---------- Forwarded message ----------
From: Shashidhar Rao <shashidharr.gmail.com>
To: amber-developers.ambermd.org
Cc:
Date: Fri, 18 Jan 2013 13:58:45 -0500
Subject: problems with ORCA...
Hello,
I recently upgraded my AMBER12 installation using the following commands:
cd $AMBERHOME
make clean
git pull
./configure gnu
make install
make test
All the commands up to the "make install" stage succeeded. While running
the "make test" stage, the locally installed ORCA program (some sort of
screen reader - as opposed to the QM_MM program) interface popped up. This
seems to happen when the the script "Run.h2o.blyp_6-31g" located in
(/home/shashi/amber12/test/qmmm_EXTERN/pure_QM_MD_Orca) is executed. I
should add that I do not have the QM/MM program ORCA installed on my
workstation. With help from Pawel Janowski and Dave Cerutti, this problem
was bypassed by renaming the locally installed ORCA program to something
different and this resulted in the "make test" stage to be completed with
the following messages at the end:
==============================================
make[2]: Leaving directory `/net/casegroup2/u2/shashi/amber12/test'
683 file comparisons passed
0 file comparisons failed
2 tests experienced errors
Test log file saved as
/home/shashi/amber12/logs/test_amber_serial/2013-01-17_16-43-33.log
No test diffs to save!
make[1]: Leaving directory `/net/casegroup2/u2/shashi/amber12/test'
Summary of AmberTools serial tests:
638 file comparisons passed
2 file comparisons failed
0 tests experienced errors
Test log file saved as
/home/shashi/amber12/logs/test_at_serial/2013-01-17_16-05-20.log
Test diffs file saved as
/home/shashi/amber12/logs/test_at_serial/2013-01-17_16-05-20.diff
================================================
At the suggestion made by Professor David Case, I am sending this
information over to the AMBER developers. I do not recall this issue
coming up the last I installed AMBER12, back in September 2012.
thanking you,
Shashi Rao
--
Shashidhar N. Rao
3 SERINA DRIVE
PLAINSBORO
NEW JERSEY 08536 USA
shashidharr.gmail.com
--
Shashidhar N. Rao
3 SERINA DRIVE
PLAINSBORO
NEW JERSEY 08536 USA
shashidharr.gmail.com
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Fri Jan 18 2013 - 12:00:03 PST
