Quote:Edoapra Dec 7th 2:17 pmIt 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
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