[AMBER] AMBER10 build - failing "jar" and "jar_multi" tests

From: Mark Dixon <m.c.dixon.leeds.ac.uk>
Date: Fri, 5 Feb 2010 14:55:29 +0000 (GMT)

Hi,

I'm trying to get my build of AMBER10 (64-bit, Intel 11.1.059 + MKL) to
pass the test suite before giving it to my users. The following failure
does not appear in the archives and I was wondering if someone could help,
please.

I'm getting (with or without using MKL):

possible FAILURE: check mdout.jar.dif
/apps/applications/amber/10/1/default/test/jar
87c87
< R1 = -85.000 R2 = 15.000 R3 = 15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000 
---
> R1 =   0. R2 =  15.000 R3 =  15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000
---------------------------------------
possible FAILURE:  check mdout.jar.000.dif
/apps/applications/amber/10/1/default/test/jar_multi
87c87
< R1 = -85.000 R2 =  15.000 R3 =  15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000
> R1 =   0. R2 =  15.000 R3 =  15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000
### Maximum absolute error in matching lines = 8.50e+01 at line 87 field 3
### Maximum relative error in matching lines = 1.00e+00 at line 87 field 3
---------------------------------------
possible FAILURE:  check mdout.jar.001.dif
/apps/applications/amber/10/1/default/test/jar_multi
87c87
< R1 = -85.000 R2 =  15.000 R3 =  15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000
> R1 =   0. R2 =  15.000 R3 =  15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000
### Maximum absolute error in matching lines = 8.50e+01 at line 87 field 3
### Maximum relative error in matching lines = 1.00e+00 at line 87 field 3
i.e. R1 is 0. instead of -85.000. Page 111 of the manual indicates that 
this is an internally set parameter.
I asked a local AMBER user and they thought that this was bonkers - as the 
line wasn't even in the results section, and that the results section was 
in perfect agreement (jar) or within 4 d.p. (jar_multi).
It'd be great if someone can confirm I can ignore this. And does anyone 
know what is going on here?
Thanks,
Mark
-- 
-----------------------------------------------------------------
Mark Dixon                       Email    : m.c.dixon.leeds.ac.uk
HPC/Grid Systems Support         Tel (int): 35429
Information Systems Services     Tel (ext): +44(0)113 343 5429
University of Leeds, LS2 9JT, UK
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Received on Fri Feb 05 2010 - 07:00:02 PST
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