I believe that a,b,c, and alpha beta gamma were intentionally pulled from
the &ewald input in sander 9; I don't see them documented and remember
reading a comment about pulling them because they were dangerous in the
code. My guess is that whoever made this decision forgot to update
everything in sight in the test and benchmark dirs. I actually have not
pulled this stuff from pmemd; I am more worried about other things.
Regards - Bob
----- Original Message -----
From: "Andreas Svrcek-Seiler" <svrci.tbi.univie.ac.at>
To: <amber-developers.scripps.edu>
Sent: Thursday, March 09, 2006 2:08 PM
Subject: amber-developers: bench.jac fails in for amber9
> Dear developers,
> The subject says nearly all.
> trying bench.jac, I got
> lib-4324 : UNRECOVERABLE library error
> The variable name 'A' is unrecognized in namelist input.
> ...from pathscale-compiled sander
> and
> invalid reference to variable in NAMELIST input, unit 5, file
> /scr/orgon/svrci/WORK/DEBUG/amber9/benchmarks/jac/mdin, line 12,
position
> 3
> ...from the ifort-compiled version.
>
> So it's probably not a compiler error.
> The line pointed to above
> reads
> a=62.23, b=62.23, c=62.23,
> so "a=..." night be the offending expression
>
> best regards,
> Andreas
>
>
>
>
> --
>
> )))))
> (((((
> ( O O )
>
-------oOOO--(_)--OOOo----------------------------------------------------
-
> o Wolfgang Andreas Svrcek-Seiler
> o (godzilla)
> svrci.tbi.univie.ac.at
> .oooO Tel.:01-4277-52733
> ( ) Oooo. -------\
> ---( )--------------------------------------------------------
> \_) ) /
> (_/
>
>
Received on Wed Apr 05 2006 - 23:49:41 PDT
