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.