Problems running NAMD QM-MM with ORCA 3.0.3

From: Francesco Pietra (
Date: Fri Dec 30 2016 - 03:24:04 CST


---- Tried running Example1 as indicated

/path/to/namd2 config.namd | tee out.log

using ORCA 3.0.3 installed system-wide on a linux amd64 box with a 4-core
Intel(R) Core(TM) i3-4160 CPU @ 3.60GHz

---- Changes to config.ORCA.namd:

qmBaseDir "/dev/shm/NAMD_Example1"

qmExecPath "/usr/local/bin/orca_3_0_3_linux_x86-64/orca"

---- Relevant from the .out file:

Charm++> Running on 1 unique compute nodes (4-way SMP).

TCL: Minimizing for 100 steps
Info: List of ranks running QM simulations: 0.
sh: 1: mpirun: not found
ORCA finished by error termination in ORCA_GTOInt
ERROR: Could not find QM output file!

ORCA seems to try to run parallel. Thanks for advice

francesco pietra

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