AMBER Archive (2006)

Subject: AMBER:

From: Claire Zerafa (cporteli_at_waldonet.net.mt)
Date: Wed Apr 05 2006 - 08:33:39 CDT

Hi all,

I am having some problems with running sequential sander production dynamics. The situation is as follows

I ran production dynamics on 5 parallel systems at the following time intervals:

20-220
220-420
420-620
620-820
820-1020
1020-1220
1220-1420
1420-1620
1620-1820

I set up an input file, and then read in the co-ordinates sequentially from the .rst file of the previous step. All proceeded fine up to the 1420ps stage. Then suddenly the output file showed that the next stage started from

1240-1440ps and the next stage proceeded normally
1440-1640ps

The same error occurred at the same stage with all of the 5 systems that were running at the same time. Since the .in file remained the same throughout, I guess something is wrong with the .rst file. But this would be difficult to see I guess. The previous output file shows normal termination at 1420ps. I tried to restart from this point once more, but again time was counted erroneously. Any ideas as to what could be going wrong please?

Thans in advance

Claire

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu