From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Fri Apr 20 2012 - 00:45:50 CDT
Hi Peter,
Does the same inputs work with another namd version?
Best wishes
Norman Geist.
> -----Ursprüngliche Nachricht-----
> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im
> Auftrag von Peter Jones
> Gesendet: Donnerstag, 19. April 2012 11:31
> An: namd-l_at_ks.uiuc.edu
> Betreff: namd-l: problem with gpu namd 2.9b3
>
> Hello,
>
> I'm trying to run a simulation using Namd 2.9b3 on a cluster with gpu
> acceleration; its a continuation of a job that was running on another
> machine. Namd starts ok, prints out the energies for step 0, and then
> prints-
>
> LDB: ============= START OF LOAD BALANCING ============== 11.8193
> LDB: ============== END OF LOAD BALANCING =============== 11.8194
> LDB: =============== DONE WITH MIGRATION ================ 11.8197
> 0:961(5) atom 32894 found 2 exclusions but expected 3
> 0:1042(50) atom 40634 found 2 exclusions but expected 3
>
> followed by a long list of messages similar to the last two lines. This
> is followed by a list of errors regarding RATTLE constraint failures
> and then termination. I'm new to gpu-accelerated NAMD and I do not have
> any idea what is wrong here, any help would be greatly appreciated,
>
> Thankyou,
>
> Kind Regards,
> Peter Jones
>
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