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://nwchemgit.github.io/Special_AWCforum/sp/id4530.
Can anyone help to figure out what might be the problem and show workarounds?
Thanks!
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