Compiling NAMD on Ranger

From: shayan_at_msu.edu
Date: Wed Apr 08 2009 - 07:33:26 CDT

Hello NAMD users,
I need to have a NAMD executable that can run on 16cpus of 1 node on Ranger without using the MPI environment. Can anyone tell me about the optimal build options for Ranger?
I have tried to compile using the following options:
build charm++ net-linux-amd64 -O -DCMK_OPTIMIZE=1
config tcl fftw Linux-amd64-g++
I have used the fftw-linux-amd64 and tcl-linux-amd64 libraries from the NAMD home.
But, the compiled version is several times slower than the executable from the directory ~tg455591/Linux-amd64-MVAPICH-icc/namd2.
Any suggesstion that will help me to compile and get close to the optimal timing would be greatly helpful.

Thanking all,
Shayantani

Shayantani Mukherjee
MSU.

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:50:42 CST