Diffusion lammps (efficient_neuronet) History

lammps/src
efficient_neuronetaf85b837036b13e51287bf3…

Oct 16 2014

update colvars library to the state of 16 Oct 2014
ac3359b2d6d3
·Axel Kohlmeyer on Oct 16 2014, 23:46.

Oct 14 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12635 f3b2605a-c512-4ea7…
4a31f062c434
·sjplimp on Oct 14 2014, 16:28.
temporarily disable known to be broken pair style
9d25e7e8ecba
·Axel Kohlmeyer on Oct 14 2014, 15:16.
force device update if charge data may have changed on host
2a2877ce29eb
·Axel Kohlmeyer on Oct 14 2014, 01:45.
update pppm/old for charges that change during a run
8853fe70ed20
·Axel Kohlmeyer on Oct 14 2014, 01:29.

Oct 13 2014

bugfix for FixGPU from trung
41fff308cca4
·Axel Kohlmeyer on Oct 13 2014, 23:35.
use global constant for sqrt(pi)
c316fb098446
·Axel Kohlmeyer on Oct 13 2014, 23:21.
update USER-FEP to the latest git repo version
89424602fdf8
·Axel Kohlmeyer on Oct 13 2014, 21:49.
remove warnings from fix qeq
e8f73041964b
·Axel Kohlmeyer on Oct 13 2014, 21:47.
swap back makefiles that were accidentally swapped
d978f9e289ac
·Axel Kohlmeyer on Oct 13 2014, 21:46.
adjust labels and settings in custom makefiles
0a5c4863e14f
·Axel Kohlmeyer on Oct 13 2014, 21:23.
move custom makefiles to the designated directory MAKE/MINE
903bdf3f7f24
·Axel Kohlmeyer on Oct 13 2014, 20:20.
we need to initialize "cutvalue" variable in hybrid pair styles
3e036390d1c8
·Axel Kohlmeyer on Oct 13 2014, 19:29.
avoid segfault when failing to open potential from LAMMPS_POTENTIALS use rewind…
54d82e9c2528
·Axel Kohlmeyer on Oct 13 2014, 19:28.

Oct 12 2014

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
9f554da42e30
·Axel Kohlmeyer on Oct 12 2014, 02:43.

Oct 10 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12634 f3b2605a-c512-4ea7…
165dcc31ce4a
·sjplimp on Oct 10 2014, 23:15.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12632 f3b2605a-c512-4ea7…
04a786241d24
·sjplimp on Oct 10 2014, 17:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12631 f3b2605a-c512-4ea7…
a9906d102356
·sjplimp on Oct 10 2014, 16:46.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12630 f3b2605a-c512-4ea7…
13ebe937e2cf
·sjplimp on Oct 10 2014, 16:02.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
a03d6eab45fb
·Axel Kohlmeyer on Oct 10 2014, 13:22.
adapt energy calculation for pppm/gpu to dynamic charges
635b5096dcc2
·Axel Kohlmeyer on Oct 10 2014, 00:29.
multi-thread qsum_qsq()
3eeac2dcb90a
·Axel Kohlmeyer on Oct 10 2014, 00:00.

Oct 9 2014

add support for dynamic charges which require updating qsum and qsqsum
b460be7fbbf0
·Axel Kohlmeyer on Oct 9 2014, 23:59.
abort with an error, if ewald/disp is used with fix qeq or compute fep
87d6b4db8dda
·Axel Kohlmeyer on Oct 9 2014, 23:59.
part one of the qsum_qsq() cleanup, bugfix, and synchronization.
fb80e530a4b6
·Axel Kohlmeyer on Oct 9 2014, 22:58.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12627 f3b2605a-c512-4ea7…
12fe6c9415c0
·sjplimp on Oct 9 2014, 19:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12626 f3b2605a-c512-4ea7…
6efe4bc1a2e4
·sjplimp on Oct 9 2014, 19:28.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
a05fa107d8ff
·Axel Kohlmeyer on Oct 9 2014, 19:03.

Oct 8 2014

Added rhomax assignment
dd4f79e2b8db
·athomps on Oct 8 2014, 23:16.
another update from the user-fep git repo
7565863302ab
·Axel Kohlmeyer on Oct 8 2014, 21:49.
update to latest version of compute fep and fix adapt/fep
58e87d1727aa
·Axel Kohlmeyer on Oct 8 2014, 17:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12622 f3b2605a-c512-4ea7…
0927e4d40126
·sjplimp on Oct 8 2014, 01:05.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12621 f3b2605a-c512-4ea7…
166a9c5bc791
·sjplimp on Oct 8 2014, 01:03.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12619 f3b2605a-c512-4ea7…
d7e9e4133e09
·sjplimp on Oct 8 2014, 01:03.

Oct 7 2014

remove brackets to adapt to "steve-style"
90e450b3b6b5
·Axel Kohlmeyer on Oct 7 2014, 23:50.
avoid division by zero when time step is set to 0.0
b85ae8038eea
·Axel Kohlmeyer on Oct 7 2014, 23:50.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12616 f3b2605a-c512-4ea7…
53608d09a652
·sjplimp on Oct 7 2014, 23:35.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12615 f3b2605a-c512-4ea7…
1cf0407a49f7
·sjplimp on Oct 7 2014, 22:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12614 f3b2605a-c512-4ea7…
1b1c6a422847
·sjplimp on Oct 7 2014, 22:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12610 f3b2605a-c512-4ea7…
c59d3e655969
·sjplimp on Oct 7 2014, 22:30.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12609 f3b2605a-c512-4ea7…
b14e621ecdaa
·sjplimp on Oct 7 2014, 19:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12606 f3b2605a-c512-4ea7…
66d4a1fd158a
·sjplimp on Oct 7 2014, 19:30.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12605 f3b2605a-c512-4ea7…
bd26134155d9
·sjplimp on Oct 7 2014, 19:30.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12595 f3b2605a-c512-4ea7…
0377592bd58a
·sjplimp on Oct 7 2014, 17:15.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12594 f3b2605a-c512-4ea7…
82c5e92498c8
·sjplimp on Oct 7 2014, 17:13.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12593 f3b2605a-c512-4ea7…
e6f242658b00
·sjplimp on Oct 7 2014, 17:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12591 f3b2605a-c512-4ea7…
fcad656d92d2
·sjplimp on Oct 7 2014, 16:13.
warn about non-neutrality only once
33bb08458db9
·Axel Kohlmeyer on Oct 7 2014, 16:04.
fix parallel output bug reported by paolo raiteri
cfe8a82fe34d
·Axel Kohlmeyer on Oct 7 2014, 15:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12589 f3b2605a-c512-4ea7…
352e1e9df418
·sjplimp on Oct 7 2014, 00:59.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12586 f3b2605a-c512-4ea7…
f455fcb9b05b
·sjplimp on Oct 7 2014, 00:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12585 f3b2605a-c512-4ea7…
be637914ebb8
·sjplimp on Oct 7 2014, 00:13.

Oct 6 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12584 f3b2605a-c512-4ea7…
b64e7be6482c
·sjplimp on Oct 6 2014, 23:13.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12583 f3b2605a-c512-4ea7…
0d33aaee2d10
·sjplimp on Oct 6 2014, 22:59.
add support for kspace to QEQ package
a5ff5b2f7d5f
·Axel Kohlmeyer on Oct 6 2014, 20:22.
update for USER-FEP including support for kspace
708f097d71ad
·Axel Kohlmeyer on Oct 6 2014, 20:22.
allow external facilities to indicate that qsum_qsq() needs to be called from…
1fc3b191ad9b
·Axel Kohlmeyer on Oct 6 2014, 20:21.
bugfix for template atom style segfault reported by hunter swan
ce9e0a12f741
·Axel Kohlmeyer on Oct 6 2014, 17:43.

Oct 3 2014

Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
7037e4fabba6
·Axel Kohlmeyer on Oct 3 2014, 10:50.

Oct 2 2014

correct warning about not returning from function with return value.
de59c30e05ab
·Axel Kohlmeyer on Oct 2 2014, 22:52.
update colvars module to the latest version from the git repo
5578d988b0f7
·Axel Kohlmeyer on Oct 2 2014, 22:48.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
b3b99122affa
·Axel Kohlmeyer on Oct 2 2014, 17:11.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
fede63c7e341
·Axel Kohlmeyer on Oct 2 2014, 12:24.

Oct 1 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12580 f3b2605a-c512-4ea7…
4f0b35ceeea7
·sjplimp on Oct 1 2014, 01:22.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12579 f3b2605a-c512-4ea7…
251660040393
·sjplimp on Oct 1 2014, 01:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12578 f3b2605a-c512-4ea7…
8a517e353c67
·sjplimp on Oct 1 2014, 00:59.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12577 f3b2605a-c512-4ea7…
60b877f75f84
·sjplimp on Oct 1 2014, 00:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12576 f3b2605a-c512-4ea7…
1ae9826e6203
·sjplimp on Oct 1 2014, 00:53.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12575 f3b2605a-c512-4ea7…
7266c83c2669
·sjplimp on Oct 1 2014, 00:53.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12574 f3b2605a-c512-4ea7…
9705739cd016
·sjplimp on Oct 1 2014, 00:53.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12573 f3b2605a-c512-4ea7…
036d813c7d71
·sjplimp on Oct 1 2014, 00:53.

Sep 30 2014

safer call to generation of occasional neighbor lists. cleaner implementation…
3a5d4208f3d5
·Axel Kohlmeyer on Sep 30 2014, 21:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12572 f3b2605a-c512-4ea7…
495c49dbe26c
·sjplimp on Sep 30 2014, 20:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12571 f3b2605a-c512-4ea7…
7da99d44d84a
·sjplimp on Sep 30 2014, 19:21.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12570 f3b2605a-c512-4ea7…
bfd158da1b7b
·sjplimp on Sep 30 2014, 19:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12569 f3b2605a-c512-4ea7…
18d0508c5860
·sjplimp on Sep 30 2014, 19:19.

Sep 29 2014

Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
e60b423576fd
·Axel Kohlmeyer on Sep 29 2014, 23:27.
make reax/c honor $LAMMPS_POTENTIALS
a712b28bd66e
·Axel Kohlmeyer on Sep 29 2014, 19:40.

Sep 27 2014

remove reference to never implemented code
a3227552bc83
·Axel Kohlmeyer on Sep 27 2014, 15:06.
clean up unused makefiles
179ec03cfbe5
·Axel Kohlmeyer on Sep 27 2014, 12:37.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
9dd1fd29b218
·Axel Kohlmeyer on Sep 27 2014, 12:34.

Sep 26 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12568 f3b2605a-c512-4ea7…
de171dbcc9e5
·sjplimp on Sep 26 2014, 23:29.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12567 f3b2605a-c512-4ea7…
7b64253516e5
·sjplimp on Sep 26 2014, 23:28.
move old makefile back in place for RPM builds
13d0a3225fa5
·Axel Kohlmeyer on Sep 26 2014, 22:09.
Updated to MacPorts Open MPI 1.4.3
b1c711b508ca
·athomps on Sep 26 2014, 21:51.
Updated to MacPorts Open MPI 1.4.3
8ac96007c031
·athomps on Sep 26 2014, 21:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12564 f3b2605a-c512-4ea7…
8fa22b4037ff
·sjplimp on Sep 26 2014, 21:31.
Fixed memory error in ewald_disp.cpp
e8b64a9080fd
·stamoor on Sep 26 2014, 20:45.
make fix bond/create debug output compatible with -DLAMMPS_BIGBIG
f677ce9cc504
·Axel Kohlmeyer on Sep 26 2014, 19:52.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2da4e569b5f9
·Axel Kohlmeyer on Sep 26 2014, 19:34.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12559 f3b2605a-c512-4ea7…
5aedfd41b4c5
·sjplimp on Sep 26 2014, 01:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12556 f3b2605a-c512-4ea7…
07ea6856a45d
·sjplimp on Sep 26 2014, 00:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12555 f3b2605a-c512-4ea7…
a6af1b44d0af
·sjplimp on Sep 26 2014, 00:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12554 f3b2605a-c512-4ea7…
d3598ddb165b
·sjplimp on Sep 26 2014, 00:06.

Sep 25 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12553 f3b2605a-c512-4ea7…
0d9fdf727d86
·sjplimp on Sep 25 2014, 22:59.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12552 f3b2605a-c512-4ea7…
c7bd80910dec
·sjplimp on Sep 25 2014, 22:13.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12551 f3b2605a-c512-4ea7…
db47095d0cf4
·sjplimp on Sep 25 2014, 22:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12550 f3b2605a-c512-4ea7…
2cd5ac0ce271
·sjplimp on Sep 25 2014, 22:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12549 f3b2605a-c512-4ea7…
256e64887801
·sjplimp on Sep 25 2014, 22:01.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12548 f3b2605a-c512-4ea7…
59720178d4b7
·sjplimp on Sep 25 2014, 21:58.

lammps/srcefficient_neuronetaf85b837036b13e51287bf3…

Oct 16 2014

Oct 14 2014

Oct 13 2014

Oct 12 2014

Oct 10 2014

Oct 9 2014

Oct 8 2014

Oct 7 2014

Oct 6 2014

Oct 3 2014

Oct 2 2014

Oct 1 2014

Sep 30 2014

Sep 29 2014

Sep 27 2014

Sep 26 2014

Sep 25 2014

lammps/src
efficient_neuronetaf85b837036b13e51287bf3…