Job stopped after 40 steps

giulia palermo giulia.p... at gmail.com
Tue Jul 12 15:56:56 CEST 2011


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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