Installation of NAMD & charm - fatal errors

From: DDR (
Date: Sat Mar 27 2010 - 18:23:25 CDT


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:

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)
  tar xzf fftw-linux-x86_64.tar.gz
  mv linux-x86_64 fftw
  tar xzf tcl-linux-x86_64.tar.gz
  mv linux-x86_64 tcl



  ./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:

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)


Thanks in advance.


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