atomicglobalmin-mail — General Notifications

[Atomicglobalmin-mail] Atomic Global Minimum Locator Version 1.6

[Seth C. <set...@gm...>]

Hello,

Version 1.6 of the Atomic Global Minimum Locator has been released.  This
is a beta version meaning the software has not undergone a complete
regression test, although there are no known bugs.  This version is
virtually identical to version 1.5, except with included support for
multiple languages.  This was added because many downloaders are from
non-English countries such as China.

Language files are stored in the translation folder and have names formated
like this: input_[language code].properties. The code for the default
language is stored at the top of strings.cc and tells the program which
language file to use. The program can read input files in any language, but
always writes resume and optimization files in the default language. The
helper executable also has a -tr option for translating input, resume, and
optimization files to the default language.

Initially, only an English translation is provided. You can manually
translate messages or use Google translate to assist you. Manual
translation is probably better if you know some English, but want to
translate as you use the program. To perform manual translation, simply
copy the input_en.properties file and change the language code in the
copy's file name. Then, change the language code in strings.cc to match and
recompile the program by typing 'make'.

To perform translation with Google translate you need to (1) create an
input_en.arb file which can be uploaded to Google translate, (2) save a new
input_[language code].arb file, and (3) convert this file to an
input_[language code].properties file. For step 1, use the 'cd' command to
navigate to the translation folder. Then type './translate.pl'. Type 1 and
press enter, then press enter again. The translate.pl program will then
create an .arb file from the English properties file. For step 2, log
into Google
Translate <http://translate.google.com/toolkit/list> with your existing
Google account or a newly created Google account. Upload the .arb file and
follow the instructions for translating the strings. Then download the
translated .arb file and place it in the translation directory, naming it
with your new language code. For step 3, type './translate.pl', type 2 and
press enter and press enter again. This causes the program to convert the
new arb file to a properties file. Change the language code at the top of
strings.cc and recompile the program by typing 'make'.

Please click here<http://sourceforge.net/tracker/?func=add&group_id=349956&atid=1462944>to
share any new translations you make, so others can use them also!

Note that the -i pso option is not yet supported when using non-English
languages.

Also note that this version includes only web-based documentation (no pdf),
although it does have a printer-friendly version.  This is available in the
docs folder and online.

Seth

[Atomicglobalmin-mail] Atomic Global Minimum Locator Release

[Seth C. <set...@ya...>]

Hello,

Version 1.5.0 of the atomic global minimum locator has been released.  This 
release includes implicit support for GAMESS, including an input file generation 
method, and some documentation updates.  Can someone try the program with GAMESS 
and confirm that everything is working?  This version also includes bug fixes 
for the simulated annealing -i option.  In particular the program now will not 
restart completed runs, if the user accidentally tries to do this or if the user 
is performing multiple separate runs using the -i option and some but not all of 
the runs have completed.  Also when using the -i option, the program will 
now always update the main output file from the individual output files when the 
run completes or shortly before the wall time is reached.  This new version also 
includes general refactoring to ensure clean program termination.

Best Regards,
Seth

[Atomicglobalmin-mail] Random Number Bug

[Seth C. <set...@ya...>]

Hello,

If you downloaded the atomic global minimum locator between December 23rd, 2010 
and March 5th, 2011 (versions 1.3.2, 1.3.3, and 1.4.0), please note there was an 
error in the program's random number generation.  The random number generator 
was being seeded using a constant, rather than the current time stamp and the 
rank of the mpi process.  The effect of this error was that identical runs 
produce the same results.  I turned this on during testing and failed to turn it 
off before releasing the program.  This is not a critical error unless you are 
repeating identical runs or doing simulated annealing with the -i option.  To 
correct the error, please download the latest software release, version 1.4.1.

Best Regards,
Seth Call



      

[Atomicglobalmin-mail] Release 1.4.1

[Seth C. <set...@ya...>]

Hello,

Version 1.4.1 of the Atomic Global Minimum Locater has been released.  This 
version includes increased support for ADF, GAMESS, GAMESS-UK, Jaguar, Molpro, 
and ORCA.  I'm pretty sure I caught most of the bugs, but let me know if you 
find any.


Best Regards,
Seth Call