CPMD Version 3.11

Many improvements, cleanups, bug fixes and some new features have been added since the last public version of the code. New features include calculation of the electric field gradient tensor along MD trajectory, EPR calculations, efficient wavefunction extrapolation for BOMD, distance screening for HFX calculation and hybrid functional with PBC, interaction perturbation method, molecular states in TDDFT calculations, analytic second derivatives of gradient corrected functionals[3], Born charge tensor during finite difference vibrational analysis, Gromacs QM/MM interface[4], and distributed linear algebra support.

New supported platforms include, IBM Blue Gene/L[5], Cray XT3, and Windows NT/XT using GNU Gfortran. Performance tunings for existing platforms include new FFT interfaces[5], 16 Byte memory alignment[5], extension of the taskgroup implementation to cartesian taskgroups[5], parallel distributed linear algebra[5], alltoall communication in either single (to reduce communication bandwidth) or double precision, special parallel OPEIGR, improved OpenMP support[6], and improved metadynamics.