hackbard [Sun, 17 Feb 2008 13:34:35 +0000 (14:34 +0100)]
mencoder mf options
hackbard [Sun, 17 Feb 2008 13:33:15 +0000 (14:33 +0100)]
start of diffusion calc function
hackbard [Sun, 17 Feb 2008 13:28:13 +0000 (14:28 +0100)]
new default camera position in run script
hackbard [Sun, 17 Feb 2008 13:27:18 +0000 (14:27 +0100)]
added run script for the rx200 cluster
hackbard [Sat, 16 Feb 2008 14:11:44 +0000 (15:11 +0100)]
fixed title name
hackbard [Wed, 13 Feb 2008 15:16:39 +0000 (16:16 +0100)]
rewritten state machine
hackbard [Wed, 13 Feb 2008 12:53:58 +0000 (13:53 +0100)]
no DEBUG by default
hackbard [Wed, 13 Feb 2008 12:32:05 +0000 (13:32 +0100)]
initial lattice control
hackbard [Wed, 13 Feb 2008 11:52:18 +0000 (12:52 +0100)]
added insertion type controled by config.h
hackbard [Wed, 13 Feb 2008 00:07:10 +0000 (01:07 +0100)]
added DATOM definition
hackbard [Tue, 12 Feb 2008 21:18:50 +0000 (22:18 +0100)]
more structured run script (concerning visualization)
hackbard [Tue, 12 Feb 2008 16:56:35 +0000 (17:56 +0100)]
extended debugging, implemented fixed position attribute
hackbard [Mon, 11 Feb 2008 10:12:22 +0000 (11:12 +0100)]
pair corr calc atom data offset correction
hackbard [Sun, 10 Feb 2008 17:43:22 +0000 (18:43 +0100)]
enhanced visualize script to create single images
hackbard [Sun, 10 Feb 2008 17:42:44 +0000 (18:42 +0100)]
changes to pair correlation calc code
hackbard [Sun, 10 Feb 2008 17:40:03 +0000 (18:40 +0100)]
added $1 check - removed lots of files :(
hackbard [Fri, 8 Feb 2008 00:30:25 +0000 (01:30 +0100)]
fixed missing init for new atoms (especially force!) + increased insert
relaxation time + added some more critical debugging checks
hackbard [Wed, 6 Feb 2008 17:45:36 +0000 (18:45 +0100)]
increased relaxation steps + introduced average reset + added critical
check in verlet routine + modified sic delta t action + cleanups
hackbard [Wed, 6 Feb 2008 00:51:27 +0000 (01:51 +0100)]
added (sample) configuration file
hackbard [Wed, 6 Feb 2008 00:49:32 +0000 (01:49 +0100)]
float-store bugfix (unstatisfying!) + slightly new design of sic.c
hackbard [Fri, 1 Feb 2008 17:15:48 +0000 (18:15 +0100)]
some changes (still invalid pointer freed!)
hackbard [Thu, 31 Jan 2008 22:56:26 +0000 (23:56 +0100)]
added static lists (but: glibc double free prob (for both lists!))
hackbard [Thu, 24 Jan 2008 16:39:00 +0000 (17:39 +0100)]
added pair correlation calc code
hackbard [Tue, 15 Jan 2008 16:54:24 +0000 (17:54 +0100)]
adding pair correlation function
hackbard [Tue, 13 Nov 2007 16:48:43 +0000 (17:48 +0100)]
isecurity checkin .. .we have the diffs anyways!
hackbard [Wed, 10 Oct 2007 09:29:35 +0000 (11:29 +0200)]
more interstitial testing, added bond visualization
hackbard [Tue, 9 Oct 2007 13:15:41 +0000 (15:15 +0200)]
incorporated visual functions to moldyn api
hackbard [Thu, 4 Oct 2007 12:25:31 +0000 (14:25 +0200)]
added del_atom function
hackbard [Thu, 4 Oct 2007 12:24:49 +0000 (14:24 +0200)]
auto read atom count
hackbard [Tue, 2 Oct 2007 13:43:48 +0000 (15:43 +0200)]
more defines, current sic.c for calculationg interstitial formation
energies
hackbard [Tue, 2 Oct 2007 13:42:47 +0000 (15:42 +0200)]
changed default resolution
hackbard [Tue, 2 Oct 2007 13:42:12 +0000 (15:42 +0200)]
changed signes -> more intuitive!
hackbard [Tue, 2 Oct 2007 13:41:38 +0000 (15:41 +0200)]
energy_scale bug + log count bug fixed
hackbard [Tue, 2 Oct 2007 13:40:51 +0000 (15:40 +0200)]
3 methods of calculating interstitial formation energies
hackbard [Mon, 10 Sep 2007 15:16:37 +0000 (17:16 +0200)]
Makefile: clean everything, moldyn: add time info
hackbard [Mon, 10 Sep 2007 14:00:26 +0000 (16:00 +0200)]
added some definitions to make the testing app sic more comfortable
hackbard [Mon, 10 Sep 2007 13:41:32 +0000 (15:41 +0200)]
corrected save file open call
hackbard [Mon, 10 Sep 2007 12:43:58 +0000 (14:43 +0200)]
corrected include
hackbard [Mon, 10 Sep 2007 12:32:36 +0000 (14:32 +0200)]
some initial foo checkin of posic (posic reimplemantation)
hackbard [Mon, 10 Sep 2007 12:07:58 +0000 (14:07 +0200)]
examples/hints added
hackbard [Mon, 10 Sep 2007 11:51:26 +0000 (13:51 +0200)]
new Makefile
hackbard [Mon, 10 Sep 2007 11:29:26 +0000 (13:29 +0200)]
terrible mistake! adjusted cutoff for SiC
hackbard [Fri, 7 Sep 2007 12:30:31 +0000 (14:30 +0200)]
added povconv tool to convert fron moldyn to parcs/rasmol output
hackbard [Fri, 17 Aug 2007 11:54:46 +0000 (13:54 +0200)]
initial checkin for config.default (prepare new md.c to parse config files)
hackbard [Thu, 16 Aug 2007 16:27:55 +0000 (18:27 +0200)]
added very simple delta e calc script
hackbard [Thu, 16 Aug 2007 16:27:12 +0000 (18:27 +0200)]
test without float-store compiler option
hackbard [Tue, 14 Aug 2007 13:15:37 +0000 (15:15 +0200)]
manual boundaries
hackbard [Mon, 13 Aug 2007 16:32:45 +0000 (18:32 +0200)]
visualization stuff
hackbard [Thu, 2 Aug 2007 17:07:29 +0000 (19:07 +0200)]
sualization mods + adabtions
hackbard [Wed, 25 Jul 2007 16:51:51 +0000 (18:51 +0200)]
changes to visualization, not finished by now!
hackbard [Mon, 23 Jul 2007 15:09:26 +0000 (17:09 +0200)]
added postproc stuff, sic mods (today i was a lazy ass!)
hackbard [Thu, 19 Jul 2007 16:04:08 +0000 (18:04 +0200)]
small mods to support site energies and kinetic energies per atom
hackbard [Tue, 17 Jul 2007 15:24:51 +0000 (17:24 +0200)]
prepared another way of carbon injection
hackbard [Thu, 12 Jul 2007 19:07:20 +0000 (19:07 +0000)]
runtime schedule adding and injection of c atoms
hackbard [Thu, 12 Jul 2007 16:07:01 +0000 (16:07 +0000)]
runtime schedule adding => hooks must be executed even without following
schedule
hackbard [Thu, 12 Jul 2007 15:56:26 +0000 (15:56 +0000)]
's/for/while/' <- runtime schedule adding possible now
hackbard [Wed, 11 Jul 2007 14:47:58 +0000 (14:47 +0000)]
average calc moved, more fscking virial testing
hackbard [Tue, 10 Jul 2007 17:27:01 +0000 (17:27 +0000)]
safety checkin, gergo here!
hackbard [Fri, 6 Jul 2007 13:59:41 +0000 (13:59 +0000)]
some fixes
hackbard [Thu, 5 Jul 2007 14:58:10 +0000 (14:58 +0000)]
added fluctuation calc code
hackbard [Tue, 3 Jul 2007 16:04:05 +0000 (16:04 +0000)]
changed energy fluctuation calc and heat cap calc
hackbard [Fri, 29 Jun 2007 12:08:29 +0000 (12:08 +0000)]
still playing around with heat capacity ...
hackbard [Thu, 28 Jun 2007 06:58:40 +0000 (06:58 +0000)]
corrected random fd close
hackbard [Wed, 27 Jun 2007 22:32:20 +0000 (22:32 +0000)]
post proc stand alone tool
hackbard [Wed, 27 Jun 2007 22:24:34 +0000 (22:24 +0000)]
added post proc stuff
hackbard [Wed, 27 Jun 2007 07:22:39 +0000 (07:22 +0000)]
added still buggy post processing functions
hackbard [Wed, 30 May 2007 15:43:57 +0000 (15:43 +0000)]
albe force calc bug fixed, sic mods, mean virial
hackbard [Tue, 22 May 2007 15:39:26 +0000 (15:39 +0000)]
added albe potential (still wrong energy!)
hackbard [Fri, 18 May 2007 11:54:07 +0000 (11:54 +0000)]
first sic tests
hackbard [Thu, 3 May 2007 16:40:02 +0000 (16:40 +0000)]
put repulsive part to 3bp/j2 function
hackbard [Thu, 3 May 2007 09:43:08 +0000 (09:43 +0000)]
fixed sign
hackbard [Fri, 27 Apr 2007 16:39:13 +0000 (16:39 +0000)]
add another way of calculating tersoff + small moldyn mods
hackbard [Wed, 14 Mar 2007 15:12:05 +0000 (15:12 +0000)]
improved log/report subsystem, playing around w/ pressure, sic hook
testing
hackbard [Wed, 7 Mar 2007 16:23:21 +0000 (16:23 +0000)]
tersoff MAYBE fixed now!
hackbard [Mon, 5 Mar 2007 10:12:51 +0000 (10:12 +0000)]
added potential header files
hackbard [Mon, 5 Mar 2007 10:05:23 +0000 (10:05 +0000)]
new structure (skipped 2 inlines) same code!
hackbard [Mon, 5 Mar 2007 09:01:53 +0000 (09:01 +0000)]
new src file layout (warning: doesnt compile by now!)
hackbard [Wed, 31 Jan 2007 16:35:26 +0000 (16:35 +0000)]
create_lattice fixes, still virial probs ...
hackbard [Fri, 26 Jan 2007 15:36:19 +0000 (15:36 +0000)]
pt scaling tests, though pressure estimation still a mess!
hackbard [Thu, 25 Jan 2007 17:52:03 +0000 (17:52 +0000)]
nur foo ...
hackbard [Wed, 24 Jan 2007 17:47:05 +0000 (17:47 +0000)]
still pressure (+ fixes with cubic lattce and ho potential ...)
hackbard [Tue, 23 Jan 2007 16:36:18 +0000 (16:36 +0000)]
added report system, still messing around with virial pressure
hackbard [Wed, 17 Jan 2007 17:33:16 +0000 (17:33 +0000)]
...
hackbard [Mon, 15 Jan 2007 16:04:15 +0000 (16:04 +0000)]
cleaning + set hook function
hackbard [Fri, 12 Jan 2007 19:35:12 +0000 (19:35 +0000)]
still full of bugs ...
hackbard [Thu, 28 Dec 2006 14:15:13 +0000 (14:15 +0000)]
bugfix dg of dV_ji,jk
hackbard [Mon, 18 Dec 2006 09:30:22 +0000 (09:30 +0000)]
foo
hackbard [Sun, 17 Dec 2006 01:29:39 +0000 (01:29 +0000)]
testing foo
hackbard [Fri, 15 Dec 2006 15:49:06 +0000 (15:49 +0000)]
pot hopefully ok, doing timestep tests for 450C now ...
hackbard [Fri, 15 Dec 2006 00:41:11 +0000 (00:41 +0000)]
actually just bullshit ... (added unique tag -> maybe symmetry)
hackbard [Thu, 14 Dec 2006 16:52:05 +0000 (16:52 +0000)]
just foo
hackbard [Thu, 14 Dec 2006 13:53:28 +0000 (13:53 +0000)]
sync file added
hackbard [Thu, 14 Dec 2006 13:52:42 +0000 (13:52 +0000)]
safety ci
hackbard [Thu, 14 Dec 2006 00:08:02 +0000 (00:08 +0000)]
init in moldyn now
hackbard [Thu, 14 Dec 2006 00:06:18 +0000 (00:06 +0000)]
new linked list system, still a pain inthe ...
hackbard [Wed, 13 Dec 2006 17:47:42 +0000 (17:47 +0000)]
basic p control added, virial still needed!
hackbard [Wed, 13 Dec 2006 00:37:10 +0000 (00:37 +0000)]
safety checkin
hackbard [Tue, 12 Dec 2006 15:58:40 +0000 (15:58 +0000)]
check_per_bound, comparing real numbers <- problem! think about it!
hackbard [Tue, 12 Dec 2006 14:28:10 +0000 (14:28 +0000)]
fixed 2bp, todo: adjust create lattice, then go for 3bp
hackbard [Tue, 12 Dec 2006 11:50:04 +0000 (11:50 +0000)]
safety checkin
projects / physik / posic.git / log