From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed Jul 26 2017 - 10:27:20 CDT
Hi Brian:
No, compilation by people at CINECA (the Italian Computer Center) don't
know on which Intel version. The log ends with
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
people at CINECA advised me, a couple of weeks ago, that nam12 knl
performance was poor. In fact, my job like the one I showed above run (with
a different command line) more slowly than on my desktop.
Now they said to have compiled for multinode but asked me to try the
performance on a single node with the commands that I have shown.
I'll pass them your message (assuming then namd12-knl allows FEP
calculations).
Thanks
francesco
On Wed, Jul 26, 2017 at 5:04 PM, Brian Radak <bradak_at_anl.gov> wrote:
> I assume you did not compile your own NAMD on KNL? We've been having
> trouble with version 17 of the Intel compiler suite and been falling back
> to version 16.
>
> Brian
>
> On 07/26/2017 09:23 AM, Francesco Pietra wrote:
>
> Hello:
> I am asking for advice on running a FEP protein-ligand (Bound) simulation--f403045f730889d4e505553a15ba--
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