[AMBER] make test query

From: vaibhav dixit <vaibhavadixit.gmail.com>
Date: Thu, 2 Aug 2012 15:10:39 +0530

Dear Amber community members,
I have installed AmberTools12 and Amber12 using the method given at
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
Test diffs file saved as
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
Test diffs file saved as

Test that failed:
cd sander_pbsa_ligand && ./Run
diffing mdout.lig.min.save with mdout.lig.min
possible FAILURE:  check mdout.lig.min.dif
  ./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
The .diff file in the $AMBERHOME/logs/test_amber_serial/ reads:
possible FAILURE:  check mdout.lig.min.dif
<   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
AMBER mailing list
Received on Thu Aug 02 2012 - 03:00:04 PDT
Custom Search