Topics

1

General Questions and Answers / Possible Bugs: Call QuantumWise Staffs for Help

« on: July 27, 2014, 11:10 »

Possible Bug 1:
Conducted only coordinate translation would actually lead to different results (See attachments for details).
This bug is likely to remain in the latest version of Atomistix ToolKit 2014.b1 [Build 6d212c8].
Is there anything wrong with getting the neighborlist?


Possible Bug 2:
Multiprocessing eats too much memory?
Are there n copies of data in processes when running a work with n cores (all cores are in one computer)?
Then it would eats n times memory.
However, with vasp 5.3.5, a n-core work eats only a little more memory than serial processing.
Is multiprocessing with improper pythonmodule? Or anything improper in program dealing with parallel process?

2

General Questions and Answers / Could the old calculated results be reused in new DeviceLCAOCalculator ??

« on: June 26, 2012, 04:23 »

For instance：
1. An atom is slightly moved
2. An new atom is added
For an existing atom, read the value of each basis set from the old calculation used to generate the electron density
For an new added atom,  regard as neutral atom to generate the electron density