openmopac/mopac

Linux executable fails.

Closed this issue · 2 comments

I downloaded the Linux executable from http://openmopac.net/MOPAC2016_for_Linux_64_bit.zip

When I run it, it gives errors to the terminal and NaN's in the output:

          Sat Mar 12 14:34:24 2022  Job: 'mopac' started successfully

Intel MKL ERROR: Parameter 1 was incorrect on entry to DSYEVD.

Intel MKL ERROR: Parameter 1 was incorrect on entry to DSYEVD.```

An executable from a couple weeks ago works fine.

I've verified the problem with this build, and I suspect that MOPAC was linked against the wrong BLAS/LAPACK MKL interface in this instance. The other Linux builds (http://openmopac.net/MOPAC2016_for_CentOS-6.zip and http://openmopac.net/MOPAC2016_for_CentOS-7.zip) seem to be working fine and are practically interchangeable with the one you are trying to use. I'll notify Jimmy of this problem, and it should be simple enough for him to fix on his end.

Jimmy fixed the problem.