Hello,
I have been using PSI4 to investigate non-covalent interactions for associating systems (hydrogen bonding and mixed influence). Most of the calculations using PCMSolver have gone quite well (14 systems optimized so far), but I have a recurring problem for several systems that I don’t understand. The error message shown below is the same for methanol-ethene, water-benzene, and water-dimethyl ether.
john@john-XPS-8500:~/Desktop/results/methanol_ethene/pcm_geometry$ psi4 methanol_ethene_pcm_geometry.in -o methanol_ethene_pcm_geometry.out -n 8 &
[1] 29666
john@john-XPS-8500:~/Desktop/results/methanol_ethene/pcm_geometry$ Performing finite difference calculations
61 displacements needed … 1PSIO_ERROR: unit = 93, errval = 17
PSIO_ERROR: 17 (Incorrect block start address)
terminate called after throwing an instance of ‘psi::PsiException’
what():
Fatal Error: PSIO Error
Error occurred in file: /home/john/psi4src/psi4/src/psi4/libpsio/error.cc on line: 129
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_error(unsigned long, unsigned long)
psi::PSIO::write(unsigned long, char const*, char*, unsigned long, psi::psio_address, psi::psio_address*)
psi::AIOHandler::call_aio()
An example input for methanol-ethylene is shown below (I added a " before the – so it wouldn’t render bold). This input file template has been used successfully for many other systems. I’m unsure why only three systems would be having trouble.
molecule methanol_ethene {
0 1
C -0.413854749185 1.828342002927 -0.696120352978
C -0.317745291380 1.781443283780 0.630511356569
H -1.194875800155 1.706916720941 1.253389637745
H 0.640772843405 1.818105336036 1.123150211971
H 0.463314865058 1.905349822583 -1.318713924635
H -1.372151456358 1.793314223242 -1.189452840148
"–
0 1
C 0.994119768699 -1.771564553839 0.216238002903
O -0.333274612129 -1.448259962555 -0.154024349535
H -0.404714264893 -0.489499309781 -0.157614895002
H 1.070470501593 -2.853346614233 0.217764206063
H 1.238553426443 -1.407590083650 1.214112381331
H 1.722162401831 -1.375692862116 -0.491670352605
}set {
basis aug-cc-pVTZ
opt_coordinates both
dynamic_level 3
scf_type pk
memory 16000mb
geom_maxiter 200
pcm true
pcm_scf_type total
}pcm = {
Units = Angstrom
Medium {
SolverType = IEFPCM
Solvent = Methanol
}
Cavity {
RadiiSet = UFF
Type = GePol
Scaling = False
Area = 0.3
Mode = Implicit
}
}optimize(‘MP2’, molecule=methanol_ethene, dertype=‘energy’)
I put all the files on Dropbox if you would like to review them. Thanks in advance for any insights or suggestions you can provide!
John