Re: Re: Issue regarding to the speed of QM/MM

From: Marcelo C. R. Melo (
Date: Tue Sep 08 2020 - 08:27:36 CDT

Hi Zhihong,

If you see an error in QM execution, you should look at ORCA's output and
check what error occurred there. Since this calculation is done entirely
outside NAMD, we don't get informative error messages from NAMD's log.

Looking at your input, I think it is a fair guess that the error comes from
the "PAL20" keyword you are using. As I mentioned in my previous email, you
will need to use ORCA's long format for parallelism instead of using
"PAL4". You already had a line like that in your NAMD config file asking
for 10 cores. Just un-comment the line

#qmConfigLine "%%pal nprocs 10 end"

and set the number of cores you want there, like 20. Make sure you remove
the "PAL4" keyword from the first config line.
This keyword is there for simplicity, but last I checked it only allowed
PAL2 up to PAL8. For more cores, you need the long format I mentioned above--000000000000f6224205aecd4d64--

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