The calculation of SAPT2+ fail, Fatal Error: PSIO Error

Dear PSI4 community,
I use SAPT2+ method to calculate the interaction energy.
Although I give 2000 GB memory to calculate it (my system is large, about 86 atoms), some error still occur. Please see the following error. Do you also meet these error? Can I correct them?

Thank you!

PSIO_ERROR: unit = 197, errval = 12
PSIO_ERROR: 12 (error writing to file)
Traceback (most recent call last):
File “/root/psi4conda/bin/psi4”, line 287, in
exec(content)
File “”, line 104, in
File “/root/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py”, line 556, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/root/psi4conda/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py”, line 3404, in run_sapt
e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn)

RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/libpsio/error.cc on line: 128
The most recent 5 function calls were:

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

Printing out the relevant lines from the Psithon --> Python processed input file:
“”",“dimer”)
core.IO.set_default_namespace(“dimer”)
core.set_global_option(“SCF_TYPE”, “DF”)
core.set_global_option(“FREEZE_CORE”, “True”)
core.set_global_option(“BASIS”, “jun-cc-pVTZ”)
–> energy(‘sapt2+’)

Hi.
Which psi4 version is this?
Are you setting a custom scratch directory or using the default setting (which is /tmp)?

The version Psi4conda-1.3.2-py36-Linux-x86_64.
The custom scratch directory is /root/psi4conda/123

I assume you have full access to that root directory and it has the 2Tb space you mentioned. Having it in /root is an uncommon choice.

Can you upload you input file for us to check?
I want to know if you are using a zmatrix as input or any other odd settings.
You can remove the molecule data if you don’t want to share it.

Thank you for your reply。
This is my input file.
memory 2000 GB

molecule dimer {
0 1
C 0.61307005 0.62445358 0.08558644
O 1.52561125 -0.09483808 0.07561177
O -0.25481626 1.38827918 0.14817749

0 1
O 2.74423472 0.29813947 3.07091236
H 2.51045367 -0.63972523 2.80454618
H 3.25129354 0.22028313 3.88439994
O 2.13981415 -2.16808995 2.37295222
H 2.57098505 -2.41648617 1.48888646
H 2.41133385 -2.85350762 2.99090394
O 4.16848453 1.43144314 0.98337840
H 3.68309047 1.02641217 1.73438991
H 4.93292871 1.87798112 1.35772001
O 3.30612827 -2.86390735 0.17761971
H 2.68985892 -3.30115708 -0.44515891
H 3.67621015 -2.09193041 -0.28646944
O 4.45792286 -0.55514596 -0.96309505
H 4.41487075 0.16105174 -0.30047130
H 5.37116178 -0.60756866 -1.25733293
O 2.79042544 0.07123333 -3.26373219
H 2.31398107 0.90679131 -3.11408318
H 3.31401234 -0.08054732 -2.46388422
O -1.81997444 4.39847837 -0.17615442
H -1.04248001 4.25203836 0.38097891
H -2.47269560 3.74414455 0.12639154
O -1.36144627 3.17823489 -2.68592433
H -1.46553236 3.70346756 -1.86793553
H -0.42310079 2.93245727 -2.71804424
O 2.49715396 3.33786290 -0.39853908
H 1.84389147 3.65677549 0.24948012
H 3.05618720 2.69773084 0.06692557
O 0.58468331 4.11709973 1.51301255
H 0.52311393 3.40334285 2.17682956
H 0.68402026 4.94034043 1.99842825
O 1.48074383 2.56230314 -2.77518780
H 1.79446875 3.17432094 -3.44702504
H 1.85550316 2.88162769 -1.92068741
O -0.53661873 -3.18580673 2.22486893
H -1.28411813 -2.56169262 2.32939977
H 0.28086304 -2.66405590 2.21510069
O -2.72040324 -1.52346436 2.59220833
H -3.20194748 -1.73387897 3.39674338
H -2.51036693 -0.55084031 2.64220622
O -4.56031040 -2.00861336 0.41592496
H -3.97431116 -1.73934115 1.14076488
H -4.81800502 -1.19270255 -0.04991700
O -2.72250746 -3.15695358 -1.30078450
H -3.42573963 -2.85304255 -0.68908481
H -2.19740980 -3.81283970 -0.82205769
O -0.68034086 -4.69591471 0.06151402
H -0.83237388 -5.59511298 0.36278485
H -0.63963249 -4.12907301 0.88091562
O 1.49083030 -4.10598600 -1.49198071
H 0.68607929 -4.34405106 -0.97558751
H 1.74568225 -4.89553450 -1.97621984
O 0.81756287 -1.89772529 -3.31564386
H 1.12913454 -2.63561192 -2.77332530
H 1.54681355 -1.24667050 -3.34475718
O -1.00966924 -1.03687516 -1.46149142
H -1.62608816 -1.80290873 -1.39726691
H -0.39665658 -1.27328523 -2.19251872
O -3.38462690 2.10429501 0.48630062
H -3.02712500 1.64841135 -0.32490529
H -4.33677363 1.96790989 0.41492451
O -5.21235014 0.33629504 -1.08000685
H -5.88991709 0.17924166 -1.74167632
H -4.38093736 0.52544429 -1.56997117
O -2.70747476 0.97967260 -1.82526644
H -2.04845242 0.23980843 -1.75839614
H -2.25488431 1.73333735 -2.27165454
O -2.20632414 1.06719973 2.69127187
H -2.64840231 1.45850395 1.90127734
H -1.27024316 1.29059930 2.60711979
O 0.51215501 1.93809206 3.25338653
H 0.20458822 1.99056337 4.16264629
H 1.28714575 1.33979324 3.24648344
}

set {
scf_type DF
freeze_core True
basis jun-cc-pVTZ
}

energy(‘sapt2+’)

Thank you!

Are you writing this in the input? Do you have that much RAM ? (not disk space)
When I run your input the estimated memory usage is at roughly 1 TiB.
This is indeed a big calculation!

Yes, I am writing this in the input file. the RAM of my cumputer is 96GB. Can it only be solved by reducing the calculation accuracy?

SAPT0 computations with the recommended jun-cc-pVDZ basis set are a suitable for big complexes.
http://psicode.org/psi4manual/master/sapt.html#sapt0