[AMBER-Developers] CUBE.dat and DISP.CHEK in DFTB

From: Ross Walker <ross.rosswalker.co.uk>
Date: Thu, 18 Mar 2010 15:01:23 -0700

Hi All,

Does anybody know why the DFTB code is writing CUBE.dat and DISP.CHEK files
on every run?

Right now my test directories are full of these and there doesn't seem to be
any check in place to

1) turn this output off (it hurts performance I think)

2) test this output against known save files.

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
| http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |

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Received on Thu Mar 18 2010 - 15:30:02 PDT
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