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
convergence tight
* 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.

  • $\begingroup$ I think it would be very beneficial if you ask your system admin exactly which programs (libraries, kernels, etc.) got changed during the upgrade. $\endgroup$
    – wzkchem5
    Mar 25, 2022 at 14:18
  • $\begingroup$ @wzkchem5 It would be even more beneficial if there were a description of the environment required by ORCA-3.0.1. Is there such a description somewhere? $\endgroup$
    – TobiR
    Mar 25, 2022 at 16:57
  • 3
    $\begingroup$ You can probably find one in the ORCA 3.0.1 manual. But the point is, environment requirements can't be relied upon for those dependent libraries that are released after ORCA 3.0.1. An analogy: you have a PC game, developed in the Windows 7 era, that works on Win XP but not Win 10. If you look for the system requirements of the game, you can only find "Windows XP or newer", but not that "Windows 10 doesn't work", because Win 10 didn't exist yet when the system requirements were written. Likewise, ORCA 3.0.1 may require "xxx is y.yy or newer", your xxx is indeed newer than y.yy but doesn't work $\endgroup$
    – wzkchem5
    Mar 25, 2022 at 20:25
  • 1
    $\begingroup$ I think it is likely that the Orca 3.0.1 depends on intel MKL libraries (or the maybe the Intel compiler libraries) and the upgrade messed with that. The current version of Orca uses openBLAS. You could try to use ldd or some other tool to check the dependencies of the Orca 3.0.1 binaries. That would reveal which libraries are being called by Orca. $\endgroup$
    – S R Maiti
    Mar 26, 2022 at 12:35
  • $\begingroup$ @SRMaiti When I try to execute ldd orca, I get the following message: ` not a dynamic executable`. $\endgroup$
    – TobiR
    Mar 26, 2022 at 12:45


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