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16 years agofixed virial calc!
hackbard [Mon, 18 Aug 2008 10:16:20 +0000 (12:16 +0200)]
fixed virial calc!

16 years agonew runmd script for the rx200
hackbard [Wed, 30 Jul 2008 15:36:51 +0000 (17:36 +0200)]
new runmd script for the rx200

16 years agointroduced albe_orig (much faster!) + small change for c2, d2, c2/d2 ...
hackbard [Wed, 30 Jul 2008 15:12:21 +0000 (17:12 +0200)]
introduced albe_orig (much faster!) + small change for c2, d2, c2/d2 ...

16 years agonew albe potential + new force calc routine (old potentials need to be
hackbard [Thu, 24 Jul 2008 11:55:41 +0000 (13:55 +0200)]
new albe potential + new force calc routine (old potentials need to be
adapted!)

16 years agoadded time command
hackbard [Thu, 24 Jul 2008 11:53:35 +0000 (13:53 +0200)]
added time command

16 years agofirst init of new albe implementation (still warnings!)
hackbard [Thu, 10 Jul 2008 20:13:33 +0000 (22:13 +0200)]
first init of new albe implementation (still warnings!)

16 years agoadapted to play around with new albe implementation
hackbard [Thu, 10 Jul 2008 20:13:01 +0000 (22:13 +0200)]
adapted to play around with new albe implementation

16 years agosecured original albe implementation
hackbard [Thu, 10 Jul 2008 20:11:59 +0000 (22:11 +0200)]
secured original albe implementation

16 years agofixed tersoff virial calc
hackbard [Wed, 28 May 2008 12:51:35 +0000 (14:51 +0200)]
fixed tersoff virial calc

16 years agoadded 2b bond check for tersoff
hackbard [Wed, 28 May 2008 10:35:34 +0000 (12:35 +0200)]
added 2b bond check for tersoff

16 years agocorrection of fatal errors!
hackbard [Fri, 16 May 2008 08:44:30 +0000 (10:44 +0200)]
correction of fatal errors!

16 years agoimplemented continue featue + skipped d calc in bond_analyze function
hackbard [Tue, 13 May 2008 09:54:41 +0000 (11:54 +0200)]
implemented continue featue + skipped d calc in bond_analyze function

16 years agonew things to remember!
hackbard [Tue, 13 May 2008 09:53:46 +0000 (11:53 +0200)]
new things to remember!

16 years agodisplace stage type added
hackbard [Fri, 9 May 2008 07:32:51 +0000 (09:32 +0200)]
displace stage type added

16 years agomore precise print for t and p scaling
hackbard [Fri, 9 May 2008 07:32:23 +0000 (09:32 +0200)]
more precise print for t and p scaling

16 years agoadded display atom data tool
hackbard [Fri, 9 May 2008 07:31:49 +0000 (09:31 +0200)]
added display atom data tool

16 years agoremeber file .. wichtig
hackbard [Wed, 7 May 2008 20:18:49 +0000 (22:18 +0200)]
remeber file .. wichtig

16 years ago1-6
hackbard [Wed, 7 May 2008 18:50:39 +0000 (20:50 +0200)]
1-6

16 years agocentre atoms for visualization
hackbard [Mon, 5 May 2008 08:36:13 +0000 (10:36 +0200)]
centre atoms for visualization

16 years agosearch bonds using infrastructure now, new visual atoms tool
hackbard [Mon, 5 May 2008 08:07:01 +0000 (10:07 +0200)]
search bonds using infrastructure now, new visual atoms tool

16 years agotool to search for bonds
hackbard [Mon, 5 May 2008 06:53:26 +0000 (08:53 +0200)]
tool to search for bonds

16 years agoadded position insertion method + fixed positioning
hackbard [Sat, 3 May 2008 14:08:14 +0000 (16:08 +0200)]
added position insertion method + fixed positioning

16 years agoadded pse file
hackbard [Wed, 30 Apr 2008 09:41:47 +0000 (11:41 +0200)]
added pse file

16 years agodeleted printfs
hackbard [Wed, 30 Apr 2008 09:37:26 +0000 (11:37 +0200)]
deleted printfs

16 years agostupid unit mistake prelax dp
hackbard [Tue, 29 Apr 2008 18:55:34 +0000 (20:55 +0200)]
stupid unit mistake prelax dp

16 years agomore verbose insertion + d2 fix
hackbard [Tue, 29 Apr 2008 16:08:33 +0000 (18:08 +0200)]
more verbose insertion + d2 fix

16 years agoavgrst fix + introduced px,py,pz into moldyn (for future use)
hackbard [Tue, 29 Apr 2008 15:24:19 +0000 (17:24 +0200)]
avgrst fix + introduced px,py,pz into moldyn (for future use)

16 years agounstable but might run ...
hackbard [Tue, 29 Apr 2008 15:01:45 +0000 (17:01 +0200)]
unstable but might run ...

16 years agosafety checkin before mensa
hackbard [Tue, 29 Apr 2008 11:44:49 +0000 (13:44 +0200)]
safety checkin before mensa

16 years agofixed compile errors, no testing yet!
hackbard [Tue, 29 Apr 2008 09:23:17 +0000 (11:23 +0200)]
fixed compile errors, no testing yet!

16 years agosafety checkin
hackbard [Mon, 28 Apr 2008 17:17:06 +0000 (19:17 +0200)]
safety checkin

16 years agomdrun iinit. untested + not working by now!
hackbard [Fri, 25 Apr 2008 15:38:37 +0000 (17:38 +0200)]
mdrun iinit. untested + not working by now!

16 years agoadapted all potential to new scheme + necessary mods to main code
hackbard [Wed, 16 Apr 2008 11:15:39 +0000 (13:15 +0200)]
adapted all potential to new scheme + necessary mods to main code

16 years agofixed bond analyze, introduced more comfortable set potential function,
hackbard [Tue, 15 Apr 2008 11:06:57 +0000 (13:06 +0200)]
fixed bond analyze, introduced more comfortable set potential function,
adapted other functions

16 years agointroduce a 2body bond function with callback, modified pair corr calc
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

16 years agoimplemented basic p ctrl stuff + video with 13 fps
hackbard [Sat, 5 Apr 2008 18:19:00 +0000 (20:19 +0200)]
implemented basic p ctrl stuff + video with 13 fps

16 years agooptimized force eval in k loop!
hackbard [Thu, 3 Apr 2008 16:52:10 +0000 (18:52 +0200)]
optimized force eval in k loop!

16 years agochanged visualize script from angstrom to unit cell lengthes
hackbard [Tue, 19 Feb 2008 19:43:40 +0000 (20:43 +0100)]
changed visualize script from angstrom to unit cell lengthes

16 years agofinished diffusion code
hackbard [Mon, 18 Feb 2008 18:43:06 +0000 (19:43 +0100)]
finished diffusion code

16 years agoadded diffusion code
hackbard [Mon, 18 Feb 2008 18:42:42 +0000 (19:42 +0100)]
added diffusion code

16 years agochanged state machine behaviour
hackbard [Sun, 17 Feb 2008 18:17:13 +0000 (19:17 +0100)]
changed state machine behaviour

16 years agoadded normalization to pair correlation calc
hackbard [Sun, 17 Feb 2008 18:16:52 +0000 (19:16 +0100)]
added normalization to pair correlation calc

16 years agoadded 001 dumbbell config + user dfefined insertion location
hackbard [Sun, 17 Feb 2008 13:38:24 +0000 (14:38 +0100)]
added 001 dumbbell config + user dfefined insertion location

16 years agomencoder mf options
hackbard [Sun, 17 Feb 2008 13:34:35 +0000 (14:34 +0100)]
mencoder mf options

16 years agostart of diffusion calc function
hackbard [Sun, 17 Feb 2008 13:33:15 +0000 (14:33 +0100)]
start of diffusion calc function

16 years agonew default camera position in run script
hackbard [Sun, 17 Feb 2008 13:28:13 +0000 (14:28 +0100)]
new default camera position in run script

16 years agoadded run script for the rx200 cluster
hackbard [Sun, 17 Feb 2008 13:27:18 +0000 (14:27 +0100)]
added run script for the rx200 cluster

16 years agofixed title name
hackbard [Sat, 16 Feb 2008 14:11:44 +0000 (15:11 +0100)]
fixed title name

16 years agorewritten state machine
hackbard [Wed, 13 Feb 2008 15:16:39 +0000 (16:16 +0100)]
rewritten state machine

16 years agono DEBUG by default
hackbard [Wed, 13 Feb 2008 12:53:58 +0000 (13:53 +0100)]
no DEBUG by default

16 years agoinitial lattice control
hackbard [Wed, 13 Feb 2008 12:32:05 +0000 (13:32 +0100)]
initial lattice control

16 years agoadded insertion type controled by config.h
hackbard [Wed, 13 Feb 2008 11:52:18 +0000 (12:52 +0100)]
added insertion type controled by config.h

16 years agoadded DATOM definition
hackbard [Wed, 13 Feb 2008 00:07:10 +0000 (01:07 +0100)]
added DATOM definition

16 years agomore structured run script (concerning visualization)
hackbard [Tue, 12 Feb 2008 21:18:50 +0000 (22:18 +0100)]
more structured run script (concerning visualization)

16 years agoextended debugging, implemented fixed position attribute
hackbard [Tue, 12 Feb 2008 16:56:35 +0000 (17:56 +0100)]
extended debugging, implemented fixed position attribute

16 years agopair corr calc atom data offset correction
hackbard [Mon, 11 Feb 2008 10:12:22 +0000 (11:12 +0100)]
pair corr calc atom data offset correction

16 years agoenhanced visualize script to create single images
hackbard [Sun, 10 Feb 2008 17:43:22 +0000 (18:43 +0100)]
enhanced visualize script to create single images

16 years agochanges to pair correlation calc code
hackbard [Sun, 10 Feb 2008 17:42:44 +0000 (18:42 +0100)]
changes to pair correlation calc code

16 years agoadded $1 check - removed lots of files :(
hackbard [Sun, 10 Feb 2008 17:40:03 +0000 (18:40 +0100)]
added $1 check - removed lots of files :(

16 years agofixed missing init for new atoms (especially force!) + increased insert
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

16 years agoincreased relaxation steps + introduced average reset + added critical
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

16 years agoadded (sample) configuration file
hackbard [Wed, 6 Feb 2008 00:51:27 +0000 (01:51 +0100)]
added (sample) configuration file

16 years agofloat-store bugfix (unstatisfying!) + slightly new design of sic.c
hackbard [Wed, 6 Feb 2008 00:49:32 +0000 (01:49 +0100)]
float-store bugfix (unstatisfying!) + slightly new design of sic.c

16 years agosome changes (still invalid pointer freed!)
hackbard [Fri, 1 Feb 2008 17:15:48 +0000 (18:15 +0100)]
some changes (still invalid pointer freed!)

16 years agoadded static lists (but: glibc double free prob (for both lists!))
hackbard [Thu, 31 Jan 2008 22:56:26 +0000 (23:56 +0100)]
added static lists (but: glibc double free prob (for both lists!))

16 years agoadded pair correlation calc code
hackbard [Thu, 24 Jan 2008 16:39:00 +0000 (17:39 +0100)]
added pair correlation calc code

16 years agoadding pair correlation function
hackbard [Tue, 15 Jan 2008 16:54:24 +0000 (17:54 +0100)]
adding pair correlation function

16 years agoisecurity checkin .. .we have the diffs anyways!
hackbard [Tue, 13 Nov 2007 16:48:43 +0000 (17:48 +0100)]
isecurity checkin .. .we have the diffs anyways!

17 years agomore interstitial testing, added bond visualization
hackbard [Wed, 10 Oct 2007 09:29:35 +0000 (11:29 +0200)]
more interstitial testing, added bond visualization

17 years agoincorporated visual functions to moldyn api
hackbard [Tue, 9 Oct 2007 13:15:41 +0000 (15:15 +0200)]
incorporated visual functions to moldyn api

17 years agoadded del_atom function
hackbard [Thu, 4 Oct 2007 12:25:31 +0000 (14:25 +0200)]
added del_atom function

17 years agoauto read atom count
hackbard [Thu, 4 Oct 2007 12:24:49 +0000 (14:24 +0200)]
auto read atom count

17 years agomore defines, current sic.c for calculationg interstitial formation
hackbard [Tue, 2 Oct 2007 13:43:48 +0000 (15:43 +0200)]
more defines, current sic.c for calculationg interstitial formation
energies

17 years agochanged default resolution
hackbard [Tue, 2 Oct 2007 13:42:47 +0000 (15:42 +0200)]
changed default resolution

17 years agochanged signes -> more intuitive!
hackbard [Tue, 2 Oct 2007 13:42:12 +0000 (15:42 +0200)]
changed signes -> more intuitive!

17 years agoenergy_scale bug + log count bug fixed
hackbard [Tue, 2 Oct 2007 13:41:38 +0000 (15:41 +0200)]
energy_scale bug + log count bug fixed

17 years ago3 methods of calculating interstitial formation energies
hackbard [Tue, 2 Oct 2007 13:40:51 +0000 (15:40 +0200)]
3 methods of calculating interstitial formation energies

17 years agoMakefile: clean everything, moldyn: add time info
hackbard [Mon, 10 Sep 2007 15:16:37 +0000 (17:16 +0200)]
Makefile: clean everything, moldyn: add time info

17 years agoadded some definitions to make the testing app sic more comfortable
hackbard [Mon, 10 Sep 2007 14:00:26 +0000 (16:00 +0200)]
added some definitions to make the testing app sic more comfortable

17 years agocorrected save file open call
hackbard [Mon, 10 Sep 2007 13:41:32 +0000 (15:41 +0200)]
corrected save file open call

17 years agocorrected include
hackbard [Mon, 10 Sep 2007 12:43:58 +0000 (14:43 +0200)]
corrected include

17 years agosome initial foo checkin of posic (posic reimplemantation)
hackbard [Mon, 10 Sep 2007 12:32:36 +0000 (14:32 +0200)]
some initial foo checkin of posic (posic reimplemantation)

17 years agoexamples/hints added
hackbard [Mon, 10 Sep 2007 12:07:58 +0000 (14:07 +0200)]
examples/hints added

17 years agonew Makefile
hackbard [Mon, 10 Sep 2007 11:51:26 +0000 (13:51 +0200)]
new Makefile

17 years agoterrible mistake! adjusted cutoff for SiC
hackbard [Mon, 10 Sep 2007 11:29:26 +0000 (13:29 +0200)]
terrible mistake! adjusted cutoff for SiC

17 years agoadded povconv tool to convert fron moldyn to parcs/rasmol output
hackbard [Fri, 7 Sep 2007 12:30:31 +0000 (14:30 +0200)]
added povconv tool to convert fron moldyn to parcs/rasmol output

17 years agoinitial checkin for config.default (prepare new md.c to parse config files)
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)

17 years agoadded very simple delta e calc script
hackbard [Thu, 16 Aug 2007 16:27:55 +0000 (18:27 +0200)]
added very simple delta e calc script

17 years agotest without float-store compiler option
hackbard [Thu, 16 Aug 2007 16:27:12 +0000 (18:27 +0200)]
test without float-store compiler option

17 years agomanual boundaries
hackbard [Tue, 14 Aug 2007 13:15:37 +0000 (15:15 +0200)]
manual boundaries

17 years agovisualization stuff
hackbard [Mon, 13 Aug 2007 16:32:45 +0000 (18:32 +0200)]
visualization stuff

17 years agosualization mods + adabtions
hackbard [Thu, 2 Aug 2007 17:07:29 +0000 (19:07 +0200)]
sualization mods + adabtions

17 years agochanges to visualization, not finished by now!
hackbard [Wed, 25 Jul 2007 16:51:51 +0000 (18:51 +0200)]
changes to visualization, not finished by now!

17 years agoadded postproc stuff, sic mods (today i was a lazy ass!)
hackbard [Mon, 23 Jul 2007 15:09:26 +0000 (17:09 +0200)]
added postproc stuff, sic mods (today i was a lazy ass!)

17 years agosmall mods to support site energies and kinetic energies per atom
hackbard [Thu, 19 Jul 2007 16:04:08 +0000 (18:04 +0200)]
small mods to support site energies and kinetic energies per atom

17 years agoprepared another way of carbon injection
hackbard [Tue, 17 Jul 2007 15:24:51 +0000 (17:24 +0200)]
prepared another way of carbon injection

17 years agoruntime schedule adding and injection of c atoms origin
hackbard [Thu, 12 Jul 2007 19:07:20 +0000 (19:07 +0000)]
runtime schedule adding and injection of c atoms

17 years agoruntime schedule adding => hooks must be executed even without following
hackbard [Thu, 12 Jul 2007 16:07:01 +0000 (16:07 +0000)]
runtime schedule adding => hooks must be executed even without following
schedule

17 years ago's/for/while/' <- runtime schedule adding possible now
hackbard [Thu, 12 Jul 2007 15:56:26 +0000 (15:56 +0000)]
's/for/while/' <- runtime schedule adding possible now

17 years agoaverage calc moved, more fscking virial testing
hackbard [Wed, 11 Jul 2007 14:47:58 +0000 (14:47 +0000)]
average calc moved, more fscking virial testing