> On Nov 18, 2014, at 9:12 AM, Amihai <amihai.technion.ac.il> wrote:
>
>
> Dear support,
> After compiling the parallel version of amber14, tleap is not found.
> We found that tleap appears only after the compilation of the serial version
> of amber14.
> Now that parallel amber14 is compiled, I get the error message "tleap not
> found" in python after I type "import pyMDMix".
> Please see below :
> # python
> Enthought Python Distribution -- [1]www.enthought.com
> Version: 7.3-1 (64-bit)
> Python 2.7.3 |EPD 7.3-1 (64-bit)| (default, Apr 11 2012, 17:52:16)
> [GCC 4.1.2 20080704 (Red Hat 4.1.2-44)] on linux2
> Type "credits", "demo" or "enthought" for more information.
>>>> import pyMDMix
> tleap not found
> Can this be resolved so pyMDMix can be run using the parallel amber14 ?
Note that there are a lot of tools that are only built as part of the serial installation that are rather critical to setting up your system and analyzing it: tleap, antechamber, parmchk, and cpptraj just to name a few. cpptraj at least cannot be built in serial while building a parallel distribution (since it has an MPI version that is used to analyze REMD simulations).
You can modify the Makefiles to automatically build the targets you need in parallel, but this isn’t really supported and I’m not sure what, if any, problems you will encounter doing so.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Nov 18 2014 - 07:00:04 PST
