Messages

1

General Questions and Answers / Re: ATKError: bad allocation

« on: April 25, 2009, 17:32 »

I have already posted my input files.

I think this problem may be caused by the lack of memory. Although the processor is quad-core one, I run only one atk process on it. There's more than 3.5G physical memory available for ATK and the peak memory it used is no more than 2.0G. I tried to reduce the k-point number in z-axis to 10, but there's the same error when the two probe calculation starts. Today I moved the calculation to a linux workstation, the memory is also 4G on it. By now the calculation is going on well without the same error even when the input file is the 100 k-ponit in z-axis.

2

General Questions and Answers / ATKError: bad allocation

« on: April 24, 2009, 08:35 »

I generate the input file using VNL and the calculation can't finish normally.

Traceback (most recent call last):
  File "graphene-zigzag-water.py", line 445, in ?
    runtime_parameters = runtime_parameters
ATKError: bad allocation

I found there's some suggestions posted in the forum. So I disabled the equivalent bulk calculation, changed the number of k-points in z-axis from 500 to 100, and tried to calculate again. But the error seems the same. Should I reduced the number of k-points again or my error belongs to another case?

Another change in the second calculation is the basis set is SZP instead of DZP.