AMBER Archive (2004)

Subject: Re: AMBER: Installation of AMBER8 on AMD cluster using pgf90

From: Hwankyu Lee (leehk_at_umich.edu)
Date: Wed Nov 24 2004 - 08:03:28 CST

Thanks for your advice. When I looked at mdout.cpln.dif file, it looks like:
------------
113c113
< EELEC = -55078.4222 EHBOND = 0.0000 RESTRAINT =
0.0000 

---
>  EELEC  =    -55078.4221  EHBOND  =         0.0000  RESTRAINT  =        
0.0000
-------------
I can see only trivial difference (.4222 vs .4221) as you said. So, I wonder if
I basically don't have to worry about this problem..is it fine? Or, do I need
to change .4222 into .4221 in mdout.trx.cpln.save file?
Also...although I can neglect possible failure things, I finally got an error in
./Run.dip like below.

----------------------------------
cd cnstph; ./Run.cnstph
diffing mdout.save with mdout
possible FAILURE:  check mdout.dif
==============================================================
diffing cpout.save with cpout
PASSED
==============================================================
cd rdc; ./Run.dip

Killed
  ./Run.dip:  Program error
make: *** [test.sander.no_lmod] Error 1
----------------------------------

Again, I'm installing AMBER8 on AMD cluster (2.4Ghz) with RedHat 7.2 by using
pgf90 3.3-2. As I mentioned in my previous email, I followed basic procedures
and some suggestions posted in this forum early.
Could you help me solve this problem?

best,
Hwankyu.

Quoting "David A. Case" <case_at_scripps.edu>:

> On Tue, Nov 23, 2004, Hwankyu Lee wrote:
>
> >
> > PGC/x86 Linux/x86 3.3-2: compilation completed with warnings
>
> This is just a warning; don't worry about it.
>
> >
> > When I tried "make test", it passed for a while, and then I got some
> failure
> > like below, and then finally got error in ./Run.dip like below.
> > ==============================================================
> > cd trx; ./Run.trx.cpln
> > diffing mdout.trx.cpln.save with mdout.trx.cpln
> > possible FAILURE:  check mdout.trx.cpln.dif
>
> Please do what the message suggests: check mdout.trx.cpln.dif.  Chances are
> good that you will see only trivial differences between your output and
> the saved output.
>
> ...good luck....dac
>
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