continued to the previous post, the setting for parallel computing

[luke419]

I didn't compile it and I've used a binary file provided by quantumwise for the execution.
The commands for the execution was as follows.

mpirun -np 16 -machinefile nodefile /opt/QuantumWise/atk-12.2.2/atkpython/bin/atkpython test.py > test.log &

nodefile contains three nodes.

I've got the following result using the test script.

+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 12.2.2 [Build 144eba5]                                     |
|                                                                              |
+------------------------------------------------------------------------------+
Master node node45

Slave node and its specific host name was not shown and it seems that something is wrong.

What should I do for it?
Can I compile the source files of ATK in my system?

Best regards,

  Young

[Nordland]

You can't compile the source code

There is something wrong with your MPI setup and not ATK.

[Anders Blom]

Never, ever call a Python file test.py. (It may not help in this case, but it's a general thing to note.)

[Anders Blom]

Which MPI library are you using? "mpirun" indicates MPICH1 to me, or OpenMPI, you should have MPICH2.