From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Fri Dec 30 2016 - 03:51:10 CST
Running on a single processor
/path/to/namd2 config.namd +p1 | tee out.log
>From the .out file:
Info: Running on 1 processors, 1 nodes, 1 physical nodes.
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!
fp
---------- Forwarded message ----------
From: Francesco Pietra <chiendarret_at_gmail.com>
Date: Fri, Dec 30, 2016 at 10:24 AM
Subject: Problems running NAMD QM-MM with ORCA 3.0.3
To: NAMD <namd-l_at_ks.uiuc.edu>
Hallo:
---- 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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