Re: NAMD + TMD on Abe

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Fri Jul 25 2008 - 14:55:13 CDT

Well, put it in your run script :)
That's the way I have it set up, anyway.

Best,
Peter

Gianluca Interlandi wrote:
> Hi Peter,
>
> Thanks for the executable. I tried running namd2 and got the error
> message:
>
> namd2: error while loading shared libraries: libtcl8.3.so: cannot open
> shared object file: No such file or directory
>
> I temporarily solved it by setting:
>
> setenv LD_LIBRARY_PATH /u/ac/petefred/tcl/lib/
>
> Is there a better way of doing it?
>
> Thanks,
>
> Gianluca
>
> On Fri, 25 Jul 2008, Peter Freddolino wrote:
>
>> Hi Gianluca,
>> I have a fairly recent build in
>> /u/ac/petefred/namd-cvs/namd2/Linux-amd64-MPI-icc-sse3.20080709 that
>> should have the correct TMD behavior.
>> Best,
>> Peter
>>
>> Gianluca Interlandi wrote:
>>> Dear NAMD users and developers,
>>>
>>> I would like to run TMD simulations with NAMD on NCSA Abe
>>> supercomputer.
>>> > From the mailing list I read that the TMD has a bug in the official
>>> release of the MPI version of NAMD 2.6 and that the CVS version
>>> should be
>>> downloaded and compiled. Has anyone compiled a CVS release of NAMD
>>> on Abe
>>> in the past months? If yes, I would appreciate if I could use it.
>>>
>>> Kind regards,
>>>
>>> Gianluca Interlandi
>>>
>>>
>>> -----------------------------------------------------
>>> Gianluca Interlandi, PhD gianluca_at_u.washington.edu
>>> +1 (206) 685 4435
>>> +1 (206) 714 4303
>>> http://biocroma.unizh.ch/gianluca/
>>>
>>> Postdoc at the Department of Bioengineering
>>> at the University of Washington, Seattle WA U.S.A.
>>> -----------------------------------------------------
>>
>>
>
> -----------------------------------------------------
> Gianluca Interlandi, PhD gianluca_at_u.washington.edu
> +1 (206) 685 4435
> +1 (206) 714 4303
> http://biocroma.unizh.ch/gianluca/
>
> Postdoc at the Department of Bioengineering
> at the University of Washington, Seattle WA U.S.A.
> -----------------------------------------------------

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