Compiling NAMD on Ranger

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

• Next message: Peter Freddolino: "Re: outputname and restartname"
• Previous message: uu zhu: "erergy gradient tolerance in Configuration Files"
• Next in thread: Axel Kohlmeyer: "Re: Compiling NAMD on Ranger"
• Reply: Axel Kohlmeyer: "Re: Compiling NAMD on Ranger"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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.

• Next message: Peter Freddolino: "Re: outputname and restartname"
• Previous message: uu zhu: "erergy gradient tolerance in Configuration Files"
• Next in thread: Axel Kohlmeyer: "Re: Compiling NAMD on Ranger"
• Reply: Axel Kohlmeyer: "Re: Compiling NAMD on Ranger"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:52:34 CST