Tips for installation

Since most problems in installation of OpenMX come from compilation of LAPACK and BLAS and its linking, tips for installation on several platforms are given below.

• Intel Pentium 4 and Xeon (32 bit)

  A simple way is to use highly optimized ATLAS library (libatlas_p4.a) provided by Dr. Axel Kohlmeyer (Thanks to Dr. Axel Kohlmeyer) on the following website.
  http://www.theochem.ruhr-uni-bochum.de/ axel.kohlmeyer/cpmd-linux.html#atlas
  Then, you may link these libraries in makefile of OpenMX as follows:
  CC = mpicc -openmp -O3 -I/usr/local/include
  LIB = -L/usr/local/lib -lfftw3 -latlas_p4 -static

• Intel Pentium D and Xeon (EM64T)

  A simple way is to use highly optimized ATLAS library (libatlas_x86_64.a) provided by Dr. Axel Kohlmeyer (Thanks to him) on the following website.
  http://www.theochem.ruhr-uni-bochum.de/ axel.kohlmeyer/cpmd-linux.html#atlas
  Then, you may link these libraries in makefile of OpenMX as follows:
  CC = mpicc -openmp -O3 -I$(HOME)/include -I$(HOME)/include
  LIB = -L$(HOME)/lib -lfftw3 -latlas_x86_64 -static

• AMD Opteron

  A simple way is to use ACML library (acml-3-6-0-gnu-64bit.tgz) provided by AMD on the following website.
  http://developer.amd.com/acml.aspx
  Then, you may link these libraries in makefile of OpenMX as follows:

  CC = mpicc -mp -fast -I$(HOME)/include
  LIB = -L$(HOME)/lib -lfftw3 -lacml -L/opt/gcc33/lib64 -lg2c

• Intel Itanium

  A simple way is to use MKL library. Then, you may link these libraries in makefile of OpenMX as follows:

  CC = mpicc -openmp -O3 -I$(HOME)/include -I/opt/intel/mkl/include -Wl,-allow-multiple-definition
  LIB = -L$(HOME)/lib -lfftw3 -L/opt/intel/mkl/lib/64 -lmkl_lapack -lmkl_ip -lguide -L/usr/lib -lpthread -static

Also, several tips for the issue may be found on the OpenMX forum.