AMBER Archive (2009)

Subject: Re: [AMBER] Problems with PMEMD installation for AMBER10

From: German Erlenkamp (german.erlenkamp_at_pharmazie.uni-halle.de)
Date: Thu May 07 2009 - 02:18:36 CDT

Ok, thank you.

I've tried the Intel-fortran-Compiler V 11.0.082 and this version works.
In my first approach I've used a slightly older version (V 11.0.074) an
this version doesn't work.

Regards,

German

* Robert Duke; Dienstag, den 05. Mai 2009
> There is no workaround, other than having intel fix their compiler; the
> easiest and most reasonable thing to do is to install ifort 10.1.021 and
> use that. Sometimes the latest release of a software package is not the
> best...
> Regards - Bob Duke
>
> ----- Original Message ----- From: "German Erlenkamp"
> <german.erlenkamp_at_pharmazie.uni-halle.de>
> To: "AMBER Mailing List" <amber_at_ambermd.org>
> Sent: Tuesday, May 05, 2009 9:07 AM
> Subject: Re: [AMBER] Problems with PMEMD installation for AMBER10
>
>
>> Yes, I got Version 11 of the ifort compiler.
>> Is there another workaround for this problem, or must I drop back to
>> version 10?
>>
>> Thanks
>>
>> German
>>
>> * Robert Duke; Dienstag, den 05. Mai 2009
>>> Do you perhaps have a version 11 of ifort? (do ifort -V to see your
>>> version). Problems with version 11 of ifort have been reported by other
>>> users (this is a compiler bug, not a pmemd bug). The solution is to drop
>>> back to version 10 of ifort - I know that version 10.1.021 works.
>>> Best Regards - Bob Duke
>>> ----- Original Message ----- From: "German Erlenkamp"
>>> <german.erlenkamp_at_pharmazie.uni-halle.de>
>>> To: "Amber User" <amber_at_ambermd.org>
>>> Sent: Tuesday, May 05, 2009 8:40 AM
>>> Subject: [AMBER] Problems with PMEMD installation for AMBER10
>>>
>>>
>>>> Hi Amber-Users.
>>>>
>>>> I'm trying to install PMEMD for AMBER10.
>>>> I made
>>>>
>>>> ./configure linux_em64t ifort lam
>>>>
>>>> and the
>>>>
>>>> make install
>>>>
>>>> When it comes to the part:
>>>>
>>>> /lib/cpp -traditional -P -I/cvos/shared/apps/amber/9/openmpi//include \
>>>> -DPUBFFT -DMPI -DSLOW_NONBLOCKING_MPI -DDIRFRC_EFS -DDIRFRC_COMTRANS \
>>>> -DDIRFRC_NOVEC -DFFTLOADBAL_2PROC pmemd.fpp pmemd.f90
>>>> mpif90 -c -auto -xT -ip -O3 pmemd.f90
>>>>
>>>> nothing more happen. The only way to stop this is to kill the process.
>>>>
>>>> I used the same procedure for AMBER9 and it worked pretty well.
>>>>
>>>> How can I solve this problem?
>>>>
>>>> Thanks in advance.
>>>>
>>>> German
>>>>
>>>>
>>>> --
>>>> German Erlenkamp
>>>> Institut fuer Pharmazeutische Chemie
>>>> Martin-Luther-Universitaet Halle
>>>> Wolfgang-Langenbeck-Str.4
>>>> 06120 Halle/ Saale
>>>>
>>>> E-Mail: german.erlenkamp_at_pharmazie.uni-halle.de
>>>> Phone: (49)345 - 55 25 043
>>>>
>>>> _______________________________________________
>>>> AMBER mailing list
>>>> AMBER_at_ambermd.org
>>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>
>>>
>>>
>>> _______________________________________________
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>>> AMBER_at_ambermd.org
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>>
>> --
>> German Erlenkamp
>> Institut fuer Pharmazeutische Chemie
>> Martin-Luther-Universitaet Halle
>> Wolfgang-Langenbeck-Str.4
>> 06120 Halle/ Saale
>>
>> E-Mail: german.erlenkamp_at_pharmazie.uni-halle.de
>> Phone: (49)345 - 55 25 043
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER_at_ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>
>
>
> _______________________________________________
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> AMBER_at_ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber 

-- 
German Erlenkamp
Institut fuer Pharmazeutische Chemie
Martin-Luther-Universitaet Halle	
Wolfgang-Langenbeck-Str.4
06120 Halle/ Saale

E-Mail:	german.erlenkamp_at_pharmazie.uni-halle.de
Phone: (49)345 - 55 25 043

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