c512-4ea7…
b2c2e38ba396
·sjplimp on Oct 21 2015, 20:09.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
4006a3302abd
·Axel Kohlmeyer on Oct 21 2015, 12:25.
Added vashishta to USER-OMP from Axel
bf26b12668a4
·athomps on Oct 21 2015, 05:57.
track return status of various shell commands and print suitable warnings
0f314107f14c
·Axel Kohlmeyer on Oct 21 2015, 00:00.

Oct 20 2015

remove REAX package from build system
ccbe91d2e357
·Axel Kohlmeyer on Oct 20 2015, 20:40.
add documentation for vashishta/omp pair style
f8f7554fd567
·Axel Kohlmeyer on Oct 20 2015, 20:37.
remove REAX package and references to it in the documentation
c6e41c4a32c5
·Axel Kohlmeyer on Oct 20 2015, 20:37.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
8a0500fb1caa
·Axel Kohlmeyer on Oct 20 2015, 13:03.

Oct 19 2015

fix typo in previous commit
126319d37477
·Axel Kohlmeyer on Oct 19 2015, 23:07.
make certain that all per-dump data is consistently initialized when the dump…
dd4ee4aec732
·Axel Kohlmeyer on Oct 19 2015, 20:14.
Added Vashishta potential
a38f111b9c93
·athomps on Oct 19 2015, 19:23.
Added Xiong's name and cleaned up code
45a91eaded08
·athomps on Oct 19 2015, 19:20.
Made molecule ID for molecule group to minus 1
7b16c435b6c2
·athomps on Oct 19 2015, 19:19.
flag read-only string as const
b6d526e4f622
·Axel Kohlmeyer on Oct 19 2015, 12:35.

Oct 17 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2dc07ae62e5f
·Axel Kohlmeyer on Oct 17 2015, 12:55.

Oct 16 2015

update RPM build instructions and spec file for Fedora 23
f19a7fa99ca5
·Axel Kohlmeyer on Oct 16 2015, 21:27.
Fixed MINe type
9025f65fad7d
·athomps on Oct 16 2015, 20:37.
remove API name clash
864a51e82f89
·Axel Kohlmeyer on Oct 16 2015, 20:31.
fix typo
e6408ea5db25
·Axel Kohlmeyer on Oct 16 2015, 20:31.
delete unused class members
c42cb94caca1
·Axel Kohlmeyer on Oct 16 2015, 18:30.
correct small oversight in last commit
2987e6531b6f
·Axel Kohlmeyer on Oct 16 2015, 18:04.
map pointer in manybody styles should be initialized to zero
5859d53c55fe
·Axel Kohlmeyer on Oct 16 2015, 14:55.
add test for vashishta potential
a5c53c967f17
·Axel Kohlmeyer on Oct 16 2015, 12:39.
add OpenMP version of newly added vashishta potential
719d04945290
·Axel Kohlmeyer on Oct 16 2015, 12:37.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
47c291386261
·Axel Kohlmeyer on Oct 16 2015, 12:21.

Oct 15 2015

Require type argument be zero when mol keyword used
ce6210557023
·athomps on Oct 15 2015, 23:02.
Added acknowledgement for Xiong
2675f362e17d
·athomps on Oct 15 2015, 23:00.
add test for shake with one angle and two different bond lengths to constrain
b58667ce16bb
·Axel Kohlmeyer on Oct 15 2015, 22:54.
remove dead code
685057a5b0a6
·Axel Kohlmeyer on Oct 15 2015, 22:46.
hide utility function by making it static
1b23f0ccbab0
·Axel Kohlmeyer on Oct 15 2015, 22:45.
some more tweaks and corrections for r-RESPA compute_outer() methods
1be945d294cd
·Axel Kohlmeyer on Oct 15 2015, 22:27.
Propoaged SW cutoff fix into similar code elsewhere
834731ddb4f4
·athomps on Oct 15 2015, 20:41.
propagate aidan's bugfix to pair sw to other sw based styles.
6d2e43cb8016
·Axel Kohlmeyer on Oct 15 2015, 20:12.
remove dead code
99e3bbbb5031
·Axel Kohlmeyer on Oct 15 2015, 20:11.
Added Vashishta potential
c7170a4296b4
·athomps on Oct 15 2015, 19:39.
Changed DATA to DATE in headers
edf114fd2583
·athomps on Oct 15 2015, 19:36.
fix logic errors in r-RESPA compute-outer methods
fa60ce212390
·Axel Kohlmeyer on Oct 15 2015, 15:28.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1cc29e537a72
·Axel Kohlmeyer on Oct 15 2015, 13:20.
plug memory leak.
f3045e4086c2
·Axel Kohlmeyer on Oct 15 2015, 03:55.
Protected against numerical overflow at cutoff
aa6624c029fd
·athomps on Oct 15 2015, 02:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14114 f3b2605a-c512-4ea7…
d4870cd69f7c
·sjplimp on Oct 15 2015, 01:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14113 f3b2605a-c512-4ea7…
5f1eddedcf1c
·sjplimp on Oct 15 2015, 01:19.

Oct 14 2015

add API to run fixes before the reverse communication following the force…
373c7faf5d0a
·Axel Kohlmeyer on Oct 14 2015, 23:22.
correct embarrassing bug in fix shake, where the law of cosines was not applied…
b99d03e02377
·Axel Kohlmeyer on Oct 14 2015, 22:16.
big dead code removal effort in USER-REAXC
f0236366340f
·Axel Kohlmeyer on Oct 14 2015, 20:52.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
f4ecd05c8f98
·Axel Kohlmeyer on Oct 14 2015, 15:15.
detect and handle if number of threads has been changed
e423579d40f8
·Axel Kohlmeyer on Oct 14 2015, 05:49.
adjust code in switch statement for enabling colvars similar to what is done…
8dc20218b08d
·Axel Kohlmeyer on Oct 14 2015, 01:13.

Oct 13 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14112 f3b2605a-c512-4ea7…
b437d74c75c0
·sjplimp on Oct 13 2015, 22:07.
incorporate bugfix to compute msd/chunk from tim sirk
974e07076b31
·Axel Kohlmeyer on Oct 13 2015, 20:25.
make output format compatible with 64-bit atom tags
01bc89804f49
·Axel Kohlmeyer on Oct 13 2015, 19:48.
delete unused variable
cba8f3103c48
·Axel Kohlmeyer on Oct 13 2015, 19:47.
add argument checking and handle timerstep counters with 64-bit integers…
8cdb890b10c6
·Axel Kohlmeyer on Oct 13 2015, 18:16.
added tfac_insert keyword
d357a2f44a00
·athomps on Oct 13 2015, 18:11.
added tfac_insert keyword and changed molecule insertion velocities PRNG
537e951c6d8d
·athomps on Oct 13 2015, 17:54.
added tfac_insert keyword
39e8123a02d8
·athomps on Oct 13 2015, 17:53.
correct logic error in skipping library/couple build for shlib target
d7fc1a3ff8ac
·Axel Kohlmeyer on Oct 13 2015, 00:43.

Oct 12 2015

migrate tests for shared library and python wrapper to a separate target to…
c29f3ffa96a6
·Axel Kohlmeyer on Oct 12 2015, 23:18.
make handling of "varflag" consistent.
74f8baeb783d
·Axel Kohlmeyer on Oct 12 2015, 22:09.
avoid potential NULL pointer dereference
9b3877270cb6
·Axel Kohlmeyer on Oct 12 2015, 22:02.
plug memory leaks
a99b6d398f60
·Axel Kohlmeyer on Oct 12 2015, 21:56.
handle triclinic cell with deformation correctly. inferred from USER-SMD
f2e326ff6f7c
·Axel Kohlmeyer on Oct 12 2015, 21:39.
remove dead code
47dff86b8412
·Axel Kohlmeyer on Oct 12 2015, 21:13.
update colvars library to version from 2015-09-29
52d245a964a9
·Axel Kohlmeyer on Oct 12 2015, 17:29.
handle missing case of potential file handle leak
1c907e112d79
·Axel Kohlmeyer on Oct 12 2015, 11:38.

Oct 9 2015

add documentation for wall time limits for run and minimize
91554f3515c5
·Axel Kohlmeyer on Oct 9 2015, 18:20.

Historyrunner823cc16bdf78a842cffbd76…

Oct 22 2015

Oct 21 2015

Oct 20 2015

Oct 19 2015

Oct 17 2015

Oct 16 2015

Oct 15 2015

Oct 14 2015

Oct 13 2015

Oct 12 2015

Oct 9 2015

History
runner823cc16bdf78a842cffbd76…