NanoLanguageScript execution failure

[sergio]

Hi,

I am trying to consider the transport properties of some systems consisting of Na atoms. The job starts and makes calculations regading device, left and right electrode. But when the calculation, concerning Equivalent Bulk, starts the job almost freezes and after a while gives the following error:

Equivalent Bulk  [Started Tue Nov  9 11:24:41 2010]                          |
|                                                                              |
+------------------------------------------------------------------------------+
/home/scaliskan/QuantumWise/atk-10.8.0/atkpython/bin/atkpython: line 3:  5046 Killed                  PSEUDOPOTENTIALS_PATH=$EXEC_DIR/../share/pseudopotentials GPAW_SETUP_PATH=$EXEC_DIR/../share/gpaw-setups/ PYTHONHOME=$EXEC_DIR/.. PYTHONPATH= LD_LIBRARY_PATH=$EXEC_DIR/../lib $EXEC_DIR/atkpython_exec $*
NanoLanguageScript execution failure
+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished                                        |
+---------------------------------------------------------------

By the way I continue to run 10.8.0, since in 10.8.2  VNL closes down (in linux64) directly without giving any error(topic=816)

Thanks,

[Anders Blom]

Consider the point at which it fails, the best guess is that it runs out of memory. Try using the FFT Poisson solver instead of Multigrid. There are some other ways to conserve memory, but one would need to take a look at the system.

About the 10.8.2 issue, did you try the suggestions in this post: http://quantumwise.com/forum/index.php?topic=816.msg4196#msg4196

Unfortunately 3D graphics on Linux is not as simple as on Windows...