From: DDR (glaikit_76_at_yahoo.co.uk)
Date: Sat Mar 27 2010 - 18:23:25 CDT
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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