From: DimitryASuplatov (genesup_at_gmail.com)
Date: Sun Mar 28 2010 - 04:24:43 CDT
TCL and FFTW installation should go prior to Charm++.
Check out this post for detailed installation procedure that I`m using.
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/11145.html
SDA
On Sun, Mar 28, 2010 at 3:23 AM, DDR <glaikit_76_at_yahoo.co.uk> wrote:
> Hi,
>
> Struggling to get NAMD working. I have downloaded NAMD 2.7b2 for Linux-x86_64 and the Charm++ source codes. Worked my way through the following from the notes/readmes:
>
> [quote]
> npack NAMD and matching Charm++ source code and enter directory:
> tar xzf NAMD_2.7b2_Source.tar.gz
> cd NAMD_2.7b2_Source
> tar xf charm-6.1.3.tar
> cd charm-6.1.3
>
> Build and test the Charm++/Converse library:
> ./build charm++ net-linux-x86_64 --no-build-shared -O -DCMK_OPTIMIZE=1
> cd net-linux-x86_64/tests/charm++/megatest
> make pgm
> ./charmrun ++local +p4 ./pgm (also try running on multiple nodes)
> cd ../../../../..
>
> Download and install TCL and FFTW libraries:
> (cd to NAMD_2.7b2_Source if you're not already there)
> wget http://www.ks.uiuc.edu/Research/namd/libraries/fftw-linux-x86_64.tar.gz
> tar xzf fftw-linux-x86_64.tar.gz
> mv linux-x86_64 fftw
> wget http://www.ks.uiuc.edu/Research/namd/libraries/tcl-linux-x86_64.tar.gz
> tar xzf tcl-linux-x86_64.tar.gz
> mv linux-x86_64 tcl
>
> [/quote]
>
> However,
>
> ./namd2
> or
> ./namd2 src/alanin
>
> throw up fatal errors ("No simulation config file specified on command line" and "chdir() failed!" respectively).
>
> Can anyone help please??
>
> I note that I could not find any files associated with the following section in the readme file:
>
> [quote]
> Optionally edit various configuration files:
> (not needed if charm-6.1.3, fftw, and tcl are in NAMD_2.7b2_Source)
> vi Make.charm (set CHARMBASE to full path to charm)
> vi arch/Linux-x86_64.fftw (fix library name and path to files)
> vi arch/Linux-x86_64.tcl (fix library version and path to TCL files)
>
> Sllet up build directory and compile:
> ./config Linux-x86_64-g++ --charm-arch net-linux-x86_64
> cd Linux-x86_64-g++
> make (or gmake -j4, which should run faster)
> [/quote]
>
> Relevant?
>
> Thanks in advance.
>
>
>
>
>
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