you need to do as it directs, and set the cut value to a large number.
On Tue, Dec 22, 2020 at 5:37 PM Jatin Kashyap <jk435.njit.edu> wrote:
> Dear AMBER Community,
>
> I am trying to perform a MD run on GPU machine by following a script[1]
> but it is throwing me an error[2].
> Can anybody please help how to fix it. I am following AMBER tutorial for
> it[3] and changed igb and removed the cutoff after looking at the older
> threads but its still giving me a same error.
>
> Thank you.
>
>
>
>
> [1]
> Initial MD equilibration
> &cntrl
> imin=0, irest=0,
> nstlim=1000,dt=0.001, ntc=1,
> ntpr=20, ntwx=20,
> ntb=0, igb=2,
> ntt=3, gamma_ln=1.0,
> tempi=0.0, temp0=300.0,
> &end
>
> [2]
> Note: ig = -1. Setting random seed to 230716 based on wallclock time in
> microseconds and disabling the synchronization of random numbers
> between tasks to improve performance.
> | irandom = 1, using AMBER's internal random number generator (default).
> CUDA (GPU): Implementation does not support the use of a cutoff in GB
> simulations.
> Require cut > 999.0d0.
>
> Input errors occurred. Terminating execution.
> ~
>
> [3]
> http://ambermd.org/tutorials/basic/tutorial4b/
>
>
> ——
> Jatin Kashyap
> Ph.D. Student
> New Jersey Institute of Technology (NJIT)
> University Heights
> Newark, NJ 07102-1982
>
>
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>
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Received on Tue Dec 22 2020 - 15:00:03 PST
