Friday, 29 June 2007

Compiling Quantum ESPRESSO on clustervision

The package Quantum ESPRESSO (http://www.quantum-espresso.org/) is composed of several quantum computation codes.
Installation is completed as following steps: (Note: since it uses fftw2 -- fftw3 might crash the program, therefore we need to unload the fftw3 module first, and use ESPRESSO's built-in fftw2 library instead)
modules loaded on clustervision
module add pgi/6.1.0
module add mpich/mx/pgi/64


First, we configure the Makefile by the following command
./configure --prefix=/home/mingjun LIBDIRS=/home/mingjun/acml/pgi64/lib -FFLAGS="-fastsse" CFLAG=-fast LDFLAGS=-static
It will generate the makefile for parallel executables since it uses mpif90, and then run
make all

Tuesday, 19 June 2007

ACML library on clustervision

If there is any problems caused by compilation of LAPACK and BLAS on clustervision (AMD opteron CPU), a simple way is to use ACML library provided by AMD on the following website
http://developer.amd.com/acml.aspx