Hi Jason,
thank you for your answer.
The gnu version has been compiled with gcc 4.6.3 under ubuntu 12.04
64bit (SMP) with kernel 3.2.0-65 running on a dual Xeon E5506 workstation.
Best regards
Alessandro
Il 07/07/2014 16:35, Jason Swails ha scritto:
> On Mon, Jul 7, 2014 at 2:21 AM, Alessandro Contini <
> alessandro.contini.unimi.it> wrote:
>
>> 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
>>
> This may not appear benign, but it is. The test results for this
> particular test are wildly imprecise given the nature of the test itself.
> But such is the tradeoff for having the test run in a reasonable amount of
> time.
>
>
>> ---------------------------------------
>>
>> 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
>>
> This I haven't seen before. What version of the compilers are you using?
>
--
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
****************
Il 5 x mille alla nostra Università è un investimento sui giovani,
sui loro migliori progetti.
Sostiene la libera ricerca.
Alimenta le loro speranze nel futuro.
Investi il tuo 5 x mille sui giovani.
Università degli Studi di Milano
codice fiscale 80012650158
http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 07 2014 - 08:00:02 PDT
