QM/MM Parallel Computing With Orca

From: Nisler, Collin R. (nisler.1_at_buckeyemail.osu.edu)
Date: Tue Sep 12 2017 - 09:12:59 CDT

Hello, I am attempting to run a QM/MM simulation with Orca on the Stampede2 supercomputer, and wanted to run the quantum simulation in parallel. I have installed Orca and openmpi as instructed on the Orca website, adding the bin and library directories of openmpi to my PATH and LD_LIBRARY_PATH. There is only one quantum region in my simulation. I submit the NAMD job and request 20 nodes, and in the NAMD conf file I use the following lines for the orca simulation:

qmForces on
qmParamPDB MmC23_ASI_QM.pdb
qmColumn beta
qmBondColumn occ
QMElecEmbed on
QMSwitching on

qmBaseDir "/scratch/04267/cnisler/QMMM/MmP15C23/QMMM/mineq-01/QMmin01"

qmConfigLine "! PM3 ENGRAD PAL8"
qmConfigLine "%%output PrintLevel Mini Print\[ P_Mulliken \] 1 Print\[P_AtCharges_M\] 1 end"
qmMult 1 1
qmCharge 1 -7

qmSoftware orca
qmExecPath /scratch/04267/cnisler/orca/orca_4_0_1_2_linux_x86-64_openmpi202/orca

QMOutStride 1
QMPositionOutStride 1

So I am requesting Orca run in parallel with the "PAL8" keyword. However, I am continuing to get the rather vague error message "FATAL ERROR: Error running command for QM forces calculation." When I attempt to run this exact same simulation in serial, without the PAL8 keyword, it runs fine.

Is there something more I need to do to run Orca in parallel with the QM/MM interface? Thanks in advance.

Collin Nisler

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