[AMBER] orca failure in mdgx: QM grid file not found

From: Anthony Bogetti <anthony.bogetti.gmail.com>
Date: Tue, 1 Jan 2019 21:10:04 -0500


1. When running mdgx (quantum calculations using the orca 4.1.0 package)
the dynamics run fine and complete, but my quantum calculations fail for
some of my conformations with this error:

IPolQ >> Shell charge fitting complete.
IPolQ >> Running vacuum phase quantum calculation with orca.
IPolQ >> Running solution phase quantum calculation with orca.
ReadOrcaVpot >> Error. QM grid file grid_output.vacu.0 not found.

What is going on here? Is there a way I can run the QM calculations
manually with the input file that mdgx outputs so that I can troubleshoot?

2. I'm running mdgx.MPI using the mpirun command (mpirun -np 8 mdgx.MPI
etc.) but my dynamics are taking longer than expected and are just as fast
if I use 1 processor. I've checked and it's not an issue with hardware.
Also, my orca calculations aren't running in parallel (I don't see the PAL
8 added to the qm_input.* files). How can I ensure the mdgx/orca
calculations are running in parallel?

3. Since I've been experiencing so many issues, would it be possible to run
all of the mdgx "steps" manually? For instance, could I run dynamics using
pmemd (which I know I can run in parallel) and then use those output files
for orca? If so, what files (specifically) would I need to move around to
make this happen? Is the specific work-flow of mdgx available anywhere so
that I can read and replicate it manually?

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Received on Tue Jan 01 2019 - 18:30:03 PST
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