CCSD polarizability

Hi there,
I am facing a problem calculating CCSD polarizability.
Sharing last few lines of the output.

``````	Wfn Parameters:
--------------------
Wavefunction         = CCSD
Number of irreps     = 1
Number of MOs        = 615
Number of active MOs = 615
AO-Basis             = NONE
Semicanonical        = false
Reference            = RHF
Print Level          = 1

IRREP	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
-----	-----	------	------	------	------	------
A	   615	    0	    24	    0	    591	    0
Transforming integrals...
IWL integrals will be deleted.
(OO|OO)...
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (nn|nn) nbuckets = 3
Constructing frozen core operators
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(OO|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OO|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|OO)...
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|OO)...
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
Frozen core energy     =      0.00000000000000

Size of irrep 0 of <ab|cd> integrals: 121997.217 (MW) / 975977.736 (MB)
Total:                                121997.217 (MW) / 975977.736 (MB)

Size of irrep 0 of <ia|bc> integrals:   4954.202 (MW) /  39633.614 (MB)
Total:                                  4954.202 (MW) /  39633.614 (MB)

Size of irrep 0 of tijab amplitudes:     201.186 (MW) /   1609.487 (MB)
Total:                                   201.186 (MW) /   1609.487 (MB)

Traceback (most recent call last):
File "/home/hp/psi4conda/bin/psi4", line 333, in <module>
exec(content)
File "<string>", line 39, in <module>
File "/home/hp/psi4conda/lib//python3.8/site-packages/psi4/driver/driver.py", line 905, in properties
wfn = procedures['properties'][lowername](lowername, **kwargs)
File "/home/hp/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/proc.py", line 3092, in run_cc_property
ccwfn = run_ccenergy(name, **kwargs)
File "/home/hp/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/proc.py", line 2744, in run_ccenergy
core.cctransort(ref_wfn)

RuntimeError:
Fatal Error: PSIO_ERROR: 12 (error writing to file)

Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1628017372763/work/psi4/src/psi4/libpsio/error.cc on line: 133
The most recent 5 function calls were:

psi::PSIO::rw(unsigned long, char*, psi::psio_address, unsigned long, int)
psi::DPD::file4_mat_irrep_wrt(psi::dpdfile4*, int)

Printing out the relevant lines from the Psithon --> Python processed input file:
unit angstrom
Printing out the relevant lines from the Psithon --> Python processed input file:
unit angstrom
noreorient
""")
core.IO.set_default_namespace("")
core.set_global_option("BASIS", "def2-qzvppd")
--> properties('ccsd',properties=['polarizability'])
``````

This is the sample input,

``````memory 96gb

molecule {

C -0.085645 -0.031660 0.042236
N -0.622926 -1.200974 -0.632187
C -0.592638 1.291559 -0.531072
O -1.071436 1.443008 -1.625520
O -0.427768 2.316158 0.340628
H -0.740932 3.121305 -0.098162
H -1.631665 -1.234889 -0.547775
H -0.396590 -0.065420 1.088303
H -0.422026 -1.154003 -1.625043
C 1.447420 -0.048364 -0.006558
H 1.870311 0.802066 0.525575
H 1.808178 -0.969475 0.447100
H 1.795925 -0.016801 -1.040551

unit angstrom
noreorient
}

set {
basis def2-qzvppd
}

properties('ccsd',properties=['polarizability'])
``````

I think this is an issue of large scratch file, I may be wrong.

Apart from this issue, can anyone tell me the memory requirement of this type of job? I have 128GB of memory and 16 core. But the core utilization was very less (less than 4) throughout the job.
Thank You.

It seems that I am getting this error due to large file IO which can not be held by the default \tmp diractory. This issue is discussed here.
I also have set a scratch directory as mentioned in manual.
For the information, the scratch is set up here,

``````export PSI_SCRATCH=/home/prasanta/psi4conda/scratch
``````

However, size of the integrals are very large. That sometime exceeds my disk space.

``````Filesystem      Size  Used Avail Use% Mounted on
udev             63G     0   63G   0% /dev
tmpfs            13G  3.1M   13G   1% /run
/dev/nvme0n1p2  938G   37G  854G   5% /
tmpfs            63G     0   63G   0% /dev/shm
tmpfs           5.0M  4.0K  5.0M   1% /run/lock
tmpfs            63G     0   63G   0% /sys/fs/cgroup
``````

Is there any way to bypass this?
Thank You.

With 591 virtual MOs this looks like a large calculation for conventional integrals. There are no tricks except reducing the basis set. Perhaps def2-TZVPPD is enough?

So it seems @hokru . Thank you for the clarification. I have to reduce the basis.

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