Re: REMD with IBM SP6 LoadLeveler

From: Andrew Emerson (
Date: Mon Jan 24 2011 - 02:24:58 CST

Dear Luca

I too have tried to run REMD on the IBM Power6 and have found the same
difficulty, ie that you can only run each replica in serial.
I think the problem is due to the fact poe doesnt seem to allow more
than 1 parallel program to be run in the same loadleveler job.
If anyone knows a way round this I would be glad to hear about it!

best regards

On 1/22/2011 6:45 PM, Luca Bellucci wrote:
> Dear all,
> I am trying to set up REMD simulation with the tcl scripts come with
> NAMD_2.7_AIX-POWER on IBM SP Power 6 with LoadLeveler (LL) as queuing system.
> I am able to run example of alanine (fold_alanin.conf) with LL, however
> the problem is that each replica is only run in serial.
> I tried to modify spawn_namd.tcl file, but it seems that there is not
> a "simple solution" with LL queuing system.
> Moreover I have not found much documentation on this topic.
> How can I resolve this issue?
> Thanks,
> Luca

Dr Andrew Emerson
CINECA (High Performance Systems)
via Magnanelli, 6/3
40033 Casalecchio di Reno (BO)-ITALY
tel: +39-051-6171653, fax: +39-051-6137273

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