PSI4 Error in memory

hello, I have just run a work with psi4, and I have a problem. My structure is two molecules, one molecule with 60 atoms, the other one molecule with 68 atoms, and the inp file used to calculate the copper level jun-cc-pvdz, the psi4 run with error about memory not enough. How can I solve it ? How can I change the memory in
Process ID: 6338
Host: localhost.localdomain
PSIDATADIR: /home/lcc09/chenwl/psi4/share/psi4
Memory: 500.0 MiB
Threads: 16
rather than
==> Input File <==


memory 60gb

molecule dimer {
thanks!

You need to give an input file, and you need to tell us what error message you got.

I also don’t understand what your error has to do with the error message on the other topic you posted in. Are you seeing something with PSIO?

thanks for your reply! My problem is that once i used jun-cc-pvdz or 6-31+g* with the memory 60gb, the same error occured. when I used the basis set 6-31g*, it can run success, how can I used psi4 with jun-cc-pvdz or 6-31+g*? how can I changed the 500 mib here
Psi4 started on: Friday, 02 October 2020 01:01PM
Process ID: 8161
Host: localhost.localdomain
PSIDATADIR: /home/lcc09/chenwl/psi4/share/psi4
Memory: 500.0 MiB
Threads: 24

==> Input File <==


memory 16gb

my input and my output were as follows:
my input
memory 60gb

molecule dimer {
0 1
O -4.27466428 -0.01003020 -1.12934104
O -5.91192235 -1.63312939 -1.68424808
O -3.63769419 -1.30765527 1.32425713
O -5.13499319 -3.76016351 -3.59409522
O -3.64644335 2.61999001 -1.85913209
O -2.20391625 2.75938108 3.47218629
O -6.12200836 -0.90124334 3.78467131
O -5.94629728 -3.55249653 3.84159432
O -2.49782637 5.10924424 -1.97428010
O -0.86017625 4.97890930 2.90699425
O 0.32921482 5.44757540 -3.02028518
N -2.50176504 -2.89060134 -3.91308824
C -4.97169437 0.83941382 -0.16259697
C -4.63361729 -0.50049626 1.94656918
C -5.66328741 0.02240774 0.92980910
C -3.99504630 0.70111786 2.66543523
C -3.93545033 1.80329994 0.37658507
C -3.53363230 1.78276496 1.71342016
C -5.09021732 -0.60738928 -2.16360612
C -4.14223823 -1.06842127 -3.26989820
C -3.36885612 -2.34222034 -2.87554717
C -4.37346115 -3.40881945 -2.43633613
C -5.25664324 -2.86351945 -1.30330205
C -3.36336233 2.72168803 -0.52793700
C -5.36114429 -1.38242535 2.96052325
C -2.62353928 2.75796407 2.18014420
……
C 5.46958838 0.41602123 -1.23282905
C 3.28794224 0.43609814 -3.06386918
C 3.37952521 1.39007221 2.64513623
}

set {
scf_type DF
freeze_core True
basis jun-cc-pvdz
}
my out put error
energy(‘sapt0’)
Traceback (most recent call last):
File “/home/lcc09/chenwl/psi4/bin/psi4”, line 287, in
exec(content)
File “”, line 157, in
File “/home/lcc09/chenwl/psi4/lib//python3.6/site-packages/psi4/driver/driver.py”, line 556, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/lcc09/chenwl/psi4/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-pVDZ”)
–> energy(‘sapt0’)

Psi4 stopped on: Friday, 02 October 2020 04:31PM
Psi4 wall time for execution: 3:29:55.72

*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.

  • Please read our guidelines for topics. Code like that always needs to be enclosed in triple backticks.
  • I’ll need the entire input file to try to reproduce anything.
  • There should be additional information that was written to stderr. Depending on details of the computer you ran this on, that could have been outputted to the terminal or some other file. If you have that, please give that to me.
  • The 500 MiB line is almost certainly not the problem. That is the memory Psi thinks it needs before it processes your input file. Very early in the output file, you should see it change the amount of memory it uses to your 60 GB.
  • I recommend that you check to see if you have set your scratch directory properly, especially if this is your first time using Psi4 for a large calculation.

thanks! I can not upload my input and output file because I am new users. I have copy my input file as follows in triple backticks. I have checked my scratch directory with command free -h, and there is 61gb space, and I can run psi4 successfully with basis set 6-31g*, however, it can not run with basis set 6-31+g* or jun-cc-pvdz.
my input file
‘’'memory 60gb

molecule dimer {
0 1
O -4.27466428 -0.01003020 -1.12934104
O -5.91192235 -1.63312939 -1.68424808
O -3.63769419 -1.30765527 1.32425713
O -5.13499319 -3.76016351 -3.59409522
O -3.64644335 2.61999001 -1.85913209
O -2.20391625 2.75938108 3.47218629
O -6.12200836 -0.90124334 3.78467131
O -5.94629728 -3.55249653 3.84159432
O -2.49782637 5.10924424 -1.97428010
O -0.86017625 4.97890930 2.90699425
O 0.32921482 5.44757540 -3.02028518
N -2.50176504 -2.89060134 -3.91308824
C -4.97169437 0.83941382 -0.16259697
C -4.63361729 -0.50049626 1.94656918
C -5.66328741 0.02240774 0.92980910
C -3.99504630 0.70111786 2.66543523
C -3.93545033 1.80329994 0.37658507
C -3.53363230 1.78276496 1.71342016
C -5.09021732 -0.60738928 -2.16360612
C -4.14223823 -1.06842127 -3.26989820
C -3.36885612 -2.34222034 -2.87554717
C -4.37346115 -3.40881945 -2.43633613
C -5.25664324 -2.86351945 -1.30330205
C -3.36336233 2.72168803 -0.52793700
C -5.36114429 -1.38242535 2.96052325
C -2.62353928 2.75796407 2.18014420
C -2.46925031 3.69324814 -0.06567396
C -2.09142828 3.71243915 1.29633713
C -6.37356525 -3.81266956 -0.90034902
C -5.14659923 -2.88384345 2.90491525
C -1.86957830 4.67666823 -1.01712203
C -1.04244724 4.68064927 1.73524117
C -0.48421822 5.11300232 -0.70536401
C -0.13886320 5.21828734 0.66382409
C 0.44752282 5.54754338 -1.67500808
C 1.06002086 5.80242843 1.06491512
C 1.65675489 6.12755546 -1.25117405
C 1.95366690 6.26573650 0.09789105
C -0.37133419 4.36790727 -3.64395522
H -5.72885147 1.40904784 -0.72027101
H -6.37816349 0.65972875 1.46119014
H -6.21717740 -0.79368534 0.46358607
H -3.13122022 0.30709087 3.21990827
H -4.71553136 1.08982285 3.39727729
H -5.78667339 0.16096174 -2.52379914
H -3.44410721 -0.26033619 -3.51746922
H -4.74700227 -1.28263432 -4.15708526
H -2.74411708 -2.11625029 -2.00613410
H -3.81501907 -4.27844049 -2.05906711
H -4.60745620 -2.66778341 -0.43959299
H -3.46619918 -0.96483324 0.42901407
H -6.95592635 -3.39471956 -0.07372297
H -7.05326734 -3.97184260 -1.74338708
H -5.96233320 -4.77581062 -0.57754400
H -1.85262202 -2.17655326 -4.23757327
H -3.07677706 -3.16937038 -4.70664830
H -4.07311114 -3.07480842 3.06515726
H -5.35735925 -3.22717648 1.88021918
H -5.56889119 -4.60953859 -3.43014921
H -3.77941532 1.66834293 -2.02811010
H -2.63096825 2.03576301 3.95415532
H 1.27366387 5.87649747 2.12511819
H -6.41580132 -2.85374150 4.33611935
H 2.35552093 6.44121755 -2.01995111
H 2.89833495 6.71099756 0.39720607
H -0.36905315 3.47441821 -3.01102418
H 0.17482786 4.15881928 -4.56775129
H -1.40361627 4.64777525 -3.85812124

0 1
C 1.56545627 -3.24807720 -2.42018813
C 2.22231327 -2.20561809 -3.19222319
C 3.59917137 -2.01242802 -3.07515118
C 4.37758446 -2.85425105 -2.18181812
C 3.74779145 -3.85488515 -1.44091006
C 2.31315836 -4.05520922 -1.56184807
C 0.26920016 -2.74602421 -1.99757711
C 0.12455909 -1.39217112 -2.50907314
C 1.33130816 -1.05820705 -3.24829720
C 1.85294315 0.23506407 -3.18430919
C 4.14253635 -0.66542890 -3.00946518
C 5.40183051 -2.02808295 -1.56465707
C 5.75525551 -2.23556195 -0.23103698
C 5.09923553 -3.27796605 0.54092108
C 4.11619949 -4.07115815 -0.05166596
C 2.90935042 -4.40520722 0.68630509
C 1.79506534 -4.39609927 -0.24703098
C 0.54969922 -3.91498629 0.15799905
C -0.22805187 -3.07283425 -0.73585001
C -0.51361400 -0.41883008 -1.73843108
C -1.02794302 -0.75939212 -0.42092799
C -0.88803495 -2.05862621 0.07016405
C -0.52554792 -2.27613621 1.46039815
C 0.36685119 -3.42153026 1.51398415
C 1.43689727 -3.43054022 2.40978621
C 2.73402038 -3.93241319 1.98735218
C 3.75809042 -3.10603409 2.60461123
C 4.91663549 -2.78562802 1.89621818
C 5.25656043 -0.67530186 -2.07606411
C 4.67621732 0.88668623 2.22194120
C 5.17471935 1.21314428 0.96023411
C 4.39650626 2.05622131 0.06729705
C 3.15208415 2.53929629 0.47289607
C 2.63259512 2.19912224 1.78858917
C 2.72324221 0.34702711 3.41695129
C 3.61463432 -0.79996094 3.47066429
C 4.82168639 -0.46627986 2.73279924
C 5.45922645 -1.43881191 1.96163018
C 5.97777449 -1.09895786 0.64713609
C 5.83786441 0.19976623 0.15667305
C 4.57917129 1.56344628 -1.28852305
C 3.51040421 1.57339823 -2.18593512
C 2.21361909 2.07579621 -1.76365008
C 2.03904006 2.54385524 -0.46117299
C 0.83537099 2.20472117 0.27672006
C 1.19842103 1.99558717 1.66734916
C 0.56706902 0.99712707 2.40985522
C 1.34581312 0.15489004 3.30284628
C 3.09403333 -2.09313605 3.40825529
C 1.65952924 -2.29371112 3.28798228
C 0.80330813 -1.19297608 3.23661828
C -0.31161695 -1.18422512 2.30329621
C -0.45520702 0.16872997 1.79181217
C -0.80428205 0.37524997 0.45703507
C -0.15004805 1.41667607 -0.31535298
C 0.02925499 0.92804904 -1.67223508
C 1.18958106 1.24769011 -2.38018913
C 5.46958838 0.41602123 -1.23282905
C 3.28794224 0.43609814 -3.06386918
C 3.37952521 1.39007221 2.64513623
}

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

energy(‘sapt0’)
‘’’

Backticks are `, not '.

Anyways, I’ve modified permissions so that you can upload files now. Please upload the output file, as well as whatever was printed to terminal, if you have it.

now I can upload my input and output file! the notice “Sorry, the file you are trying to upload is not authorized (authorized extensions: jpg, jpeg, png, gif, ico, dat, py, txt).” appeared. Thus I just upload the input file dox-c6011.txt , the output file dox-c6011-out.txt here. Thanks for your reply!
dox-c6011.txt (5.9 KB)
dox-c6011-out.txt (194.6 KB)

You’ve specified 16 GB of RAM to be distributed across 24 threads. Are you sure that’s what you meant to use? If you meant for each thread to have 16 GB of RAM, you need memory 384gb.

thanks for your reply! May I set 8 cpu and memory 4gb and thus the memory is 32, which 32< my rest memory, and it can run success?

No, the memory you specify in your input file is the total RAM, not the RAM per thread.

I don’t have a good estimate as to what kind of resources a system like this would require. @sherrill might have a better idea.