New functionality includes additional distributed linear algebra code for initialization, final wavefunction projection and Friesner diagonalization [7], mean free energy path search method, multiscale shock method[8], Langevin integrator for metadynamics with extended Lagrangian, calculation of non-adiabatic couplings, Landau-Zener Surface hopping, ROKS-based Slater transition-state density, linear-response DFPT with a ROKS-based reference state, simplified van der Waals correction according to Grimme[9], simplified ROKS input options with hard-wired variants of modified Goedecker algorithms for ROKS, PBEsol functional, ports to IBM Blue Gene/P and MacOS-X/gfortran, improved ultrasoft pseudopotential parallelization (VDB) (MPI and OpenMP), optimizations for scalar CPUs, new collective variables for metadynamics, variable cell support in DCD output, isotropic and zflexible cell for Parrinello-Rahman dynamics, damped dynamics and Berendsen thermostats for electrons, ions and cell, support for BO-MD with path integrals, support for completely reproducible outputs for CPMD TestSuite, consistent and updated unit conversions throughout the code, improved energy conservation in MD methods, spin-density Mulliken analysis, aClimax format output of vibrational frequencies, optimization scheme for Goedecker pseudopotential parameters for use as link atoms in QM/MM applications, support for QUENCH BO with PCG MINIMIZE when using VDB potentials, corrections for a number of serious bugs in the Gromos QM/MM code, use of PDB format coordinate files for amber2gromos, task group support for Gromos QM/MM with SPLIT option, BO-MD with EXTRAPOLATE WFN fully restartable, ASPC extrapolation for BO-MD[10], access to QM and MM energy in QM/MM calculations.
The 3.13.2 update includes additional bugfixes, OpenMP tunings and a few new features. Elapsed time is now used instead of CPU time for consistent and more comparable timings (TCPU and communication performance), added support for wavefunction extrapolation with k-points, parallel dipole dynamics for more job types, port to MacOS-X/ifort.
This version was made publicly available in summer 2008. The code has now about 250000 lines.