TURBOMOLE Users Forum
Welcome,
Guest
. Please
login
or
register
.
1 Hour
1 Day
1 Week
1 Month
Forever
Login with username, password and session length
Home
Help
Search
Login
Register
TURBOMOLE Users Forum
»
News and Announcements
»
News and Announcements
»
Turbomole 6.1 released
« previous
next »
Print
Pages: [
1
]
Author
Topic: Turbomole 6.1 released (Read 7619 times)
uwe
Global Moderator
Hero Member
Posts: 560
Karma: +0/-0
Turbomole 6.1 released
«
on:
October 26, 2009, 04:07:18 PM »
Release Notes of Turbomole 6.1
New features:
N
4
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
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
Logged
Print
Pages: [
1
]
« previous
next »
TURBOMOLE Users Forum
»
News and Announcements
»
News and Announcements
»
Turbomole 6.1 released