Hello,
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?
Thanks,
AB
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Received on Tue Jan 01 2019 - 18:30:03 PST
