Author Topic: Turbomole 7.2.1 update release  (Read 110 times)

uwe

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Turbomole 7.2.1 update release
« on: November 24, 2017, 06:02:44 pm »
Dear Turbomole users,

the Turbomole version 7.2 shows (on some CPU types with AVX2 and newer) unexpected behavior when running the SMP parallel version (job seems to run, but does not proceed). It also refuses to run on older Linux distributions and stops with a GLIBC error.

In addition, we have been asked about an own version for the new AMD CPU types (Ryzen and EPYC). And we had a couple of user requests, see list below.

We thus release a minor update, version 7.2.1, which includes a couple of changes:

A) technical issues

- parallel SMP version runs stable also on new CPU types

- new optimized binaries for the latest AMD CPU family

- minimum requirement for GLIBC version reduced to GLIBC_2.4
  and should now run on older Linux versions too

- TTEST script failed due to security changes of Perl on newest
  Debian distributions, fixed


B) new features

- new X2C basis set family included [1]

- XCFun functionals (M06-L, ...) enabled in MPI version

- MPI server task can now be sent to sleep during the
  calculation, reduces the CPU usage of this task
  distributing process.
    (export TM_SERVERSLEEP=on  # see documentation)

- NumForce uses all CPUs from the $PARNODES
  variable if PARA_ARCH=SMP is set


C) bug fixes

- fix problem with RECL error when using aoforce

- bug fix of point charge gradients for MPI version
  (7.2 gives NaN in some cases)

- improved TDDFT restart

- EDA keyword recognition was faulty, fixed

- changes which lead to a more stable behavior
  if small molecules are calculated with a large number of CPUs


D) TmoleX changes

- visualization of periodic geometry optimizations in 1D and 2D
  corrected

- improved import of old TmoleX projects

- spectra plot, corrected plot range


[1] Patrik Pollak and Florian Weigend
    Segmented Contracted Error-Consistent Basis Sets of Double-
    and Triple-ζ Valence Quality for One- and Two-Component
    Relativistic All-Electron Calculations
    Journal of Chemical Theory and Computation 2017 13 ( 8 ), 3696-3705
    http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00593