I would like to use ORCA-3.0.1 under the following Linux version:
5.10.0-10-amd64 #1 SMP Debian 5.10.84-1 (2021-12-08) x86_64 GNU/Linux
and Intel version
2021.5.0. This old ORCA version is required by the autoPES2020.1 program of Szalewicz and co-workers.
Until the latest upgrade of our cluster, ORCA-3.0.1 worked properly, but now produces a segmentation fault without printing ANYTHING into the output file and just writing "Segmentation fault" into stderr. The last upgrade concerned the Intel compiler and the associated libraries.
I try to execute the following command exactly in the directory where the ORCA-3.0.1 executables are located:
./orca test.inp > test.out
The content of the file
test.inp is the following:
! HF def2-TZVP %scf convergence tight end * xyz 0 1 C 0.0 0.0 0.0 O 0.0 0.0 1.13 *
The ORCA-5.0.1 version runs smoothly in this way in the analogous directory. Could you please help me find the origin of the problem?
Note that there is no possibility to use ORCA-4.x or 5.x without modifying the autoPES code, which I would definitely like to avoid.