TURBOMOLE Users Forum
News and Announcements => News and Announcements => Topic started by: uwe on October 26, 2009, 04:07:18 PM
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Release Notes of Turbomole 6.1
- New features:
- N4 spin scaling SOS-RI-MP2 (module ricc2)
- faster MP2-F12 (module ricc2)
- (One-electron) transition moments between excited states in CC2
- Douglas-Kroll-Hess Energies in C1
- OpenMP versions of ricc2 and dscf (currently only Linux/PC 64bit binaries available)
- new parallel version of ridft and rdgrad, especially for SMP systems (currently only Linux/PC 64bit binaries available)
BETA version - passes all tests, but needs to be watched in production runs !
including:
- parallel linear scaling exact HF-exchange for DFT hybrid
functionals (energy and gradients) - parallel RI-K routines for energy calculations, faster
pre-step for parallel RI-MP2 and RI-CC2 calculations - no master process needed any more
There is a new website which describes how to test the new parallel version and what to do if an error occurs:
http://www.cosmologic.de/parallel-faq.html (http://www.cosmologic.de/parallel-faq.html)
- Efficiency:
- up to 30% faster binaries for current AMD CPUs
- better speed up of new parallel versions compared to the standard MPI version, especially on SMP systems (ridft, rdgrad, and ricc2)
- standard MPI version with reduced CPU usage for the master process
- Usability:
- TmoleX 2.2 with several bug fixes for running Turbomole jobs on remote systems
- Bugfixes:
- DFT-D aoforce calculations (for some structures 6.0 gave wrong frequencies)
- external E-Field crash on AMD CPUs fixed (ridft)
- wfn output files containing f functions fixed with $wfn option
- initial start velocity of molecular dynamics set ups now oriented to what the user has entered as temperature (mdprep)
- fixed crashes on some CPU types of Intel and AMD when using highly optimized linear algebra routines by using the latest Intel MKL library (Intel: spin-orbit calculations, AMD: aoforce)
- NumForce and TmoleX fixes for parallel runs or remote jobs when having tcsh as default shell on target machines
- Ir basis set in Turbomole 6.0 had a missing s function in def-TZVP
- new keyword ($lastdiag) increases the accuracy of the output of orbital energies for very small HOMO-LUMO gaps - helpful for TDDFT calculations which complain about the violation of the Aufbau principle