RE: AMBER: Error - must define AMBERHOME environment variable

From: Ross Walker <>
Date: Mon, 26 Mar 2007 09:31:08 -0700

Dear Bertrand,
The actual information I would need to see is the TEST_FAILURES.dat file in
the test directory. This shows the differences between the output file
generated and the reference output file for the failed tests. In most cases
the differences are round off errors in the last decimal place, or very
small numbers e.g. 1.0E-16 rounded to zero. In either case you don't need to
worry about it. If the differences are more extensive then you may have
problems with your installation.
With regards to why 'make' works but 'make test.serial' does not I have no
idea... If you look at the makefile in the test directory it is:
include ../src/config.h
test: clean test.serial
test.serial: test.sander.BASIC test.sander.GB test.sander.LES \
        test.sander.QMMM.nopar test.sander.QMMM \
        $(SLKO).nopar $(SLKO) \
So the default target is test which just does a clean and then runs
test.serial so I really can't see why this would cause problems. For the
time being I wouldn't worry about it though. If you can get the tests to run
okay then that is fine since you won't be running your actual production
jobs using makefiles so hopefully you won't have a problem here.
All the best

|\oss Walker

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From: [] On Behalf Of
bertrand russell
Sent: Monday, March 26, 2007 02:04
Subject: Re: AMBER: Error - must define AMBERHOME environment variable

Sorry for not attached the failure messages and my environmental variables.
I am herewith attaching the above mentioned. Sorry for the inconvenience...

On 3/26/07, bertrand russell <> wrote:

Dear Mr.Ross,

                      Thnak you very much for your suggestion. As you
suggested, I issued only "make" in the test drectory instead of "make
test.serial". Testing completed successfully with some possible failures. I
am herewith attaching a file containing those failures. Could you tell me
will those be serious problems in future? Sorry for bothering you again. One
thing I would like to know, How this "make" command worked fine but not the
"make test.serial"?
Many thanks in advance.

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Received on Wed Mar 28 2007 - 06:07:27 PDT
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