Dear users of Siesta,
As an user of Siesta code, I write this email for a strange problem encountered when runing the code. I don't know why. Would you please give me some helps. The code used was an version of Siesta-2.01. The Siesta-3.0 cannot be used because it can't be compiled sucessfully in my computer. 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. 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. Your faithfully, Guo-min He Department of Physics, Xiamen University Xiamen 361005, China [email protected] <mailto:[email protected]> [email protected] <mailto:[email protected]> -------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--------
