All TCE computing requires a huge amount of RAM.
There are an options 2eorb and 2emet which allow more economical use of memory, but 2EORB works only with CCSD/CCSD(T) RHF/ROHF references and 2EMET=3/idiskx=1 with CCSD/CCSD(T) UHF reference. In the case of MR-CCSD and CCSDT such method is not suitable.
I tried to use different I/O schemes (fortran, eaf) and found that in the case of CCSDT calculation everything works fine, but in the case of MR-CCSD using I/O schemes (fortran, eaf) leads to an error (I think when trying to use GA array).
Such an error occurs if you use (fortran, eaf) I/O schemes with CCSD.
Surprising is the fact that in CCSDT case everything works.
Thanks in advance if you could explain the reasons for this program's behavior.
Example with error in development snapshot February 24, 2015 Nwchem-dev.revision26871-src.2015-02-24:
title "N8-cubane MK-CCSD(2,2)/cc-pVDZ calculation"
scratch_dir /mnt/scratch
memory stack 100 mb heap 100 mb global 1000 mb
geometry
symmetry C2v
N 1.05441608 -0.77535101 -0.01369174
N 1.05441608 0.77535101 -0.01369174
N 0.00000000 -0.98791056 -1.03990790
N 0.00000000 0.98791056 -1.03990790
N 0.00000000 -0.75710570 1.06729139
N 0.00000000 0.75710570 1.06729139
N -1.05441608 -0.77535101 -0.01369174
N -1.05441608 0.77535101 -0.01369174
end
scf
direct
end
basis spherical
N library cc-pVDZ
end
tce
mkccsd
2emet 1
io fortran
freeze atomic
end
mrccdata
root 1
nref 2
22222222222222222222222222220
22222222222222222222222222202
end
task tce energy
Error
MRCC tiling completed in 0.0 0.0
tce_ao1e_fock2e 13.13436 13.11165
F: 1 in bytes = 44864
tce_mo1e 0.01232 0.00842
eone,etwo,enrep,energy -1350.825545840117 532.593254393754 383.331702590501 -434.900588855862
mrcc_uhf_energy 3.60661 3.55607
tce_ao1e_fock2e 13.84977 13.84197
F: 2 in bytes = 44864
tce_mo1e 0.01221 0.00837
eone,etwo,enrep,energy -1350.544140578163 532.463964282863 383.331702590501 -434.748473704798
mrcc_uhf_energy 3.60278 3.55067
2-e(intermediate) /mnt/scratch/N8.v2i in bytes= 2358272000
Ref. 1 Half 2-e 456.73 368.62
V 2-e /mnt/scratch/N8.v200 in bytes= 407298240
Ref. 1 2-e transform. completed
2-e(intermediate) /mnt/scratch/N8.v2i in bytes= 2358272000
Ref. 2 Half 2-e 458.38 368.67
V 2-e /mnt/scratch/N8.v200 in bytes= 407298240
Ref. 2 2-e transform. completed
Integral replication completed.
Proceeding the allocation of the memory for intermediates.
T2: 1 in bytes = 10729792
T1: 1 in bytes = 6976
T2: 2 in bytes = 10699136
T1: 2 in bytes = 7040
Done.
Symmetry of references
Ref. 1 sym:a1
Ref. 2 sym:a1
MR MkCCSD, version 1.0
Heff
=============================================
0 1 -818.23229145 0.05208125
0 2 0.05208125 -818.08017630
Eigenvalues (real and imaginary)
=============================================
-818.248414191633 0.00000000
-818.064053550030 0.00000000
Left eigenvectors
=============================================
1 -0.95527367 -0.29572320
2 0.29572320 -0.95527367
Right eigenvectors
=============================================
VR 1 -0.95527367 -0.29572320
VR 2 0.29572320 -0.95527367
Target root: 1
MkCC iter. # 1 -818.2484141916329 -434.9167116011317 -818.2484141916329
0:ga_zero: ARRAY NOT ACTIVE:Received an Error in Communication
|