[CP2K-user] [CP2K:11138] Re: van der Waals regtests fail on Intel KNL, and build glitches

Alfio Lazzaro alfio.... at gmail.com
Tue Jan 8 18:41:52 CET 2019


Sorry, I'm confused... In your previous table, I see that you have

Intel PSMP OMP=1 gives
85.1906685165 time 434.5

In your last table, MPI1OMP1 takes 

Used time                  =                1.739

Could you compare these two cases? I don't see any reason for such a large 
difference besides a numerical problem...

OK, I see that CP2K people will soon have a test based on 18.0.5 and PSMP 
(see 
https://github.com/cp2k/cp2k/pull/158/commits/11ad8588ee2cf6bbdbb9dcd78e62a30da96d8c1c 
). Let's see if there is something wrong for the compiler, at least on the 
Xeon. Sorry to repeat myself, the only strategy I see is to have a common 
baseline... 
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