Dear Amber community members,
I have installed AmberTools12 and Amber12 using the method given at
http://jswails.wikidot.com/installing-amber12-and-ambertools-12
Then I have ran "make test" command. It has given the following result.
The test that have failed are given at the end of the message.
My question is, should I bother about the the small number of tests that
have failed (or shown error)? And will they affect any type of analysis
especially MMPBSA and trajectory analysis?
Thanks in advance.
-------
Finished serial test suite for Amber 12 at Thu Aug 2 13:40:52 IST 2012.
make[2]: Leaving directory `/home/gncp/Documents/MD/amber12/test'
478 file comparisons passed
1 file comparisons failed
1 tests experienced errors
Test log file saved as
/home/gncp/Documents/MD/amber12/logs/test_amber_serial/2012-08-02_13-10-58.log
Test diffs file saved as
/home/gncp/Documents/MD/amber12/logs/test_amber_serial/2012-08-02_13-10-58.diff
make[1]: Leaving directory `/home/gncp/Documents/MD/amber12/test'
Summary of AmberTools serial tests:
605 file comparisons passed
3 file comparisons failed
1 tests experienced errors
Test log file saved as
/home/gncp/Documents/MD/amber12/logs/test_at_serial/2012-08-02_12-27-55.log
Test diffs file saved as
/home/gncp/Documents/MD/amber12/logs/test_at_serial/2012-08-02_12-27-55.diff
------------
Test that failed:
----
cd sander_pbsa_ligand && ./Run
diffing mdout.lig.min.save with mdout.lig.min
possible FAILURE: check mdout.lig.min.dif
CALCULATING TEST: 02_MMPBSA_Stability
./Run.mmpbsa.test: Program error
make[2]: [test.mm_pbsa] Error 1 (ignored)
cd qmmm2/input_validation && ./Run.invalid_atom_ids
diffing invalid_atom_ids.out.save with invalid_atom_ids.out
PASSED
------
The .diff file in the $AMBERHOME/logs/test_amber_serial/ reads:
........................................
possible FAILURE: check mdout.lig.min.dif
/home/gncp/Documents/MD/amber12/test/sander_pbsa_ligand
3292c3292
< NB-update: atom-based nb list 750454
> NB-update: atom-based nb list 1504128
### Maximum absolute error in matching lines = 7.54e+05 at line 3292 field 5
### Maximum relative error in matching lines = 1.00e+00 at line 3292 field 5
---------------------------------------
--
With regards
Vaibhav A. Dixit
Ph.D. Scholar
Department of Medicinal Chemistry
Natl. Inst. Pharm. Edu. & Res. (NIPER)
Sector 67, Phase X, S.A.S. Nagar (Mohali)
Punjab -160 062 INDIA
Phone (Mobile): +919915214408
E-mail: vaibhavadixit.gmail.com
www.niper.nic.in
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Received on Thu Aug 02 2012 - 03:00:04 PDT
