armci malloc:malloc 1 failed

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Gets Around
Threads 24
Posts 86
8:33:17 PM PDT - Sat, May 31st 2014
Hi,

I am using this code to calculate MR-CCSD energy of cubane transition state.

title "cubane MK-CCSD(2,2)/cc-pVDZ calculation"
scratch_dir /mnt/scratch
memory stack 100 mb heap 100 mb global 11000 mb
geometry
 symmetry C2v
 H         -1.32680        2.05167       -0.03231
 C         -0.78899        1.09343        0.03178
 H          1.32680        2.05167       -0.03231
 C          0.78899        1.09343        0.03178
 H         -1.48781       -0.00000        2.07216
 C         -1.20592        0.00000        1.01567
 H          1.48781       -0.00000        2.07216
 C          1.20592       -0.00000        1.01567
 H         -1.44937        0.00000       -1.98042
 C         -0.77946        0.00000       -1.10963
 H          1.44937        0.00000       -1.98042
 C          0.77946        0.00000       -1.10963
 H         -1.32680       -2.05167       -0.03231
 C         -0.78899       -1.09343        0.03178
 H          1.32680       -2.05167       -0.03231
 C          0.78899       -1.09343        0.03178
end
scf
 direct
end
basis spherical
 H library cc-pVDZ
 C library cc-pVDZ
end
tce
 mkccsd
 2emet 1
 freeze atomic
end
mrccdata
 root 1
 nref 2
 22222222222222222222222222220
 22222222222222222222222222202
end
task tce energy

I am using Intel(R) Core(TM) i5-4670 CPU @ 3.40GHz with 8GB memory + 120Gb swap.
SHMMAX set to 16GB (echo 16384000000 > /proc/sys/kernel/shmmax)
With openblas parallelization I'm running calculation in single process.
mpirun -np 1 nwchem N8.nw > N8.nwo

But I've got issue in computation of 2-e integrals:

MRCC tiling completed in             0.0            0.0
tce_ao1e_fock2e       36.28000       36.36079
F:     1 in bytes =                87040
tce_mo1e        0.03200        0.06773
eone,etwo,enrep,energy  -1126.356944754460    460.249162408168    358.838446347621   -307.269335998670
mrcc_uhf_energy        8.78800        8.78590
tce_ao1e_fock2e       35.68800       35.74738
F:     2 in bytes =                87040
tce_mo1e        0.02400        0.02567
eone,etwo,enrep,energy  -1125.936417042576    459.900381432998    358.838446347621   -307.197589261957
mrcc_uhf_energy        9.31200        9.33206
2-e(intermediate) /mnt/scratch/cubane. in bytes=         8159223808
Ref.   1 Half 2-e         915.42        1115.33
V 2-e /mnt/scratch/cubane. in bytes=         1437934592
0:armci_malloc:malloc 1 failed: 1437934600
(rank:0 hostname:kbob-G41MT-S2 pid:23581):ARMCI DASSERT fail. ../../ga-5-2/armci/src/memory/memory.c:PARMCI_Malloc():880 cond:0

I tried to set the environment variable ARMCI_DEFAULT_SHMMAX in the different values (4096, 16000, 16384) but nothing has changed.
No additional errors reported with 16000 value.

I tried not to use GA IO-scheme.
In this case calculation of the 2-e integrals have been successfully completed, but MRCC iterations itself fails without GA initialization.

I am using development snapshot May 03, 2014 Nwchem-6.3.revision25564-src.2014-05-03 with patch http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id4530.

Can anyone help to figure out what might be the problem and show workarounds?
Thanks!
Edited On 8:36:39 PM PDT - Sat, May 31st 2014 by Vladimir


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