Invalid free
when running cpcmx on methane, only for certain solvents
#1115
Labels
unconfirmed
This report has not yet been confirmed by the developers
Describe the bug
CPCM-X calculations on methane with certain solvents crash just after finishing the
CPCM-X post-SCF solvation evaluation
SCF iterations.To Reproduce
Run a
xtb meth.sdf --cpcmx <solvent>
with seemingly any other solvent, but water. I have at least seen this for acetonitrile, toluene, and benzene.(Had to upload as txt)
meth_out.txt
meth_sdf.txt
Expected behaviour
Should run successfully consistently.
Additional context
Seems to be related to this other issue #1049. But in their case, they compiled with gfortran/gcc, while I used ifort/gcc on Linux and ifort/msvc on Windows.
Interestingly, the failure is somewhat sporadic and even subtle changes to the calculation can make it go away. For example, if I use
-cpcmx
in my submission, the output file warns about using a single dash, but the calculation actually proceeds to completion:single_dash_meth_out.txt
On Windows, its even more sporadic, where if I run it repeatedly from the restart file, it will sometimes fail and sometimes not.
It doesn't seem to be related to the number of threads; while the attached outputs were run without
OMP_NUM_THREADS
orMKL_NUM_THREADS
set, I reran these multiple times with both of these environment variables set to 1 and this did not resolve the failures.The text was updated successfully, but these errors were encountered: