Just recently I installed Amber (including pmemd.cuda(MPI)) as a root (using
su - a; mode that Ross suggests). Everything went fine I mean all the tests
passed running them as a root. I am running now all the Amber programs as a
user. So far there were no problems. However if there are something we
(users) should now here is the place for u people to let us know.
Zoran
-----Original Message-----
From: Ross Walker
Sent: Saturday, February 6, 2016 6:29 PM
To: AMBER Mailing List
Subject: Re: [AMBER] MMPBSA ImportError
>
> On Fri, Feb 5, 2016 at 7:46 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
>
>> I cannot see the problem here.
>>
>
> Except that the OP ran this script and MMPBSA.py didn't work.
>
>
I mean I cannot see the problem with the script. Clearly there is a problem
somewhere else.
>> su -
>> cd /usr/local/amber14
>>
>> ./update_amber --update
>>
>> ./configure gnu
>> make -j8 install
>> make clean
>> ./configure -mpi gnu
>> make -j8 install
>> make clean
>> ./configure -cuda gnu
>> make -j8 install
>> make clean
>> ./configure -cuda -mpi gnu
>> make -j8 install
>> make clean
>>
>> Is PERFECTLY valid. If it does not work then someone broke the AMBER
>> install process and it should be fixed.
>>
>
> There are always machines and configurations that AMBER doesn't work on,
> and it's possible to break the Amber build by breaking a component of your
> system that AMBER depends on. And environment setups are so customizable
> that it's impossible to test every possible setup a user might have.
>
Sigh it didn't use to be this way. AMBER used to be very resilient and self
contained and as long the compilers and MPI were working everything would
keep working. It is somewhat tragic that we are now in a situation where we
rely on OS components that these days seem to be held together by a
combination of duck tape, superglue, and second hand chewing gum. :-(
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Associate Research Professor |
| San Diego Supercomputer Center |
| Adjunct Associate Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
---------------------------------------------------------
Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Feb 06 2016 - 10:30:04 PST
