Simple CCSD calculation fails for a large molecule

build
1

Dear developers,

I am facing the following error at the end of the transformation step:

!----------------------------------------------------------------------------------!
! !
! Fatal Error: PSIO_ERROR: 21 (File not opened) !
! You need to open file 102 before you attempt this operation, !
! If you’re a user, contact developers immediately. This is a bug. !
! If you’re a developer, get yourself some coffee. !
! Error occurred in file: /home/conda/feedstock_root/build_artifacts/psi4_17074359 !
! 38068/work/psi4/src/psi4/libpsio/error.cc on line: 135 !
! 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 long, unsigned long) !
! psi::PSIO::write(unsigned long, char const*, char*, unsigned long, !
! psi::psio_address, psi::psio_address*) !
! !
!----------------------------------------------------------------------------------!

the input file is:
#! r2b in vacuum
memory 128 gb
molecule r2b {
0 1
N 0.0253873558 -1.6119352756 -0.8078689749
some other 30 lines
H -0.2512351145 2.7229655250 4.0785293109
}
set{
basis aug-cc-pvdz
reference rhf
guess sad
df_scf_guess false
e_convergence 6
r_convergence 3
freeze_core true
}
cc_energy, wfn = properties(‘ccsd’, properties=[‘dipole’], return_wfn=True)

The molecule has C1 symmetry, the number of basis functions: 618

The analogous test for water has passed :slight_smile:

I would greatly appreciate any hint.
Kind regards,
Jacek

2

Looks like a job for the @crawdad group.

My guess is that with a system that large, the CC integral transform code switches to an algorithm that hasn’t been properly tested, and the CC code thinks a file is opened that is not.

3

Not enough information about the location of the error to debug this remotely. Jacek, if you want to contact me directly, feel free. We’ve run calculations this size before, so I doubt it’s in “an algorithm that hasn’t properly been tested”.