| 2008-08-18 |
hackbard | fixed virial calc in new albe pot
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commit | commitdiff | tree |
| 2008-08-18 |
hackbard | fixed virial calc!
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commit | commitdiff | tree |
| 2008-07-30 |
hackbard | new runmd script for the rx200
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commit | commitdiff | tree |
| 2008-07-30 |
hackbard | introduced albe_orig (much faster!) + small change...
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commit | commitdiff | tree |
| 2008-07-24 |
hackbard | new albe potential + new force calc routine (old potentials...
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commit | commitdiff | tree |
| 2008-07-24 |
hackbard | added time command
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commit | commitdiff | tree |
| 2008-07-10 |
hackbard | first init of new albe implementation (still warnings!)
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commit | commitdiff | tree |
| 2008-07-10 |
hackbard | adapted to play around with new albe implementation
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commit | commitdiff | tree |
| 2008-07-10 |
hackbard | secured original albe implementation
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commit | commitdiff | tree |
| 2008-05-28 |
hackbard | fixed tersoff virial calc
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commit | commitdiff | tree |
| 2008-05-28 |
hackbard | added 2b bond check for tersoff
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commit | commitdiff | tree |
| 2008-05-16 |
hackbard | correction of fatal errors!
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commit | commitdiff | tree |
| 2008-05-13 |
hackbard | implemented continue featue + skipped d calc in bond_analyze...
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commit | commitdiff | tree |
| 2008-05-13 |
hackbard | new things to remember!
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commit | commitdiff | tree |
| 2008-05-09 |
hackbard | displace stage type added
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commit | commitdiff | tree |
| 2008-05-09 |
hackbard | more precise print for t and p scaling
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commit | commitdiff | tree |
| 2008-05-09 |
hackbard | added display atom data tool
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commit | commitdiff | tree |
| 2008-05-07 |
hackbard | remeber file .. wichtig
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commit | commitdiff | tree |
| 2008-05-07 |
hackbard | 1-6
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commit | commitdiff | tree |
| 2008-05-05 |
hackbard | centre atoms for visualization
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commit | commitdiff | tree |
| 2008-05-05 |
hackbard | search bonds using infrastructure now, new visual atoms...
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commit | commitdiff | tree |
| 2008-05-05 |
hackbard | tool to search for bonds
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commit | commitdiff | tree |
| 2008-05-03 |
hackbard | added position insertion method + fixed positioning
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commit | commitdiff | tree |
| 2008-04-30 |
hackbard | added pse file
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commit | commitdiff | tree |
| 2008-04-30 |
hackbard | deleted printfs
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commit | commitdiff | tree |
| 2008-04-29 |
hackbard | stupid unit mistake prelax dp
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commit | commitdiff | tree |
| 2008-04-29 |
hackbard | more verbose insertion + d2 fix
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commit | commitdiff | tree |
| 2008-04-29 |
hackbard | avgrst fix + introduced px,py,pz into moldyn (for future...
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commit | commitdiff | tree |
| 2008-04-29 |
hackbard | unstable but might run ...
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commit | commitdiff | tree |
| 2008-04-29 |
hackbard | safety checkin before mensa
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commit | commitdiff | tree |
| 2008-04-29 |
hackbard | fixed compile errors, no testing yet!
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commit | commitdiff | tree |
| 2008-04-28 |
hackbard | safety checkin
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commit | commitdiff | tree |
| 2008-04-25 |
hackbard | mdrun iinit. untested + not working by now!
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commit | commitdiff | tree |
| 2008-04-16 |
hackbard | adapted all potential to new scheme + necessary mods...
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commit | commitdiff | tree |
| 2008-04-15 |
hackbard | fixed bond analyze, introduced more comfortable set...
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commit | commitdiff | tree |
| 2008-04-09 |
hackbard | introduce a 2body bond function with callback, modified...
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commit | commitdiff | tree |
| 2008-04-05 |
hackbard | implemented basic p ctrl stuff + video with 13 fps
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commit | commitdiff | tree |
| 2008-04-03 |
hackbard | optimized force eval in k loop!
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commit | commitdiff | tree |
| 2008-02-19 |
hackbard | changed visualize script from angstrom to unit cell...
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commit | commitdiff | tree |
| 2008-02-18 |
hackbard | finished diffusion code
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commit | commitdiff | tree |
| 2008-02-18 |
hackbard | added diffusion code
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commit | commitdiff | tree |
| 2008-02-17 |
hackbard | changed state machine behaviour
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commit | commitdiff | tree |
| 2008-02-17 |
hackbard | added normalization to pair correlation calc
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commit | commitdiff | tree |
| 2008-02-17 |
hackbard | added 001 dumbbell config + user dfefined insertion...
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commit | commitdiff | tree |
| 2008-02-17 |
hackbard | mencoder mf options
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commit | commitdiff | tree |
| 2008-02-17 |
hackbard | start of diffusion calc function
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commit | commitdiff | tree |
| 2008-02-17 |
hackbard | new default camera position in run script
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commit | commitdiff | tree |
| 2008-02-17 |
hackbard | added run script for the rx200 cluster
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commit | commitdiff | tree |
| 2008-02-16 |
hackbard | fixed title name
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commit | commitdiff | tree |
| 2008-02-13 |
hackbard | rewritten state machine
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commit | commitdiff | tree |
| 2008-02-13 |
hackbard | no DEBUG by default
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commit | commitdiff | tree |
| 2008-02-13 |
hackbard | initial lattice control
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commit | commitdiff | tree |
| 2008-02-13 |
hackbard | added insertion type controled by config.h
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commit | commitdiff | tree |
| 2008-02-13 |
hackbard | added DATOM definition
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commit | commitdiff | tree |
| 2008-02-12 |
hackbard | more structured run script (concerning visualization)
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commit | commitdiff | tree |
| 2008-02-12 |
hackbard | extended debugging, implemented fixed position attribute
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commit | commitdiff | tree |
| 2008-02-11 |
hackbard | pair corr calc atom data offset correction
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commit | commitdiff | tree |
| 2008-02-10 |
hackbard | enhanced visualize script to create single images
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commit | commitdiff | tree |
| 2008-02-10 |
hackbard | changes to pair correlation calc code
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commit | commitdiff | tree |
| 2008-02-10 |
hackbard | added $1 check - removed lots of files :(
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commit | commitdiff | tree |
| 2008-02-08 |
hackbard | fixed missing init for new atoms (especially force...
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commit | commitdiff | tree |
| 2008-02-06 |
hackbard | increased relaxation steps + introduced average reset...
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commit | commitdiff | tree |
| 2008-02-06 |
hackbard | added (sample) configuration file
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commit | commitdiff | tree |
| 2008-02-06 |
hackbard | float-store bugfix (unstatisfying!) + slightly new...
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commit | commitdiff | tree |
| 2008-02-01 |
hackbard | some changes (still invalid pointer freed!)
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commit | commitdiff | tree |
| 2008-01-31 |
hackbard | added static lists (but: glibc double free prob (for...
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commit | commitdiff | tree |
| 2008-01-24 |
hackbard | added pair correlation calc code
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commit | commitdiff | tree |
| 2008-01-15 |
hackbard | adding pair correlation function
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commit | commitdiff | tree |
| 2007-11-13 |
hackbard | isecurity checkin .. .we have the diffs anyways!
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commit | commitdiff | tree |
| 2007-10-10 |
hackbard | more interstitial testing, added bond visualization
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commit | commitdiff | tree |
| 2007-10-09 |
hackbard | incorporated visual functions to moldyn api
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commit | commitdiff | tree |
| 2007-10-04 |
hackbard | added del_atom function
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commit | commitdiff | tree |
| 2007-10-04 |
hackbard | auto read atom count
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commit | commitdiff | tree |
| 2007-10-02 |
hackbard | more defines, current sic.c for calculationg interstitial...
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commit | commitdiff | tree |
| 2007-10-02 |
hackbard | changed default resolution
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commit | commitdiff | tree |
| 2007-10-02 |
hackbard | changed signes -> more intuitive!
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commit | commitdiff | tree |
| 2007-10-02 |
hackbard | energy_scale bug + log count bug fixed
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commit | commitdiff | tree |
| 2007-10-02 |
hackbard | 3 methods of calculating interstitial formation energies
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | Makefile: clean everything, moldyn: add time info
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | added some definitions to make the testing app sic...
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | corrected save file open call
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | corrected include
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | some initial foo checkin of posic (posic reimplemantation)
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | examples/hints added
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | new Makefile
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | terrible mistake! adjusted cutoff for SiC
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commit | commitdiff | tree |
| 2007-09-07 |
hackbard | added povconv tool to convert fron moldyn to parcs...
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commit | commitdiff | tree |
| 2007-08-17 |
hackbard | initial checkin for config.default (prepare new md...
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commit | commitdiff | tree |
| 2007-08-16 |
hackbard | added very simple delta e calc script
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commit | commitdiff | tree |
| 2007-08-16 |
hackbard | test without float-store compiler option
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commit | commitdiff | tree |
| 2007-08-14 |
hackbard | manual boundaries
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commit | commitdiff | tree |
| 2007-08-13 |
hackbard | visualization stuff
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commit | commitdiff | tree |
| 2007-08-02 |
hackbard | sualization mods + adabtions
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commit | commitdiff | tree |
| 2007-07-25 |
hackbard | changes to visualization, not finished by now!
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commit | commitdiff | tree |
| 2007-07-23 |
hackbard | added postproc stuff, sic mods (today i was a lazy...
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commit | commitdiff | tree |
| 2007-07-19 |
hackbard | small mods to support site energies and kinetic energies...
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commit | commitdiff | tree |
| 2007-07-17 |
hackbard | prepared another way of carbon injection
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commit | commitdiff | tree |
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