Dear users of Siesta,
The code used was an version of Siesta-2.01.
When performing a MD run for a system of 64 Si atoms with a mesh cutoff 100Ry,
I found that the memory increases suddenly after a certain number of MD run.
Below is an example. For the present system, the memory of about 56 MB is
quite reasonable. However, it becomes 2148 MB after 22 MD runs, which is quite
large for the present system. Though the calculation continues well without
seemingly mistake, I feel that it may be something errors in the code. So
please give me some hints about how to deal with it.
Several runs was tested, the problem is similar.
Your faithfully,
Guo-min He
Department of Physics, Xiamen University
Xiamen 361005, China
hg...@xmu.edu.cn
hgm20090...@163.com
-------example of memory report:----------------
number of MD run
* Maximum dynamic memory allocated = 1 MB 1
* Maximum dynamic memory allocated = 54 MB 2
* Maximum dynamic memory allocated = 56 MB 3
* Maximum dynamic memory allocated = 56 MB 4
* Maximum dynamic memory allocated = 56 MB 5
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 56 MB 10
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 56 MB 15
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 56 MB 20
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 56 MB
* Maximum dynamic memory allocated = 2148 MB 23
* Maximum dynamic memory allocated = 2148 MB
* Maximum dynamic memory allocated = 2148 MB
* Maximum dynamic memory allocated = 2148 MB
* Maximum dynamic memory allocated = 2148 MB
* Maximum dynamic memory allocated = 2148 MB
* Maximum dynamic memory allocated = 2148 MB
---------end of memory report--------
