Tested on centos' x86 platform, the 21st test case did not pass

[123xyl]

[susilehtola]

Building software as root is a bad idea. Note also that MOPAC is available as a standard Fedora EPEL package, just run
dnf -y install mopac

[godotalgorithm]

Since nearly all of your tests passed, your version of MOPAC should be working correctly. I suspect that the one test is failing because your files aren't fully up to date with what is in the MOPAC repository. I can examine this failure further if you attach your versions of tests/Compare_ADD-H_1EJG_and_1CBN.out and build/tests/Compare_ADD-H_1EJG_and_1CBN.out. Otherwise, I don't have enough information to consider this problem any further.

[123xyl]

ok thankyou

[123xyl]

Do mopac test cases support multi-process operation and how to run it？

[123xyl]

• port (Failed)
  2 - crambin (Failed)
  3 - mozyme (Failed)
  4 - xeno (Failed)
  6 - convert_edited_pdb (Failed)
  8 - ters_preserved (Failed)
  9 - compare_proteins (Failed)
  12 - pdb_compare (Failed)
  13 - pdb_compare2 (Failed)
  14 - pdb_compare3 (Failed)
  15 - pdb_compare4 (Failed)
  16 - pdb_compare5 (Failed)
  17 - pdb_compare6 (Failed)
  18 - add-h (Failed)
  19 - add-h2 (Failed)
  20 - add-h3 (Failed)
  21 - compare_add-h (Failed)
  22 - locate_ts (Failed)
  23 - ionize (Failed)
  24 - salt (Failed)
  25 - salt2 (Failed)
  26 - residues (Failed)
  38 - co_extern (Failed)
  Errors while running CTest

[123xyl]

[godotalgorithm]

Are you referring to multi-process operation of MOPAC itself? MOPAC is a serial program. Its only use of multi-processing at the moment is through threaded versions of BLAS and LAPACK libraries such as Intel MKL and OpenBLAS.