License Error: (Internal: 719 Feature: ATKPython)

[Jin-Kyu Choi]

Dear all,

I would like ask a question about licensing error.
First, for the full understanding, I would like to explain our calculation system briefly.

We belong to Department of Chemistry and are oriented to experimental research.
Therefore, We have very few knowledge on "computing".

We're using ATK program loaded on a supercomputing system operated by an institute in KOREA (ROK), Korea Institute of Science and Technology Information (KISTI).
And we are under guide of the KISTI for the usage of the supercomputing.

The name of the system is SINBARAM and its specifications are as follow:
- processor: Intel Xeon 2.5GHz
- node: 18
- OS: CentOS
- CPU(all): 512
- CPU(/node): 16
- Mem: 64GB

To run ATK calculations, we use job script specifying computing conditions, as below:
#!/bin/bash
#@ job_type = serial
#@ wall_clock_limit = 34:00:00
#@ step_name = ATK
#@ notification = complete
#@ class = normal
#@ error = $(step_name).$(jobid).$(stepid).err
#@ output = $(step_name).$(jobid).$(stepid).out
#@ resources = ConsumableCpus(4) ConsumableMemory(2000)
#@ queue

. /etc/profile

module load mpi/gcc/openmpi-1.6

# Load ATK
export ATK_ROOT=/home/applic/Applications/QuantumWise/atk-12.2.2/atkpython
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/applic/Applications/QuantumWise/atk-12.2.2/atkpython/lib
export PATH=$PATH:/home/applic/Applications/QuantumWise/atk-12.2.2/atkpython/bin

## QuantumWise Atk 12.2.2 ##
export QUANTUM_LICENSE_PATH="6201@134.75.117.31"
export QUANTUM_AUTOMATIC_SERVER_DISCOVERY="1"
export MKL_DYNAMIC="FALSE"

## CPU Setting same with ConsumableCpus ##
export OMP_NUM_THREADS=4

## ATK Run ##
$ATK_ROOT/bin/atkpython /pwork01/p037cjk/ATK_sinbaram/DTB-Au_GO_CPU4/DTB-Au_GO_CPU4.py

Here is the problem.
When we run a calculation, sometimes we have faced an error as below and sometimes not.
License Error: (Internal: 719 Feature: ATKPython)
(Err: 9) Feature not found
For assistance on resolving this matter, there are several options:
Consult the FAQ : http://www.quantumwise.com/support/faq
Find help on the forum : http://forum.quantumwise.com
The installation guide : http://www.quantumwise.com/support/manuals
Email support : support@quantumwise.com

And this is the license log:
...
[2014-06-02 10:15:15] SERVER DISCOVERY by p037cjk@sinbaram22.plsi.or.kr [134.75.117.184]
[2014-06-02 10:15:19] SERVER DISCOVERY by p037cjk@sinbaram22.plsi.or.kr [134.75.117.184]
[2014-06-02 10:15:20] SERVER DISCOVERY by p037cjk@sinbaram22.plsi.or.kr [134.75.117.184]
[2014-06-02 10:15:52] SERVER DISCOVERY by p037cjk@sinbaram24.plsi.or.kr [134.75.117.186]
[2014-06-02 10:15:57] SERVER DISCOVERY by p037cjk@sinbaram24.plsi.or.kr [134.75.117.186]

I have already discussed it with the manager at KISTI who guides us use of supercomputing,
and he suggested to ask to software expert (ATK, Quantumwise).

So, I would like to ask that
(1) Why does this error come? (I guess this occurs because the license is not called)
(2) Why sometimes does this error come? and sometimes does not?

I hope you give us detailed instruction.
Thank you very much.

[Anders Blom]

First of all you are using a very old ATK version, so I'm assuming you are not on an active support contract. Else we could help in a more direct way.

But in general, I spot at least two inaccuracies in your setup. First, you can not use ATK with OpenMPI, it's not supported and you will not be able to run in parallel properly. You must use MPICH2 or MVAPICH2, or Intel MPI or similar MPICH2-compatible libraries.

Second, do not include the license variables in quotation marks. This may not explain all your issues, but it's not a good idea anyway (because the setting "6200@host" will be interpreted as a filename, as opposed to a network address as it should be).