Multithreading in NWChem

Just Got Here

7:10:59 PM PST - Wed, Feb 14th 2018
Hi All! In the latest user documentation, it says that running the 'nwchem' command does sequential execution: http://nwchemgit.github.io/index.php/Release65:Running However, when running the nwchem command, I'm noticing that multiple processes (multiple PIDs) are being spawned from a single command. Does this mean that multithreading is enabled by default? See screenshot: https://imgur.com/a/pMRar If so, then is there any benefit to running nwchem on a single node (my desktop computer) with MPI or TCGMSG? Best, Thomas

Gets Around

12:48:40 PM PST - Thu, Feb 22nd 2018
Yes, you should launch NWChem with mpirun/mpiexec if you want to use more than one core per node. I do not understand your screenshot, because "./nwchem" should not launch multiple processes. To the topic in the subject, NWChem is threaded in a few modules, such as NWPW, semidirect CCSD(T) and TCE.