Ask.Cyberinfrastructure

How can I determine how much memory I need before submitting my GAMESS calculation?

quantum-chemistry
computational-chemistry
gamess

#1

Some of my large GAMESS calculations are failing due to insufficient memory after waiting in the queue for days. I’d like to calculate the amount of memory I need before submitting so I can be sure my jobs don’t fail.


What is GAMESS?
#2

Unlike some programs, GAMESS requires the user to specify exactly how much memory will be used in the input file as MWORDS and MEMDDI.

MWORDS is RAM per MPI rank.

MEMDDI is distributed memory for distributed parallel methods (MP2 for example).

GAMESS provides a “Check Run” (EXETYP=CHECK) option that you can use to see how much memory is required before submitting a production simulation.