Computing

Hardware facilities

A 48 node 64bit heterogeneous cluster (quad, 6, 8 and 10 core machines) with 400Gb RAM and 540 cores, interconnected with Gigabit ethernet, and Infiniband. This cluster LADON was a joint venture of the MOSSNOHO-CM and MODELICO-CM research programs of the regional government of Madrid, the IQFR, further supported by individual research grants from researchers at the IQFR (among them our group). Currently mantained by the IQFR and contributions from groups in and out of the institute.

Software available

Compilers HPF/F90/F77/C/C++ from Portland Group Version 12.1
Intel Fortran Compiler 12.0 e Intel MathKernel Libraries 7.1.
WIEN2k : An all-ellectron APW program for crystals: serial and parallel version.
VASP 5.1. An ab initio Molecular Dynamics program with pseudopotentials. Serial and parallel versions available.
VMD, a Visual Molecular Dynamics program for 3D visualization.
Gaussian 03.
Mathematica 8.1 symbolic algebra.
DL_POLY 2.18 a molecular dynamics package from Daresbury lab. Serial (DLPOLY.X) and parallel version (DLPOLYP.X). Manual access.
LAMMPS, a massively parallel molecular dynamics code. Here is the user guide.
GROMACS, a highly efficient molecular dynamics code
CPMD, a Carr-Parrinello DFT and Molecular Dynamics code.