Dear Amber Users
I’m running MD with pmemd.cuda with barostat=2 option for pressure control, but in my energy output pressure is printed out as 0.0 as shown bellow
> NSTEP = 100000 TIME(PS) = 12670.000 TEMP(K) = 302.51 PRESS = 0.0
>
> NSTEP = 200000 TIME(PS) = 12870.000 TEMP(K) = 299.32 PRESS = 0.0
>
> NSTEP = 300000 TIME(PS) = 13070.000 TEMP(K) = 301.04 PRESS = 0.0
>
> NSTEP = 400000 TIME(PS) = 13270.000 TEMP(K) = 301.09 PRESS = 0.0
>
> and also damped the following kind of warning information into the output
> | Attempting MC barostat change: Failed
>
> | Attempting MC barostat change: Succeeded
>
> | Attempting MC barostat change: Failed
>
> | Attempting MC barostat change: Failed
>
> | Attempting MC barostat change: Succeeded
>
> | Attempting MC barostat change: Failed
>
> | Attempting MC barostat change: Failed
>
> | Attempting MC barostat change: Succeeded
>
> Any idea
Thanks
asaminew
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Received on Sat May 31 2014 - 08:30:02 PDT
