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!