From: Francesco Pietra (chiendarret_at_gmail.com)
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:
---- 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
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