Number of steps not matching

sumit agrawal

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May 8, 2021, 4:24:10 AM5/8/21

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Hii,

I am trying to equilibrate my system for 2000 steps (1ps). And after completion of this I'm getting only 865 steps (0.43 ps) in my .ener file. Can anybody help me on this?

Thanks,

Sumit

a2.inp

PropOx-1.ener

Krack Matthias (PSI)

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May 8, 2021, 8:27:42 AM5/8/21

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Hi Sumit

Did you check the output file? Maybe, your job hit an execution time limit.

Matthias

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sumit agrawal

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May 10, 2021, 12:16:11 AM5/10/21

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Hello Matthis,

I increase the walltime of my job. Now it's working fine.

Thanks,

Sumit

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