Re: [AMBER] dist restraint

From: David A Case <>
Date: Thu, 30 Jun 2011 08:10:04 -0400

On Wed, Jun 29, 2011, e p wrote:
> I prepare dist.RST but I cant run amber
> One of the processes started by mpirun has exited with a nonzero exit
> code. This typically indicates that the process finished in error.
> If your process did not finish in error, be sure to include a "return
> 0" or "exit(0)" in your C code before exiting the application.
> PID 4291 failed on node n0 ( with exit status 1.
> please help me because I am new in amber

In general, if you have problems, run a serial test case, not parallel.
In general, if you have problems, don't ask for 5 million steps with
    ntpr=1000; ask for 10 steps with ntpr=1

You have this in your mdin file:

 &wt TYPE='DUMPFREQ', istep1=1,
 &wt TYPE='END', /

There is no ending "/" character for the first &wt namelist.

...good luck...dac

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Received on Thu Jun 30 2011 - 05:30:05 PDT
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