TURBOMOLE Users Forum
TURBOMOLE Modules => Ricc2 => Topic started by: cediev87 on May 21, 2012, 08:27:45 PM
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Hello,
I'm trying to use the Ricc2 code to compute MP2 single point energies of a large system (184 atoms). My problem is that I continue to get an error message saying I ran out of memory:
need least 6133 Mb
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internal module stack:
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ricc2
riccints
ccmkbaoi
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out of memory in ccmkbaoi. (0)
ricc2 ended abnormally
I started with $maxcor 2000 and continued to increase it until I set it to a really high value of $maxcor 50000 and continued to get the same error. I'm using the def2-TZVP basis set
Do you have any advice? Part of me thinks these systems are just too big to obtain an mp2 energy.
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Oh I also ran these calculations with 8 nodes, each node containing 8 cores so there should be sufficient memory allocated for the calculation.
Thanks!
C
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Hello,
in the parallel MPI version the $maxcor settings are per process, so perhaps your $maxcor value was not too small but too large. Try a smaller value.
Alternatively try the new 'huge' binary of the 6.4 version which uses 64bit integers, so integer overflows are hopefully avoided.
Regards,
Uwe