SAPT PSIO Error

Hello all,

Hopefully this is the right place to post. I’m having difficulties trying to run a SAPT2 with charge-transfer job on an ion pair. So far Psi4 only finishes the dimer calculation and then throws a PSIO_ERROR just before the monomer calculation.

I am using 0.4.21, installed via miniconda as per the instructions on the manual online. Here is the input file:

# SAPT CALCULATION: gas_conf3_fsili_avtz_SAPT2

memory 64 Gb

molecule dimer {
-1 1
 N    0.074616000    -0.140505000    -0.837663000
 S    1.435403000    0.480206000    -0.378832000
 O    2.511890000    0.035233000    -1.188148000
 O    1.358734000    1.915003000    -0.087641000
 F    1.668677000    -0.124631000    1.055241000
 S    -1.298283000    0.266230000    -0.172285000
 O    -1.701721000    -0.518058000    0.943990000
 O    -1.476214000    1.716003000    -0.053021000
 F    -2.239023000    -0.110781000    -1.352175000
--
1 1
Li    -0.130957000    2.909897000    0.065807000
units angstrom
no_reorient
symmetry c1
}

set globals {
    basis aug-cc-pVTZ
    scf_type DF
    freeze_core False
    guess sad
    basis_guess 3-21G
}

energy('sapt2+-ct')

And here is the error file that comes back from the job:

PSIO_ERROR: unit = 195, errval = 7
PSIO_ERROR: 7 (file close failed)
terminate called after throwing an instance of 'psi::PsiException'
  what():
Fatal Error: PSIO Error
Error occurred in file: /scratch/cdsgroup/conda-builds/work/src/lib/libpsio/error.cc on line: 123
The most recent 5 function calls were:

psi::PsiException::PsiException(std::string, char const*, int)
psi::psio_error(unsigned int, unsigned int)
psi::PSIO::close(unsigned int, int)
psi::sapt::SAPT2::~SAPT2()
psi::sapt::SAPT2p::~SAPT2p()

/var/spool/job798902/slurm_script: line 26: 11416 Aborted                 psi4 input output

It doesn’t tell me much about where or why Psi4 aborts.

The last few lines of the output file (under Dimer Basis SAPT):

    SAPT Results ==> NO EXCHANGE SCALING APPLIED <==
  --------------------------------------------------------------------------
    Electrostatics             -213.82419268 mH    -134.17671224 kcal mol^-1
      Elst10,r                 -222.05300178 mH    -139.34036812 kcal mol^-1
      Elst12,r                    8.22880910 mH       5.16365589 kcal mol^-1

    Exchange                     42.86211992 mH      26.89638744 kcal mol^-1
      Exch10                     40.47358637 mH      25.39755994 kcal mol^-1
      Exch10(S^2)                40.04295911 mH      25.12733725 kcal mol^-1
      Exch11(S^2)                -0.30173967 mH      -0.18934451 kcal mol^-1
      Exch12(S^2)                 2.69027323 mH       1.68817201 kcal mol^-1

    Induction                   -58.25430792 mH     -36.55513164 kcal mol^-1
      Ind20,r                   -74.46144515 mH     -46.72526421 kcal mol^-1
      Ind22                      -9.67384114 mH      -6.07042722 kcal mol^-1
      Exch-Ind20,r               26.77458045 mH      16.80130359 kcal mol^-1
      Exch-Ind22                  3.47848524 mH       2.18278253 kcal mol^-1
      delta HF,r (2)             -4.37208732 mH      -2.74352633 kcal mol^-1

    Dispersion                   -2.44131558 mH      -1.53194872 kcal mol^-1
      Disp20                     -2.38969259 mH      -1.49955480 kcal mol^-1
      Disp21                     -0.02979424 mH      -0.01869617 kcal mol^-1
      Disp22 (SDQ)               -0.04517188 mH      -0.02834578 kcal mol^-1
      Disp22 (T)                 -0.18802591 mH      -0.11798804 kcal mol^-1
      Est. Disp22 (T)            -0.21826511 mH      -0.13696343 kcal mol^-1
      Exch-Disp20                 0.24160823 mH       0.15161146 kcal mol^-1

  Total HF                         -233.63836744 mH    -146.61029513 kcal mol^-1
  Total SAPT0                      -235.78645180 mH    -147.95823847 kcal mol^-1
  Total SAPT2                      -231.36446503 mH    -145.18339977 kcal mol^-1
  Total SAPT2+                     -231.65769626 mH    -145.36740515 kcal mol^-1
  --------------------------------------------------------------------------

    SAPT Results ==> ALL S2 TERMS SCALED (see Manual) <==

    Scaling factor:     1.010754
  --------------------------------------------------------------------------
    Electrostatics             -213.82419268 mH    -134.17671224 kcal mol^-1
      Elst10,r                 -222.05300178 mH    -139.34036812 kcal mol^-1
      Elst12,r                    8.22880910 mH       5.16365589 kcal mol^-1

    Exchange scal.               42.88780653 mH      26.91250603 kcal mol^-1
      Exch10                     40.47358637 mH      25.39755994 kcal mol^-1
      Exch10(S^2)                40.04295911 mH      25.12733725 kcal mol^-1
      Exch11(S^2) scal.          -0.30498462 mH      -0.19138074 kcal mol^-1
      Exch12(S^2) scal.           2.71920478 mH       1.70632683 kcal mol^-1

    Induction scal.             -58.21689983 mH     -36.53165771 kcal mol^-1
      Ind20,r                   -74.46144515 mH     -46.72526421 kcal mol^-1
      Ind22                      -9.67384114 mH      -6.07042722 kcal mol^-1
      Exch-Ind20,r scal.         27.06251781 mH      16.98198702 kcal mol^-1
      Exch-Ind22 scal.            3.51589333 mH       2.20625646 kcal mol^-1
      delta HF,r (2) scal.       -4.66002469 mH      -2.92420976 kcal mol^-1

    Dispersion scal.             -2.43871730 mH      -1.53031827 kcal mol^-1
      Disp20                     -2.38969259 mH      -1.49955480 kcal mol^-1
      Disp21                     -0.02979424 mH      -0.01869617 kcal mol^-1
      Disp22 (SDQ)               -0.04517188 mH      -0.02834578 kcal mol^-1
      Disp22 (T)                 -0.18802591 mH      -0.11798804 kcal mol^-1
      Est. Disp22 (T)            -0.21826511 mH      -0.13696343 kcal mol^-1
      Exch-Disp20 scal.           0.24420652 mH       0.15324191 kcal mol^-1

  Total HF                         -233.63836744 mH    -146.61029513 kcal mol^-1
  Total SAPT0 scal.                -235.78385351 mH    -147.95660802 kcal mol^-1
  Total sSAPT0                     -234.90543787 mH    -147.40539387 kcal mol^-1
  Total SAPT2 scal.                -231.29877205 mH    -145.14217680 kcal mol^-1
  Total SAPT2+ scal.               -231.59200328 mH    -145.32618218 kcal mol^-1
  --------------------------------------------------------------------------

Note that this calculation works under the older version of Psi4 0.3.300

Is this something that is wrong with the installation? What information does the file 195 store?

Thank you!