Compute entropy/atom problem with multi-threading


I just wanted to report that when I run only a compute entropy/atom calculation with mult-threading, it sends an mbind: Invalid argument message and sometimes freezes.

If I set the number of processes to 1, it still sends the message but does not freeze anymore and I do get the results of the calculations.

I am using the version 12Deb18-intel-mpi

Thank you,


there is no multi-threaded code in compute entropy/atom.

the error message you describe seem to be related to your choice of processor affinity or the defaults of the machine/facility you are running on.
that is something that you best discuss with the local experts that operate that machine.


Thank you Alex, I will look into it. The strange thing is that I have been running many other LAMMPS commands using the same defaults without running into this message or freezing, that is why I thought something there was a problem with the compute.