NBLOCK: Difference between revisions

Revision as of 14:08, 7 April 2022

NBLOCK = [integer]
Default: NBLOCK = 1

Description: After NBLOCK ionic steps the pair-correlation function and the DOS are calculated and the ionic configuration is written to the XDATCAR-file. It is recommended to leave NBLOCK to 1, since the computational overhead to determine the DOS and pair correlation function is minimal. Only for molecular dynamics simulations with many 1000 steps, it might be expedient to increase NBLOCK to say 10, to avoid large XDATCAR-files.

In addition

NBLOCK controls how often the kinetic energy is scaled if SMASS=-1.

After KBLOCK*NBLOCK ionic steps the averaged pair correlation function and DOS are written to the files PCDAT and DOSCAR. The internal accumulators are reset, and after another KBLOCK*NBLOCK steps the new averaged quantities are written out.

Mind: The CPU costs for these tasks are quite small, so use NBLOCK=1, except when you apply machine-learned force fields. In that case, you might try to increase NBLOCK to 10 to decrease the computational load.

@@ Line 10: / Line 10: @@
 *After {{TAG|KBLOCK}}*{{TAG|NBLOCK}} ionic steps the averaged pair correlation function and DOS are written to the files {{FILE|PCDAT}}  and {{FILE|DOSCAR}}. The internal accumulators are reset, and after another KBLOCK*NBLOCK steps the new averaged quantities are written out.
-''Mind'': The CPU costs for these tasks are quite small, so use {{TAG|NBLOCK}}=1, except when you apply machine-learned force fields. In that case, you might try to increase {{Tag|NBLOCK}} to 10 to decrease the computational load.
+''Mind'': The CPU costs for these tasks are quite small, so use {{TAG|NBLOCK}}=1, except when you apply machine-learned force fields. In that case, you might try to increase {{TAG|NBLOCK}} to 10 to decrease the computational load.
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