Help with the example reactions about autode HOT 8 CLOSED

Hello, it looks like there isn't a working electronic structure package available. Would you mind trying the quickstart test here and seeing what happens?

(nb. the tests are written such that they can be run without any electronic structure calculations, so passing tests in this instance doesn't mean all is well, unfortunately)

The first error is very unhelpful – thanks for pointing it out! I'll add a more helpful exception.

from autode.

Hello Tom, I ran the quick test with both ORCA and G09.
ORCA : -0.982686168659 Atoms([Atom(H, 0.3883, 0.0000, 0.0000), Atom(H, -0.3883, 0.0000, 0.0000)])
G09 (With B3LYP/3-21G) : -1.17075200105 Atoms([Atom(H, 0.3732, 0.0000, 0.0000), Atom(H, -0.3732, 0.0000, 0.0000)])

However, if I try to do the 1,2 hydrogen shift in a propyl radical example under usage, I would get the following error:
raise CouldNotGetProperty('Could not find Hessian file')
autode.exceptions.CouldNotGetProperty: Could not find Hessian file

What happen is the all the ORCA calculations end with an error "ORCA finished by error termination in GTOInt"

from autode.

Thanks for the additional info! The result of the quick test looks fine to me, so it looks like ORCA is crashing with any longer/bigger calculations. Perhaps there isn't enough memory on your machine to satisfy the default requirement (4 GB per core, so 32 GB in the 1,2 hydrogen shift example that uses 8 cores)? This can be changed with e.g.

ade.Config.max_core = 1000

to use a maximum of 1 GB per core.

from autode.

No, I'm still getting the error.

ORCA finished by error termination in GTOInt
Calling Command: mpirun -np 2 /orca_4_2_1_linux_x86-64_shared_openmpi314/orca_gtoint_mpi product_opt_orca.int.tmp product_opt_orca
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run

from autode.

Hmm, in which case it may be something to do with the parallelisation. Could you try:

ade.Config.n_cores = 1

from autode.

Thank you for your help. It seems the issue is with parallelization. But it took almost 15min. to finish the calculation for the 1,2 hydrogen shift.

from autode.

No problem at all – glad we've narrowed it down. Perhaps run

mpirun --version

to check the correct (3.1.4) OpenMPI version is being called, and that the correct OpenMPI library version is present in $LD_LIBRARY_PATH

from autode.

As this doesn't seem to be an autodE issue I'm going to close this issue. Hopefully it's now working correctly! Please feel free to reopen if it's not.

Tom

from autode.