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
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Received on Wed Sep 02 2015 - 10:00:03 PDT
