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
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Sep 02 2015 - 12:00:04 PDT
