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

SAPT
1

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+’)

2

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

3

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

4

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.

5

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！

6

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!

7

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？

8

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

9

I have met the same problem! Could you please tell me how to solve it?