]> www.hackdaworld.org Git - physik/posic.git/history - moldyn.c
tool to build crude interface for vasp
[physik/posic.git] / moldyn.c
2010-05-20 hackbardintroduced crt type 2 (initial diplacement vector for...
2010-05-19 hackbardcompleted crt implementation
2010-05-18 hackbardstarted with crt ...
2009-09-11 hackbardadded msd calc + 11x constraints as ifdef
2009-08-17 hackbardadded offset feature
2009-08-17 hackbardQUENCH feature (well, or sth like that ...)
2009-07-29 hackbardfixed attrr region + ifdef'ed constraints along 110...
2009-06-13 hackbardremoved tersoff 1bp function, added PDEBUG define,...
2009-01-28 hackbardadded del_atoms, playing with Ef calc, some more TODO
2008-12-17 hackbardcleaned partial lattice create + added defect feature...
2008-11-11 hackbardsecurity checkin: fixes to lattice stage, px py pz...
2008-11-07 hackbardadded partition support in create_lattice function
2008-11-04 hackbardPTHREADS printf, made neighbour index thread safe,...
2008-10-19 hackbardforgot to free the atom mutex
2008-10-16 hackbardpthredas working now (by partitioning atoms into count...
2008-10-08 hackbardpthreads implemented (fucking slow!)
2008-10-02 hackbardpthreads -> albe fast (beginning)
2008-09-26 hackbardpthread imp started for orig albe (more easier in the...
2008-09-26 hackbardio thread needed for visual atom call! changed.
2008-09-25 hackbardadded pthreads (for io only by now) + refresh screen...
2008-09-09 hackbardintroduced process_neighbours function
2008-09-01 hackbardintroduced lowmem lists
2008-09-01 hackbardfixed static lists + first work on lowmem lists
2008-08-31 hackbardfirst attempts: parallel, albe_fast. fpu_ctrl. cleaned...
2008-08-21 hackbardtimestep -> tau
2008-08-21 hackbardintroduced time constant in scaling methods
2008-08-18 hackbardcorrected a tab
2008-08-18 hackbardinsert mixed atoms feature added (will be renamed an...
2008-08-18 hackbardmodified runmd scripts + added pressure debug line...
2008-05-28 hackbardadded 2b bond check for tersoff
2008-05-13 hackbardimplemented continue featue + skipped d calc in bond_an...
2008-05-09 hackbardmore precise print for t and p scaling
2008-05-05 hackbardsearch bonds using infrastructure now, new visual atoms...
2008-04-29 hackbardunstable but might run ...
2008-04-29 hackbardsafety checkin before mensa
2008-04-29 hackbardfixed compile errors, no testing yet!
2008-04-28 hackbardsafety checkin
2008-04-25 hackbardmdrun iinit. untested + not working by now!
2008-04-16 hackbardadapted all potential to new scheme + necessary mods...
2008-04-15 hackbardfixed bond analyze, introduced more comfortable set...
2008-04-09 hackbardintroduce a 2body bond function with callback, modified...
2008-04-05 hackbardimplemented basic p ctrl stuff + video with 13 fps
2008-02-18 hackbardfinished diffusion code
2008-02-17 hackbardadded normalization to pair correlation calc
2008-02-17 hackbardstart of diffusion calc function
2008-02-12 hackbardextended debugging, implemented fixed position attribute
2008-02-11 hackbardpair corr calc atom data offset correction
2008-02-08 hackbardfixed missing init for new atoms (especially force...
2008-02-06 hackbardincreased relaxation steps + introduced average reset...
2008-02-06 hackbardfloat-store bugfix (unstatisfying!) + slightly new...
2008-02-01 hackbardsome changes (still invalid pointer freed!)
2008-01-31 hackbardadded static lists (but: glibc double free prob (for...
2008-01-24 hackbardadded pair correlation calc code
2008-01-15 hackbardadding pair correlation function
2007-11-13 hackbardisecurity checkin .. .we have the diffs anyways!
2007-10-10 hackbardmore interstitial testing, added bond visualization
2007-10-09 hackbardincorporated visual functions to moldyn api
2007-10-04 hackbardadded del_atom function
2007-10-02 hackbardenergy_scale bug + log count bug fixed
2007-09-10 hackbardMakefile: clean everything, moldyn: add time info
2007-09-10 hackbardcorrected save file open call
2007-07-23 hackbardadded postproc stuff, sic mods (today i was a lazy...
2007-07-19 hackbardsmall mods to support site energies and kinetic energie...
2007-07-12 hackbardruntime schedule adding => hooks must be executed even...
2007-07-12 hackbard's/for/while/' <- runtime schedule adding possible now
2007-07-11 hackbardaverage calc moved, more fscking virial testing
2007-07-10 hackbardsafety checkin, gergo here!
2007-07-05 hackbardadded fluctuation calc code
2007-07-03 hackbardchanged energy fluctuation calc and heat cap calc
2007-06-29 hackbardstill playing around with heat capacity ...
2007-06-27 hackbardadded post proc stuff
2007-06-27 hackbardadded still buggy post processing functions
2007-05-30 hackbardalbe force calc bug fixed, sic mods, mean virial
2007-05-18 hackbardfirst sic tests
2007-05-03 hackbardput repulsive part to 3bp/j2 function
2007-04-27 hackbardadd another way of calculating tersoff + small moldyn...
2007-03-14 hackbardimproved log/report subsystem, playing around w/ pressu...
2007-03-07 hackbardtersoff MAYBE fixed now!
2007-03-05 hackbardnew structure (skipped 2 inlines) same code!
2007-03-05 hackbardnew src file layout (warning: doesnt compile by now!)
2007-01-31 hackbardcreate_lattice fixes, still virial probs ...
2007-01-26 hackbardpt scaling tests, though pressure estimation still...
2007-01-25 hackbardnur foo ...
2007-01-24 hackbardstill pressure (+ fixes with cubic lattce and ho potent...
2007-01-23 hackbardadded report system, still messing around with virial...
2007-01-17 hackbard...
2007-01-15 hackbardcleaning + set hook function
2007-01-12 hackbardstill full of bugs ...
2006-12-28 hackbardbugfix dg of dV_ji,jk
2006-12-18 hackbardfoo
2006-12-17 hackbardtesting foo
2006-12-15 hackbardpot hopefully ok, doing timestep tests for 450C now ...
2006-12-15 hackbardactually just bullshit ... (added unique tag -> maybe...
2006-12-14 hackbardjust foo
2006-12-14 hackbardsafety ci
2006-12-14 hackbardnew linked list system, still a pain inthe ...
2006-12-13 hackbardbasic p control added, virial still needed!
2006-12-13 hackbardsafety checkin
2006-12-12 hackbardcheck_per_bound, comparing real numbers <- problem...
2006-12-12 hackbardfixed 2bp, todo: adjust create lattice, then go for 3bp
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