Hello CP2Kers, Been recently driven to use CP2K given its possibilities. Managed to compile a simple serial version using gnu compilers. See below for gcc version. >gfortran -v >Using built-in specs. >COLLECT_GCC=./gfortran >COLLECT_LTO_WRAPPER=/home/ccampana/Install/GNU-GCC-dist/GCC-install/libexec/gcc/x86_64-unknown-linux-gnu/4.6.0/lto-wrapper >Target: x86_64-unknown-linux-gnu >Configured with: ../dist/configure --prefix=/home/ccampana/Install/GNU-GCC-dist/GCC-install --with-gmp=/home/ccampana/Install/GNU-GCC-dist/GMP >--with-mpc=/home/ccampana/Install/GNU-GCC-dist/MPC --with-ppl=/home/ccampana/Install/GNU-GCC-dist/PPL --with-mpfr=/home/ccampana/Install/GNU-GCC-dist/MPFR >--with-cloog=/home/ccampana/Install/GNU-GCC-dist/CLOOG --enable-cloog-backend=isl --enable-languages=c,c++,fortran >Thread model: posix >gcc version 4.6.0 20110301 (experimental) (GCC) My building file is attached here ( Linux-x86-64-gfortran_ccc.sopt ). Very basic built. A first simple test (H2O-MOs.inp) went fine. Yet, as soon as I try to print the molecular orbitals to a cube file by uncommenting the MO_CUBES section within H2O-MOs.inp the exe fails/hangs indefinitely. See log file. I have used the same compiler for the blas and lapack. Miscompiled exe with gfortran? Has anyone ran into similar problems. Hints/recommendations? Thanks, Carlos