[AMBER] Amber20 with PLUMED not working with multiple CPUs

From: Amanda Buyan <Amanda.Buyan.anu.edu.au>
Date: Sun, 9 Aug 2020 23:25:13 +0000

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

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Received on Sun Aug 09 2020 - 16:30:02 PDT
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