Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


THE PROBLEM IS NOT YET SOLVED: Re^2: The same input file produces different single point results on different computers

Dmitriy
ltue55@gmail.com


The situation is absolutely different: the difference between energies is significant - in third decimal place. Moreover, the conditions are identical - tasks are performed in sequential mode (but in parallel mode the same discrepancy is observed), but the discrepancy in energies arises already at the first step of SCF.  

On Fri Jan 22 '10 8:01pm, Roman Zubatyuk wrote
----------------------------------------------
>Seems to be already discussed.
>http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C39bb915069e1-7317-802+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C39bb915069e1-7317-802+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C39bb915069e1-7317-802+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C39bb915069e1-7317-802+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C39bb915069e1-7317-802+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C39bb915069e1-7317-802+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C39bb915069e1-7317-802+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C39bb915069e1-7317-802+00.htm

[ This message was edited on Fri Jan 22 '10 at 8:48pm by the author ]


[ Previous ] [ Next ] [ Index ]           Fri Jan 22 '10 8:48pm
[ Reply ] [ Edit ] [ Delete ]           This message read 895 times