Re: [AMBER] Ambertools2018/SQM installation

From: David A Case <>
Date: Mon, 6 May 2019 10:43:50 -0400

On Mon, May 06, 2019, Sina wrote:

>I am getting this error during the run,  that  "Attempting
>to use an MPI routine before initializing MPI"

> How could I install ambertools so I could have these two programs SQM
> and antechamber appropriately.Thanks in advance,

You have to initiate an MPI program via "mpirun -np 4 sander.MPI <other
command line flags go here>", where in this example "4" is the number of
MPI threads you want.

BUT: neither antechamber nor sqm have an MPI option. I don't know what
program you were trying to run when you got the error above. But the
short answer is that neither antechamber nor the stand-alone SQM program
operate in parallel.


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Received on Mon May 06 2019 - 08:00:03 PDT
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