I have been attempting to run a CCSD(T) calculations on a 20 atom system and i am receiving the following error:
Traceback (most recent call last):
File “/usr/local/anaconda/5.0.1-Python3.5-gcc5/envs/p4env/bin/psi4”, line 248, in
exec(content)
File “”, line 62, in
File “/usr/local/anaconda/5.0.1-Python3.5-gcc5/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver.py”, line 460, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/usr/local/anaconda/5.0.1-Python3.5-gcc5/envs/p4env/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py”, line 860, in select_ccsd_t_
return func(name, **kwargs)
File “/usr/local/anaconda/5.0.1-Python3.5-gcc5/envs/p4env/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py”, line 2206, in run_ccenergy
ccwfn = core.ccenergy(ref_wfn)
RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4_1495014881710/work/psi4/src/psi4/libpsio/toclen.cc on line: 105
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::wt_toclen(unsigned int, unsigned long)
psi::PSIO::tocwrite(unsigned int)
psi::psio_tocwrite(unsigned int)
psi::psio_error(unsigned int, unsigned int)
I am unsure what is causing this as I have run similar calculations that have succeeded. Any suggestions on how to solve this will be appreciated. Many thanks for taking the time to read this.