From owner-chemistry@ccl.net Fri Jul 4 12:38:01 2008 From: "Alessandro Curioni cur .. zurich.ibm.com" To: CCL Subject: CCL: NEW CPMD version 3.13.1 available for download Message-Id: <-37294-080704123235-8476-rqhiD4e5KPL0qU1fLkCUyA(0)server.ccl.net> X-Original-From: "Alessandro Curioni" Date: Fri, 4 Jul 2008 12:32:31 -0400 Sent to CCL by: "Alessandro Curioni" [cur.:.zurich.ibm.com] Dear Collegues, it is with pleasure to announce that finally the new cpmd version 3.13.1 is available for download - I suggest everybody to download and install the new version since it contains many improvement , new features and bug fixes. This version is accompanied by a significantly revised manual now including a small theory section, brief tutorials and other discussions of practical issues of the manual (thanks to A. Kohlmeyer and J. Hutter), an exteded pseudopotential library, more contributed tools ( e.g. metadynamics free energy surface reconstruction) and a developer automatic test suite ( thanks to G. Matthias and S. Ivanov). New functionality includes additional distributed linear algebra code for initialization, final wavefunction projection and Friesner diagonalization , mean free energy path search method, multiscale shock method, 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, 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/x86, 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, access to QM and MM energy in QM/MM calculations. I would like to thanks all the (many) people that helped for the shaping of this release and in particular M. Boero, A. Kohlmeyer, N. Nair, C. Bekas, J. Friedrichs, R. Vuilleumier, C. Mundy and J. Hutter. I take the occasion to ask your help for updates of the pubblication list as usual and wish you a good computing time with CPMD - Best Regards, Alessandro Curioni for the CPMD team