loriab,
Thanks for the quick reply! I think I already have psi4conda
installed into the root user’s account (this just requires running the install script as root, right?). Whenever I try to run bin/psi4
, the import psi4
works fine, but problems show up in exec(content)
. Though I guess I’m not sure that the problem is psi4
can’t reach its dependencies with sudo
, just that it spits out errors without sudo
and works fine with it.
Here’s a mysterious stack trace if it might help:
psi4 psi4conda/share/psi4/samples/cc1/input.dat
/srv/platform/platform/deploy/psi4conda/lib/python2.7/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
Traceback (most recent call last):
File "/srv/platform/platform/deploy/psi4conda/bin/psi4", line 248, in <module>
exec(content)
File "<string>", line 28, in <module>
File "/srv/platform/platform/deploy/psi4conda/lib//python2.7/site-packages/psi4/driver/driver.py", line 1050, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs)
File "/srv/platform/platform/deploy/psi4conda/lib//python2.7/site-packages/psi4/driver/driver.py", line 606, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/srv/platform/platform/deploy/psi4conda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py", line 788, in select_ccsd_gradient
return func(name, **kwargs)
File "/srv/platform/platform/deploy/psi4conda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py", line 2231, in run_ccenergy_gradient
ccwfn = run_ccenergy(name, **kwargs)
File "/srv/platform/platform/deploy/psi4conda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py", line 2179, in run_ccenergy
ref_wfn = scf_helper(name, **kwargs) # C1 certified
File "/srv/platform/platform/deploy/psi4conda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py", line 1330, in scf_helper
e_scf = scf_wfn.compute_energy()
RuntimeError:
Fatal Error: PSIOManager cannot get a mirror file handle
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4_1495009270718/work/psi4/src/psi4/libpsio/filemanager.cc on line: 190
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, char const*, int)
psi::PSIOManager::mirror_to_disk()
psi::PSIOManager::open_file(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > const&, int)
psi::PSIO::open(unsigned int, int)
psi::Matrix::save(psi::PSIO*, unsigned int, psi::Matrix::SaveType)