Diffusion lammps (lammm-master) History

lammps/src
lammm-masterb0ffa46a3bb994e3fe0c157…

Oct 21 2015

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@14126 f3b2605a-c512-4ea7…
b2c2e38ba396
·sjplimp on Oct 21 2015, 20:09.
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.
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 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

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 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.
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.
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.

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 and changed molecule insertion velocities PRNG
537e951c6d8d
·athomps on Oct 13 2015, 17:54.

Oct 12 2015

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.
handle missing case of potential file handle leak
1c907e112d79
·Axel Kohlmeyer on Oct 12 2015, 11:38.

Oct 9 2015

fix logic bug in allowed numbers of arguments
3108093416f3
·Axel Kohlmeyer on Oct 9 2015, 18:20.
propagate using time limit for multiple integrator and minimizer variants
f375bb68a4ba
·Axel Kohlmeyer on Oct 9 2015, 18:19.
report time limit and reset number of timesteps if exiting the loop early
dc0f008f6ffe
·Axel Kohlmeyer on Oct 9 2015, 01:52.
properly compute expired time
08e3a5ce6a72
·Axel Kohlmeyer on Oct 9 2015, 01:51.
fix typo in last commit
f7f6c76a5db5
·Axel Kohlmeyer on Oct 9 2015, 01:12.
implement a wall time limit similar to HOOMD
d18d5c1434d0
·Axel Kohlmeyer on Oct 9 2015, 00:51.
store element names as "name" and "type" property
4f89a9806da0
·Axel Kohlmeyer on Oct 9 2015, 00:50.

Oct 8 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
affada17db87
·Axel Kohlmeyer on Oct 8 2015, 13:39.
need to NULL suffix2 if it is deleted and not re-set.
112d28fa4960
·Axel Kohlmeyer on Oct 8 2015, 00:45.
fix one stray leftover of the rRESPA outer compute issues
5a7a0fc14cde
·Axel Kohlmeyer on Oct 8 2015, 00:42.

Oct 7 2015

Added deprecated warning message to pair_style reax
dcb68f4c9786
·athomps on Oct 7 2015, 22:20.
make sure g_ewald_old is initialized in corner case.
d220c6bde08d
·Axel Kohlmeyer on Oct 7 2015, 00:28.
make sure energy is 0.0 in case Pair::ev_tally() is called for vflag but no…
ce2945e50e20
·Axel Kohlmeyer on Oct 7 2015, 00:27.
avoid using unitialized values in corner cases for Pair::compute_outer()
40cb3e0bc890
·Axel Kohlmeyer on Oct 7 2015, 00:26.
initialize force/energy to zero, if not computed.
901c6009df52
·Axel Kohlmeyer on Oct 7 2015, 00:23.
plug memory leak
df5728be3993
·Axel Kohlmeyer on Oct 7 2015, 00:14.
plug memory leak
05ce3543765f
·Axel Kohlmeyer on Oct 7 2015, 00:07.

Oct 6 2015

avoid appying uninitialized forces for short distances
6854017f1cc1
·Axel Kohlmeyer on Oct 6 2015, 23:45.
make PairThole::single() consistent with PairThole::compute()
263b2a12cf63
·Axel Kohlmeyer on Oct 6 2015, 23:44.
silence compiler warnings
21dcbd5c7b57
·Axel Kohlmeyer on Oct 6 2015, 23:29.
initialize vprev/vnext to meaningful values for the first/last replica
ca5d1e1ed607
·Axel Kohlmeyer on Oct 6 2015, 22:47.
respect scalar_pressure_flag consistently
1e9688052db6
·Axel Kohlmeyer on Oct 6 2015, 22:26.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
bfb019efa901
·Axel Kohlmeyer on Oct 6 2015, 13:35.

Oct 5 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14094 f3b2605a-c512-4ea7…
bb48e4789521
·sjplimp on Oct 5 2015, 17:32.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14093 f3b2605a-c512-4ea7…
c7842922980b
·sjplimp on Oct 5 2015, 17:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14092 f3b2605a-c512-4ea7…
5fa97f537abd
·sjplimp on Oct 5 2015, 17:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14091 f3b2605a-c512-4ea7…
fa6ad89b99ab
·sjplimp on Oct 5 2015, 17:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14088 f3b2605a-c512-4ea7…
56ee1b670b3b
·sjplimp on Oct 5 2015, 17:13.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14087 f3b2605a-c512-4ea7…
6f038ab6d04d
·sjplimp on Oct 5 2015, 17:10.
avoid leaking a file pointer when out keyword is given multiple times
7efb97e033bd
·Axel Kohlmeyer on Oct 5 2015, 02:22.
fix typo in coul/long/cs header
9ca1d815da9e
·Axel Kohlmeyer on Oct 5 2015, 02:09.

Oct 3 2015

remove redundant test
d423c1c994ef
·Axel Kohlmeyer on Oct 3 2015, 17:16.
plug (unlikely) memory leaks
f21ad0786284
·Axel Kohlmeyer on Oct 3 2015, 17:15.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
c7a55cb33b0a
·Axel Kohlmeyer on Oct 3 2015, 13:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14086 f3b2605a-c512-4ea7…
a8f2ac3f461d
·sjplimp / Axel Kohlmeyer on Oct 3 2015, 12:56.

Oct 2 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14086 f3b2605a-c512-4ea7…
3f3165af39fd
·sjplimp on Oct 2 2015, 21:54.
need to include stdlib.h when using free()
00a9c05d2a66
·Axel Kohlmeyer on Oct 2 2015, 18:11.
Init member correctly and use delete without redundant NULL check
b15731f3f1e4
·Richard Berger on Oct 2 2015, 03:51.

Oct 1 2015

make a copy of package related command line arguments, so they can be reset…
b2dd298751ad
·Axel Kohlmeyer on Oct 1 2015, 21:10.
plug memory leak on thread data class
aad9b19de0d1
·Axel Kohlmeyer on Oct 1 2015, 21:09.
update openmpi-single makefile to current settings
558a403c7b0b
·Axel Kohlmeyer on Oct 1 2015, 17:33.
add support for single precision FFTs to USER-PHONON
e887da4b3f1c
·Axel Kohlmeyer on Oct 1 2015, 17:32.
Fixed negligible error in Tersoff and COMB
3c6c71473cbc
·athomps / Axel Kohlmeyer on Oct 1 2015, 13:35.
Fixed negligible error in Tersoff and COMB
e5514189ba45
·athomps on Oct 1 2015, 01:00.

Sep 30 2015

remove left over local const variable.
14afbbb1f0d6
·Axel Kohlmeyer on Sep 30 2015, 22:44.
correct potential NULL pointer dereference bug
7a4db7c2244a
·Axel Kohlmeyer on Sep 30 2015, 22:32.

lammps/srclammm-masterb0ffa46a3bb994e3fe0c157…

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

Oct 8 2015

Oct 7 2015

Oct 6 2015

Oct 5 2015

Oct 3 2015

Oct 2 2015

Oct 1 2015

Sep 30 2015

lammps/src
lammm-masterb0ffa46a3bb994e3fe0c157…