Hi Robert,
can you pass the input files please to [log in to unmask] and also what version of dlpoly you use.
Regards,
Alin
Without Questions there are no Answers!
________________________________________
Dr. Alin Marin ELENA MInstP
Daresbury Laboratory, STFC
Sci-Tech, Keckwick Lane
Daresbury, Warrington, Cheshire
UK, WA4 4AD
https://www.scd.stfc.ac.uk/Pages/Alin-Elena.aspx
+44 (0) 1925 60 3080
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From: DL_POLY Mailing List <[log in to unmask]> on behalf of Bauer, Robert <[log in to unmask]>
Sent: 31 January 2019 05:17:22
To: [log in to unmask]
Subject: [DLPOLY] REVCON restarting issue
Hello,
I am running a series of calculations but have run into an issue of continuing from the latest REVCON file. The error that comes up is 648 relating to quaternion tolerance. Checking on the offending molecule the geometry seems to be correct. I followed the suggestion in the manual to increase the tolerance but then error 650 occurred.
Thank you,
Robert
Robert Bauer
Phd Candidate
Physics & Engineering Physics
University of Saskatchewan
[log in to unmask]<mailto:[log in to unmask]>
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