xmd Code

95 lines (74 with data), 2.8 kB

2012-06-23
Add repot to particle structure to save reference total
potential energy; will be used by MC commands.

2012-10-17
ADDING MONTE CARLO

  Remove previously added 'repot' variable above.

  New Monte-Carlo comands
   (x)    MC START_RUN      -  Reset counters and energy sum, initializes energy, sets run flag
   (x)    MC START_TRIAL    -  Test run flag, save current particle coords and types
   (_)    SWAP args         -  Alters current particles.
   (x)    MC END_TRIAL temp -  Calc new energy, accepts or rejects move
   (x)    MC WRITE          -  Write MC statistics

  Usage:

   MC START_RUN
   REPEAT 1000
     MC START_TRIAL
     ..move some particles..
     MC END_TRIAL 1000
     MC WRITE
   END
   MC WRITE

2012-10-27
  New MC commands:  
    cdsubs.c :  read_swap(), read_mc()
    cdmc.c   :  (called by read_mc()  )  -> mc_start_run(), mc_start_trial(), mc_end_trial(), mc_write()
    sortsub.c:  (called by read_swap())  -> randchoice()
  Compile with out error.

  Next:  Create mcswap example

2012-10-30
  New MC command tested and working.
  (_)  Change version to 2.5.39

2012-11-06
  See test examples/mcswap/ilya/*_dir.
  xmd_dir reproduces simulation in prog_dir.
  See gnuplot graph.

2012-11-08
  (x) Send email to I. (be sure to include attachments).
  (x) Tighten up mcswap example
  (x) Remove test print statements from code
  (x) Make new package 
  (_) Update doc.

2012-11-20
  (x) Initialize indices to NULL in cdsubs.c, read_swap().

2012-12-10
  (x)  Add 'WRITE MC_STATS' command

2013-02-17
  Revision 65.
  - Have fixed memory reference error in iomngr.c that Valgrind found, needed to change
  do{}while loop to a while{} loop.
  - Add ESAVE to new MC function
  - Add VERBOSE SELECT OFF to stop select messages
  
  Revision 66.
  - Added ITEM modifier to SELECT command

2013-02-18
  Revision 67
  - Added RANDOM modifier to SELECT command
  
  Revision 68
  - Added SWAP command to cddoc.

  Revision 69
    This LOG update: 
       Next - Debug new "SELECT RANDOM", glibc detects double free or corruption

  Revision 70
    Fixed SELECT RANDOM bug.  The problem was that I had left statement nselected++;
    out of the if statement, so it was executed too many times, and when used as an
    index for writing, it overwrote the allocated array.

2013-02-21
  COMPILING WITH WARNINGS
    -Wall turns on a large set of warning.
    -Wno-switch and -Wno-uninitialized turns off two warning, otherwise included in -Wall, that generate
     a lot of false positivies in this code.

  Revision 71
    Parallized EAM energy calculation (cdeam.c em_energy_list()).  Tested with example, everything
    works except "mc" test, which has I found has been broken in the previous revision, if not earlier.
    Will fix mc example later.