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slow calculations

From: Alessandro Bagno <alessandro.bagno_at_email.domain.hidden>
Date: Fri, 06 Jun 2003 12:13:44 +0200
Dear ADF users,
I was running a very large NMR calculation, which I had to stop after ca. 15 days for technical problems. During that time, the logfile was stuck at the ZU1 section, and no other temp file (TAPE10, TAPE15), nor the output file, was updated. While it is just possible that the calculation was simply going on smoothly, one might wonder whether it has stuck somewhere.
The question is: is there a flag or switch that enables to monitor the progress of the calculation in finer detail?

Thanks for any help.
--
prof. Alessandro Bagno
Dept. Organic Chemistry, University of Padova
via Marzolo 1 - 35131 Padova (Italy)
tel. +39 0498275295; fax 0498275239
http://www.chfi.unipd.it/home/a.bagno


Received on 2003-06-06 12:13:30

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