PC GAMESS-related discussion club

Re: ERROR, NO MORE THAN 1012 TOTAL ATOMS

Igor Polyakov
polyakoviv@gmail.com

On Wed Jun 25 '08, Jose A. Teruel wrote
---------------------------------------
>Dear PC Gamess users,
>I am a new user of PCGAMESS, and I am trying to optimize a large system of about 3600 atoms in a single P4 computer with 4Gb RAM running linux OS and I get *** ERROR, NO MORE THAN 1012 TOTAL ATOMS.

>does it mean that I need more RAM?
>Anyone has an idea of what is going on?

>Thanks a lot
>Jose A.

Hello!

The idea is that the parameter mxatm was set 1012 when PC GAMESS binaries were compiled. Of course if the maximum array dimension is 1012 u cannot store more data and hence u cannot run ur calculation of 3600 atoms. Actually for such a large system u cannot use accurate methods so maybe for the sake of the speed of calculation in this particular case u can switch to simple molecular mechanics programme like tinker or namd. But maybe if u can get PC GAMESS distribution with much higher limits on array dimensions u will be able to run rather fast semiempirical calculations and not get out of memory.

Best luck, Igor

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