Dear Amber Users/Developers:
I installed the serial version of Amber 11 and during the tests one error
and one failure came up.
Here is the error on the log file:
==============================================================
CALCULATING TEST: 02_MMPBSA_Stability
./Run.mmpbsa.test: Program error
make[1]: *** [test.mm_pbsa] Error 1
cd qmmm2/input_validation && ./Run.invalid_atom_ids
diffing invalid_atom_ids.out.save with invalid_atom_ids.out
PASSED
==============================================================
And one test experience failure. On the log file:
==============================================================
diffing FINAL_RESULTS_MMPBSA.dat.save with FINAL_RESULTS_MMPBSA.dat
possible FAILURE: check FINAL_RESULTS_MMPBSA.dat.dif
==============================================================
and on the .dif file (last lines):
< DELTA G binding = -38.7089 +/- 1.9350
1.3683
<
-------------------------------------------------------------------------------
<
-------------------------------------------------------------------------------
< RESULT OF ALANINE SCANNING: (D231A MUTANT:) DELTA DELTA G binding =
0.4443 +/- 2.6654
<
-------------------------------------------------------------------------------
<
-------------------------------------------------------------------------------
< WARNINGS:
< igb=5 should be used with either mbondi2 or bondi pbradii set. Yours are
modified Bondi radii (mbondi)
---------------------------------------
Should I be concerned about this error and failure? Any ideas as to why they
came up? How can I correct them?
Thank you,
David
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Received on Sun Mar 20 2011 - 02:00:05 PDT
