AMBER Archive (2006)

Subject: AMBER: rbornstat average and fluctuations incorrect when nrespa != nrespai

From: Ingvar Lagerstedt (ingvar_at_clearspeed.com)
Date: Fri Oct 20 2006 - 11:17:08 CDT

I think I have found a bug for the rbornstat option when nrespa !=
nrespai. I noticed that I got NaN's for the fluctuations and that the
averages was sligthly off in some cases, including the gb_mb test case.
Rerunning with fewer steps and the average can become large than the max
value. I traced the problem to that the value of tspan matched the
nrespa setting rather than the nrespai setting when writing the summary
statistics in runmd.f

The following is a suggested fix:

diff runmd.f.Amber9 runmd.f
157c157
< integer nvalid 

---
 >    integer nvalid, nvalidi
459a460
 >    nvalidi = 0
1967a1969,1971
 >
 >    ! added for rbornstat
 >    if (mod(irespa,nrespai) == 0 .or. irespa < 2) nvalidi = nvalidi + 1
2349a2354,2356
 >
 >          ! Born radii stats collected every nrespai step not nrespa step
 >          tspan = nvalidi

-- 
Ingvar Lagerstedt, Scientist
ClearSpeed Technology plc, www.clearspeed.com
Tel: +44 117 317 2055, Fax: +44 117 317 2002

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