Hello, dear everyone, the sapt calculation have an error, but i don’t know how to solve this. Please help，thank you .
Traceback (most recent call last):
File “/home/ai/anaconda3/envs/p4env/bin/psi4”, line 287, in
exec(content)
File “”, line 56, in
File “/home/ai/anaconda3/envs/p4env/lib//python3.7/site-packages/psi4/driver/driver.py”, line 556, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/ai/anaconda3/envs/p4env/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py”, line 3309, in run_sapt
dimer_wfn = scf_helper(‘RHF’, molecule=sapt_dimer, **kwargs)
File “/home/ai/anaconda3/envs/p4env/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py”, line 1363, in scf_helper
e_scf = scf_wfn.compute_energy()
File “/home/ai/anaconda3/envs/p4env/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 84, in scf_compute_energy
self.initialize()
File “/home/ai/anaconda3/envs/p4env/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 198, in scf_initialize
self.initialize_jk(self.memory_jk_, jk=jk)
File “/home/ai/anaconda3/envs/p4env/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 125, in initialize_jk
jk.initialize()
RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1563933640427/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)
psi::PSIO::write_entry(unsigned long, char const*, char*, unsigned long)
psi::DiskDFJK::initialize_JK_core()
Printing out the relevant lines from the Psithon → Python processed input file:
“”")
core.IO.set_default_namespace("")
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: Tuesday, 09 March 2021 05:21PM
Psi4 wall time for execution: 0:06:28.08
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.