I have a problem. I am writing in the terminal -n4, but the psi4 is counting on one thread, how can I make the program see openmpi and work on 4 threads? The output file says that there are 4 threads, but in fact psi4 is counted on one, for a very long time. How can i fix this? Tell me please.
What calculation are you running? Not all parts are necessarily using threads.
SAPT0 and energy calculations. Could you tell me how to thread using a program openmpi? I installed openmpi, but how to make psi4 see openmpi in linux. I’m new to calculating on linux.
If you use the v.1.4 from the official installer then specifying
-n 4 should give you 4 OpenMP threads for many methods, among them SAPT0.
OpenMPI is a different threading model and not supported.
I didn’t know about “OpenMPI is a different threading model and not supported.” Thanks)