Dear Amber users and developers,
I've compiled AmberTools14 with either intel (composer_xe_2013.1.117,
icc version 13.0.1) and gnu (gcc version 4.6.3) compilers under Ubuntu
12.04 (kernel 3.2.0-65-generic, processor Xeon E5506, 2.13GHz).
Compilation have been done by applying all the available patches. I've
tested the serial installation and in both version I've experienced a
failure, although different:
Intel version:
possible FAILURE: check FINAL_RESULTS_MMPBSA_1.dat.dif
/usr/local/amber14_intel/AmberTools/test/mmpbsa_py/07_Comprehensive
39c39
< Total -13.7036 1.8048 0.8071
> Total -7.3880 1.7788 0.7955
108c108
< Using Normal Mode Entropy Approximation: DELTA G binding =
6.4576 +/- 8.7090
> Using Normal Mode Entropy Approximation: DELTA G binding =
0.3310 +/- 8.7111
181c181
< Using Normal Mode Entropy Approximation: DELTA G binding =
7.8758 +/- 8.2601
> Using Normal Mode Entropy Approximation: DELTA G binding =
1.5602 +/- 8.2545
### Maximum absolute error in matching lines = 6.32e+00 at line 39 field 2
### Maximum relative error in matching lines = 1.85e+01 at line 108 field 10
---------------------------------------
gnu version
possible FAILURE: check tlmod.out.dif
/usr/local/amber14/AmberTools/test/nab
1c1
< Glob. min. E = -128.257 kcal/mol
> Glob. min. E = -149.169 kcal/mol
### Maximum absolute error in matching lines = 2.09e+01 at line 1 field 5
### Maximum relative error in matching lines = 1.63e-01 at line 1 field 5
---------------------------------------
In the intel version it looks that the problem is with nmode entropy
calculations (other numerical results are within tolerance), while with
gnu the failure concerns NAB.
Any suggestion will be appreciated.
Best regards
Alessandro
--
Alessandro Contini, PhD
Dipartimento di Scienze Farmaceutiche
Sezione di Chimica Generale e Organica "A. Marchesini"
Via Venezian, 21 20133 Milano
tel. +390250314480
e-mail alessandro.contini.unimi.it
ResearcherID: F-5064-2012
URL: http://www.researcherid.com/rid/F-5064-2012
skype alessandrocontini
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Received on Mon Jul 07 2014 - 02:30:02 PDT
