This calculation includes a ROHF final molecular orbital analysis in NWCHEM6.8.
With NWCHEM6.8 on Ubuntu17.10 and openmpi-dev on my HP workstation using four threads,
2emet 9 fails with
...
Parallel file system coherency ......... OK
Fock matrix recomputed
1-e file size = 100
1-e file name = /var/tmp/h2ccsd.f1
Cpu & wall time / sec 0.0 0.0
4-electron integrals stored in orbital form
mpirun noticed that process rank 0 with PID 0 on node hp-HP-Z2-Mini-G3-Workstation exited on signal 8 (Floating point exception).
, but 2emet 13, 14 , and 15 all can finish with with the same results
...
Total times cpu: 0.2s wall: 0.2s (2emet 15)
This calculation is very robust and fast on this computer.
Employing macOS High Sierra 10.13.3 (with NWCHEM6.8 compiled on 10.13.2) and mpich 3.2_2 on my MAC with three cores,
2emet 9 fails with
...
Parallel file system coherency ......... OK
Fock matrix recomputed
1-e file size = 100
1-e file name = /var/tmp/h2ccsd.f1
Cpu & wall time / sec 0.0 0.0
4-electron integrals stored in orbital form
=======================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 671 RUNNING AT appledeMac-mini.local
= EXIT CODE: 8
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=======================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Floating point exception: 8 (signal 8)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions
...,
but 2emet 13, 14 and 15 finishes with results almost indentical with those from Ubuntu
...
Total times cpu: 1.2s wall: 1.2s(2emet 15)
On both platform, it takes the time with surely negligible differences for each succesfull 2emet.
If the github topic is created, I will put the log files there.
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