Hi!
I am very new to psi4. I tried to do the EDA (energy decomposition analysis) with psi4 for my water cluster system. Unfortunately, my calculation terminated with the following error. I want to know is it due to memory problem or some other issues?
Although, it worked well for a water dimer system.
Thanks in advance
Ind20,r (A<-B) = -0.000023373068 [Eh]
Ind20,r (B<-A) = -0.000125298200 [Eh]
Ind20,r = -0.000148671268 [Eh]
Exch-Ind20,r (A<-B) = 0.000013710825 [Eh]
Exch-Ind20,r (B<-A) = 0.000129146750 [Eh]
Exch-Ind20,r = 0.000142857575 [Eh]
An error has occurred python-side. Traceback (most recent call last):
File “”, line 167, in
File “/home/miniconda/share/psi4/python/driver.py”, line 446, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/homeI/miniconda/share/psi4/python/procedures/proc.py”, line 2920, in run_sapt
e_sapt = psi4.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn)
RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/cdsgroup/conda-builds/work/src/lib/libpsio/error.cc on line: 128
The most recent 5 function calls were:
psi::PsiException::PsiException(std::string, char const*, int)
psi::psio_error(unsigned int, unsigned int)
psi::PSIO::rw(unsigned int, char*, psi::psio_address, unsigned long, int)
psi::sapt::SAPT::zero_disk(int, char const*, int, int)
psi::sapt::SAPT0::q12()