You cannot use mpirun with Orca.
Jim
-----Original Message-----
From: emanuele <falbo.emanuele.gmail.com>
Sent: Tuesday, August 14, 2018 6:45 AM
To: amber.ambermd.org
Subject: [AMBER] QM/MM Thermodynamic Integration
Dear users,
I am trying to get the free energy for a reduction A + e- → A- using the Thermodynamic Integration (TI) in SANDER.
When running a classical TI in SANDER everything goes well, but I am unable to do the same when the system is treated at QM/MM level ( ORCA is used for the QM part).
I am running sander in serial on two jobs :
mpirun -n 2 /$AMBERHOME$/sander.MPI -ng 2 -groupfile model_step1.group "
but the error, which I get, makes me think that there's a problem with recalling MPI .
"Open MPI does not support recursive calls of mpirun" (ORCA error).
In fact, I know that multisander works calling MPI, so when using more than 1 CPU-core in ORCA (Quantum package), there is a conflict in calling recursively MPI.
Do you have any idea about fixing the problem, ?
Cheers,
Emanuele
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Received on Tue Aug 14 2018 - 08:30:04 PDT
