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