Is this a memory problem?

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Quote:Edoapra Dec 7th 2:17 pm
It could be a memory problem.
Have you defined ARMCI_DEFAULT_SHMMAX?

Hi Edo,

Yes, I set ARMCI_DEFAULT_SHMMAX to 4096.

I have completed this job with more cores.

I still have problem with memory settings and reducing memory requirements. This job need a great mount of memory, as can be seen from the output file. Can this job be done with less memory, if the input file is properly modified?

 Fock matrix recomputed
 1-e file size   =           162450
 1-e file name   = ./tmp/fh2.f1
 Cpu & wall time / sec            1.5            1.9
 tce_ao2e: fast2e=1
 half-transformed integrals in memory
 2-e (intermediate) file size =     [color=red]13830084576[/color]
 2-e (intermediate) file name = ./tmp/fh2.v2i
 Cpu & wall time / sec           18.4           18.6
 tce_mo2e: fast2e=1
 2-e integrals stored in memory
 2-e file size   =      [color=red]10354139766[/color]
 2-e file name   = ./tmp/fh2.v2
 Cpu & wall time / sec          305.6          309.2
 do_pt =  F
 do_lam_pt =  F
 do_cr_pt =  F
 do_lcr_pt =  F
 do_2t_pt =  F
 T1-number-of-tasks                    29
 t1 file size   =             2524
 t1 file name   = ./tmp/fh2.t1
 t1 file handle =       -998
 T2-number-of-boxes                   435
 t2 file size   =          3297424
 t2 file name   = ./tmp/fh2.t2
 t2 file handle =       -995
Edited On 6:21:49 PM PST - Sat, Dec 8th 2012 by Psd

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