Hello. Be sure that you have compiler PLUMED with MPI support. Usually all
that you need is to specify --enable-mpi flag during configure. To have
both serial and MPI versions of PLUMED installed on your system you can use
--program-suffix option.
So when you need to run *.MPI versions of sander/pmemd you should export
path of MPI-versioned PLUMED kernel like this:
export PLUMED_KERNEL=/usr/lib/libplumed-mpiKernel.so (your will be
different)
and for serial versions please export path of no-MPI PLUMED kernel:
export PLUMED_KERNEL=/usr/lib/libplumedKernel.so
73, Viktor
пн, 10 авг. 2020 г., 2:25 Amanda Buyan <Amanda.Buyan.anu.edu.au>:
> Hi everyone,
>
>
> I'm unsure if the last email I got went through, and I'm still having
> trouble with the same problem.
>
>
> I've managed to compile Amber20 on our GPU cluster, and am running
> equilibration simulations. When I minimize using sander, running with
> PLUMED works just fine. However, when I try to run an equilibrium
> simulation using pmemd.MPI, the program asks me to specify the PLUMED
> kernel. When I do, it then says that PLUMED isn't available for MPI. Has
> anyone had this particular error before? How would I go about fixing it?
> I've tried both enabling and disabling the PLUMED library when I compile
> pmemd.MPI, but that doesn't seem to do anything either....
>
>
> Any advice would be very helpful!
>
>
> Best wishes
>
>
> Amanda
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>
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Received on Mon Aug 10 2020 - 00:30:01 PDT
