[AMBER] error in GPU during equilibration

From: Lara rajam <lara.4884.gmail.com>
Date: Wed, 2 Sep 2015 12:30:26 -0400

Dear Amber

I am runing amber for the firs time in GPU
I have faced the problem when i am trying to do equilibration step 1
the file I used is 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=1, ntr=1,

/

Group input for restrained atoms

50.0

RES 1 148

END

END

when I started the simulation it gave me an error


CUDA (GPU): Implementation does not support nrespa.

            Require nrespa == 1.


 Input errors occurred. Terminating execution.


how to fix this , how this tag should be used in GPU run


thank you
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Sep 02 2015 - 10:00:03 PDT
Custom Search