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hackdaworld.org Git - physik/posic.git/log
hackbard [Tue, 9 Sep 2008 21:04:05 +0000 (23:04 +0200)]
introduced process_neighbours function
hackbard [Tue, 9 Sep 2008 10:36:06 +0000 (12:36 +0200)]
optional elment and brand type in fill cmd now
hackbard [Tue, 9 Sep 2008 10:34:32 +0000 (12:34 +0200)]
multiple save files to get pc
hackbard [Mon, 1 Sep 2008 23:17:00 +0000 (01:17 +0200)]
introduced lowmem lists
hackbard [Mon, 1 Sep 2008 14:23:14 +0000 (16:23 +0200)]
fixed static lists + first work on lowmem lists
hackbard [Mon, 1 Sep 2008 12:28:15 +0000 (14:28 +0200)]
supply c2, d2, c2/d2
hackbard [Sun, 31 Aug 2008 16:05:38 +0000 (18:05 +0200)]
pse handling again
hackbard [Sun, 31 Aug 2008 16:04:56 +0000 (18:04 +0200)]
new pse handling
hackbard [Sun, 31 Aug 2008 16:02:10 +0000 (18:02 +0200)]
first attempts: parallel, albe_fast. fpu_ctrl. cleaned first j loop.
more ...
hackbard [Sun, 31 Aug 2008 15:52:14 +0000 (17:52 +0200)]
new pse handling
hackbard [Sun, 31 Aug 2008 15:50:31 +0000 (17:50 +0200)]
added optimization flags + none-module compilation (speedup!)
hackbard [Mon, 25 Aug 2008 13:17:00 +0000 (15:17 +0200)]
added interval for anneal stage
hackbard [Thu, 21 Aug 2008 11:37:28 +0000 (13:37 +0200)]
added set_temp and set_timestep stages
hackbard [Thu, 21 Aug 2008 11:36:11 +0000 (13:36 +0200)]
modified bond analyze + added a script
hackbard [Thu, 21 Aug 2008 10:15:00 +0000 (12:15 +0200)]
timestep -> tau
hackbard [Thu, 21 Aug 2008 10:12:58 +0000 (12:12 +0200)]
introduced time constant in scaling methods
hackbard [Wed, 20 Aug 2008 06:15:17 +0000 (08:15 +0200)]
removed the +
hackbard [Tue, 19 Aug 2008 14:45:06 +0000 (16:45 +0200)]
added debug aattr print + initialize nnd for 'none' lattice manually
hackbard [Mon, 18 Aug 2008 22:41:47 +0000 (00:41 +0200)]
introduced critical max (didn't help though!)
hackbard [Mon, 18 Aug 2008 22:41:07 +0000 (00:41 +0200)]
corrected a tab
hackbard [Mon, 18 Aug 2008 15:02:44 +0000 (17:02 +0200)]
insert mixed atoms feature added (will be renamed an cleand up later)
still problematic!
hackbard [Mon, 18 Aug 2008 12:19:54 +0000 (14:19 +0200)]
modified runmd scripts + added pressure debug line (commented) to moldyn
hackbard [Mon, 18 Aug 2008 12:09:55 +0000 (14:09 +0200)]
fixed virial (for albe pot)
hackbard [Wed, 28 May 2008 12:51:35 +0000 (14:51 +0200)]
fixed tersoff virial calc
hackbard [Wed, 28 May 2008 10:35:34 +0000 (12:35 +0200)]
added 2b bond check for tersoff
hackbard [Fri, 16 May 2008 08:44:30 +0000 (10:44 +0200)]
correction of fatal errors!
hackbard [Tue, 13 May 2008 09:54:41 +0000 (11:54 +0200)]
implemented continue featue + skipped d calc in bond_analyze function
hackbard [Tue, 13 May 2008 09:53:46 +0000 (11:53 +0200)]
new things to remember!
hackbard [Fri, 9 May 2008 07:32:51 +0000 (09:32 +0200)]
displace stage type added
hackbard [Fri, 9 May 2008 07:32:23 +0000 (09:32 +0200)]
more precise print for t and p scaling
hackbard [Fri, 9 May 2008 07:31:49 +0000 (09:31 +0200)]
added display atom data tool
hackbard [Wed, 7 May 2008 20:18:49 +0000 (22:18 +0200)]
remeber file .. wichtig
hackbard [Wed, 7 May 2008 18:50:39 +0000 (20:50 +0200)]
1-6
hackbard [Mon, 5 May 2008 08:36:13 +0000 (10:36 +0200)]
centre atoms for visualization
hackbard [Mon, 5 May 2008 08:07:01 +0000 (10:07 +0200)]
search bonds using infrastructure now, new visual atoms tool
hackbard [Mon, 5 May 2008 06:53:26 +0000 (08:53 +0200)]
tool to search for bonds
hackbard [Sat, 3 May 2008 14:08:14 +0000 (16:08 +0200)]
added position insertion method + fixed positioning
hackbard [Wed, 30 Apr 2008 09:41:47 +0000 (11:41 +0200)]
added pse file
hackbard [Wed, 30 Apr 2008 09:37:26 +0000 (11:37 +0200)]
deleted printfs
hackbard [Tue, 29 Apr 2008 18:55:34 +0000 (20:55 +0200)]
stupid unit mistake prelax dp
hackbard [Tue, 29 Apr 2008 16:08:33 +0000 (18:08 +0200)]
more verbose insertion + d2 fix
hackbard [Tue, 29 Apr 2008 15:24:19 +0000 (17:24 +0200)]
avgrst fix + introduced px,py,pz into moldyn (for future use)
hackbard [Tue, 29 Apr 2008 15:01:45 +0000 (17:01 +0200)]
unstable but might run ...
hackbard [Tue, 29 Apr 2008 11:44:49 +0000 (13:44 +0200)]
safety checkin before mensa
hackbard [Tue, 29 Apr 2008 09:23:17 +0000 (11:23 +0200)]
fixed compile errors, no testing yet!
hackbard [Mon, 28 Apr 2008 17:17:06 +0000 (19:17 +0200)]
safety checkin
hackbard [Fri, 25 Apr 2008 15:38:37 +0000 (17:38 +0200)]
mdrun iinit. untested + not working by now!
hackbard [Wed, 16 Apr 2008 11:15:39 +0000 (13:15 +0200)]
adapted all potential to new scheme + necessary mods to main code
hackbard [Tue, 15 Apr 2008 11:06:57 +0000 (13:06 +0200)]
fixed bond analyze, introduced more comfortable set potential function,
adapted other functions
hackbard [Wed, 9 Apr 2008 12:47:25 +0000 (14:47 +0200)]
introduce a 2body bond function with callback, modified pair corr calc
approp + introduced minimal bond analyze code
hackbard [Sat, 5 Apr 2008 18:19:00 +0000 (20:19 +0200)]
implemented basic p ctrl stuff + video with 13 fps
hackbard [Thu, 3 Apr 2008 16:52:10 +0000 (18:52 +0200)]
optimized force eval in k loop!
hackbard [Tue, 19 Feb 2008 19:43:40 +0000 (20:43 +0100)]
changed visualize script from angstrom to unit cell lengthes
hackbard [Mon, 18 Feb 2008 18:43:06 +0000 (19:43 +0100)]
finished diffusion code
hackbard [Mon, 18 Feb 2008 18:42:42 +0000 (19:42 +0100)]
added diffusion code
hackbard [Sun, 17 Feb 2008 18:17:13 +0000 (19:17 +0100)]
changed state machine behaviour
hackbard [Sun, 17 Feb 2008 18:16:52 +0000 (19:16 +0100)]
added normalization to pair correlation calc
hackbard [Sun, 17 Feb 2008 13:38:24 +0000 (14:38 +0100)]
added 001 dumbbell config + user dfefined insertion location
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
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