Re: [AMBER] error in GPU during equilibration

From: Lara rajam <lara.4884.gmail.com>
Date: Wed, 2 Sep 2015 14:51:41 -0400

Dear Amber !

I have changed the input as below

Heating up the system equilibration stage 1

 &cntrl

  nstlim=200000, dt=0.001, ntx=1, irest=0, ntpr=1000, ntwr=1000, ntwx=1000,


  tempi =0.0, temp0=300.0, ntt=1, tautp=2.0,


  ntb=1, ntp=0,


  ntc=2, ntf=2,


  ntr=1,

/

Group input for restrained atoms

50.0

RES 1 148

END

END



still I get the error !

the output by default takes the nrespa=2

as below


Heating up the system equilibration stage 1

 &cntrl

  nstlim=100000, dt=0.002, ntx=1, irest=0, ntpr=1000, ntwr=500, ntwx=500,


  tempi =0.0, temp0=300.0, ntt=1, tautp=2.0,


  ntb=1, ntp=0,


  ntc=2, ntf=2,


  nrespa=2, ntr=1,

/

Group input for restrained atoms

50.0

RES 1 148

END

END



CUDA (GPU): Implementation does not support nrespa.

            Require nrespa == 1.


 Input errors occurred. Terminating execution.



still it get killed



On Wed, Sep 2, 2015 at 2:40 PM, David A Case <david.case.rutgers.edu> wrote:

> On Wed, Sep 02, 2015, Lara rajam wrote:
>
> > CUDA (GPU): Implementation does not support nrespa.
> > Require nrespa == 1.
>
> Just leave out any reference to nrespa in your &cntrl namelist.
>
> ...hope this works....dac
>
>
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Received on Wed Sep 02 2015 - 12:00:04 PDT
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