PSIO Error SAPT Calculation

1

Hello ! My input file is this:

ch3br_acetone scan_0

import numpy as np
memory 50 GB

R1_vals=[2]
A2_vals=[120]

table=Table(rows=[‘R’,‘A’], cols=[‘E(Electrostatics)’,‘E(Exchange)’,‘E(Induction)’,‘E(Dispersion)’,‘E(Total Energy)’])

set globals {
basis aug-cc-pvtz
}

set sapt {
freeze_core true
}

for R in R1_vals:
for A in A2_vals:
molecule ch3br_acetone {
0 1
C 1.66377387 -1.32472403 -0.84777241
O 1.39608707 -0.23205590 -0.53660550
C 1.24296544 -2.19870658 -2.00332136
C 2.81788687 -1.82715434 -0.01602390
H 0.95704933 -3.18525338 -1.63652765
H 0.41027359 -1.74358652 -2.53069655
H 2.08250621 -2.34085277 -2.68491723
H 2.57413676 -2.80375341 0.40397652
H 3.69825886 -1.95966771 -0.64609733
H 3.03567730 -1.12420664 0.78214053
–
0 1
Br 2 R 1 130.0 3 180.0
C 11 1.92520 2 A 1 90.0
X 11 1.0 2 90.0 1 180.0
H 12 1.083 11 107.949 13 -24.154
H 12 1.083 11 107.949 13 -136.348
H 12 1.083 11 107.949 13 97.640

            }


            ch3br_acetone.R=R
            ch3br_acetone.A=A
            energy('sapt2+3',molecule=ch3br_acetone)
            Eelst = get_variable('SAPT2+3 ELST ENERGY')
            Eexch = get_variable('SAPT2+3 EXCH ENERGY')
            Eind  = get_variable('SAPT2+3 IND ENERGY')
            Edisp = get_variable('SAPT2+3 DISP ENERGY')
            ET    = get_variable('SAPT2+3 TOTAL ENERGY')
            table[R][A] = [Eelst, Eexch, Eind,Edisp,ET]
           #print("%f %f %f %f %f %f %f" %(R,A,Eelst,Eexch,Eind,Edisp,ET))

print(table)

Error that gets displayed:

RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4_1495009270718/work/psi4/src/psi4/libpsio/error.cc on line: 129
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
psi::psio_error(unsigned int, unsigned int)
psi::PSIO::rw(unsigned int, char*, psi::psio_address, unsigned long, int)
psi::sapt::SAPT2p3::disp30_amps(int, char const*, int, char const*, char const*, int, char const*, char const*, int, int, int, double*, int, int, int, double*, int, char const*)
psi::sapt::SAPT2p3::amplitudes()

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

what can I do now ? How to solve this PSIO error ? and what’s the reason for it ?
If anyone can help me in this , it would be grateful.

Thank you,

2

“Fatal Error: PSIO Error” — This error typically means you filled the disk, and there’s not enough room to write the files that are required. You need a larger scratch disk.

Check out the section of the manual that discusses the scratch disk:

http://www.psicode.org/psi4manual/1.1/external.html#scratch-files-and-elementary-restart

Best,
David

1 Like