[CP2K:3363] Job stopped after 40 steps

Teodoro Laino teodor... at gmail.com
Tue Jul 12 14:07:51 UTC 2011

Hi Giulia,
it's not easy to say with these few info. Don't you get any error message from the OS?
Neither locallog files?


On Jul 12, 2011, at 3:56 PM, giulia palermo wrote:

> Dear all,
> I am a new cp2k user and I am working with a big enzyme/inhibitor system (~180000 atoms) in order to study the covalent inhibition of the enzyme.
> I am running the calculations on an IBM sp6 machine and I asked 64 processors for 05.55 hours (in order to quickly enter in the queue).
> I successfully did the first geometry optimization step for the QM part, maintaining fixed the Classical enzymatic environment.
> Now I am trying to equilibrate the system in NVT ensemble at 300K, asking 1000 steps (with a timestep of 0.5 fs). 
> Unfortunately, the calculation finishes after 40 steps even if the Energy values seem to be good.
> I send an e-mail to the IBM-sp6 system managers. They reply that could be a memory problem.
> So, I tried several times to change the memory in the submission file (run.ll that you will find in attachment),
> but the problem persists.
> Have you any suggestion about what could be the problem?
> You will also find in attachment the input file (md01.inp) 
> Thank you
> Giulia Palermo
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> <md01.inp><run.ll>

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