Topics

1

General Questions and Answers / Wrong GGA-NCPP of Ga

« on: September 7, 2010, 16:42 »

I find the NCPP in file GA.GGAPBE.ZIP is LDA-type, not GGA-type.

2

General Questions and Answers / How to Do A Parallel Calculation?(v 2010.8)

« on: July 22, 2010, 11:41 »

Feel so puzzled!!!!!

Read the the manuals "Parallel calculations using ATK" for 2008.10. Error got from test_mpi.py

Code

from ATK.MPI import *
 
if processIsMaster():
    print '# Master node'
else:
    print '# Slave node'

like

Code

+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 10.8.0                                                     |
|                                                                              |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "test.py", line 1, in <module>
    from ATK.MPI import *
ImportError: No module named ATK.MPI
+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 10.8.0                                                     |
|                                                                              |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "test.py", line 1, in <module>
    from ATK.MPI import *
ImportError: No module named ATK.MPI

And 2010.8 version released "Fully parallel for DFT and SE, on two levels: MPI parallelization over clusters, and OpenMP threading for multi-core machines".

So I want to know the differences between the two version(2008.10,2010.8 ).I install the ATK 2010.8 on multi-cpus single node,  which mode do I chose? which parallel code i must use? Openmpi,mpich2? And which paralled version?

Code

[root@node1 ~]# mpiexec -n 2 atkpython test_mpi.py

or

Code

[root@node1 ~]# MKL_NUM_THREADS=2 MKL_DYNAMIC=FALSE atkpython test_mpi.py

3

General Questions and Answers / Can ATK simulate the Surface system？

« on: July 15, 2010, 15:55 »

If can, How to?

4

Installation and License Questions / error when running ATKSE to examine the molecular energy spectrum of water

« on: November 4, 2009, 12:31 »

In .log file

Traceback (most recent call last):
  File "/tmp/2123880816936393.py", line 43, in <module>
    nlsave('analysis.nc', molecular_energy_spectrum)
  File "./zipdir/NL/IO/NLSaveUtilities.py", line 7270, in nlsave
  File "./zipdir/NL/IO/NLSaveUtilities.py", line 8050, in nlsaveMolecularEnergySpectrum
  File "./zipdir/NL/IO/NLSaveUtilities.py", line 8460, in write1DArray
IndexError: list index out of range

how to solve it? Thanks!