1.5
On 04/19/2011 07:12 PM, Jason Swails wrote:
> Did you install Amber11 alongside AmberTools 1.5 or 1.4?
>
> On Tue, Apr 19, 2011 at 5:42 AM, Dmitry Osolodkin<divanych.rambler.ru>wrote:
>
>> Dear AMBER List,
>>
>> I've just upgraded to AMBER 11 and trying to perform MM-PBSA
>> calculations. Unfortunately, it seems that pbsa is compiled incorrectly:
>> tests say something like following:
>>
>> ==============================================================
>> cd sander_pbsa_dmp&& ./Run.dmp.min
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image PC Routine Line Source
>>
>> sander 083E3947 Unknown Unknown Unknown
>> sander 080FA517 Unknown Unknown Unknown
>> sander 080CBCCA Unknown Unknown Unknown
>> sander 080CABAB Unknown Unknown Unknown
>> sander 0804F244 Unknown Unknown Unknown
>> libc.so.6 40989C0E Unknown Unknown Unknown
>> ./Run.dmp.min: Program error
>> make[1]: [test.pbsa] Error 1 (ignored)
>> cd sander_pbsa_ipb2&& ./Run.110D.min
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image PC Routine Line Source
>>
>> sander 083E3947 Unknown Unknown Unknown
>> sander 080FA517 Unknown Unknown Unknown
>> sander 080CBCCA Unknown Unknown Unknown
>> sander 080CABAB Unknown Unknown Unknown
>> sander 0804F244 Unknown Unknown Unknown
>> libc.so.6 40989C0E Unknown Unknown Unknown
>> ./Run.110D.min: Program error
>> make[1]: [test.pbsa] Error 1 (ignored)
>> cd sander_pbsa_delphi&& ./Run.1az6.min
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image PC Routine Line Source
>>
>> sander 083E3947 Unknown Unknown Unknown
>> sander 080FA517 Unknown Unknown Unknown
>> sander 080CBCCA Unknown Unknown Unknown
>> sander 080CABAB Unknown Unknown Unknown
>> sander 0804F244 Unknown Unknown Unknown
>> libc.so.6 40989C0E Unknown Unknown Unknown
>> ./Run.1az6.min: Program error
>> make[1]: [test.pbsa] Error 1 (ignored)
>> cd sander_pbsa_lpb&& ./Run.lsolver.min
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image PC Routine Line Source
>>
>> sander 083E3947 Unknown Unknown Unknown
>> sander 080FA517 Unknown Unknown Unknown
>> sander 080CBCCA Unknown Unknown Unknown
>> sander 080CABAB Unknown Unknown Unknown
>> sander 0804F244 Unknown Unknown Unknown
>> libc.so.6 40989C0E Unknown Unknown Unknown
>> ./Run.lsolver.min: Program error
>> make[1]: [test.pbsa] Error 1 (ignored)
>> cd sander_pbsa_radi&& ./Run.ion.min
>> diffing ./out.save/Li.out.save with Li.out
>> PASSED
>> ==============================================================
>>
>> I use Intel compilers (composerxe-2011.2.137) on 32-bit machine. What
>> can I do to beat this error?
>>
>> Best regards,
>> Dmitry
>> --
>> Dmitry Osolodkin
>> Researcher
>> Group of Computational Molecular Design
>> Department of Chemistry
>> Moscow State University
>> Moscow 119991 Russia
>> e-mail: dmitry_o.qsar.chem.msu.ru
>> Phone: +7-495-9393557
>> Fax: +7-495-9390290
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
>
--
Dmitry Osolodkin
Researcher
Group of Computational Molecular Design
Department of Chemistry
Moscow State University
Moscow 119991 Russia
e-mail: dmitry_o.qsar.chem.msu.ru
Phone: +7-495-9393557
Fax: +7-495-9390290
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Received on Tue Apr 19 2011 - 08:30:08 PDT
