VOTCA 1.5.1-foss-2019b

VOTCA is a software package which focuses on the analysis of molecular dynamics data, the development of systematic coarse-graining techniques as well as methods used for simulating microscopic charge (and exciton) transport in disordered semiconductors. Its C++ core is interfaced to bash and perl flow-control scripts.

Accessing VOTCA 1.5.1-foss-2019b

To load the module for VOTCA 1.5.1-foss-2019b please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load VOTCA/1.5.1-foss-2019b

BEAR Apps Version

2019b

Architectures

EL8-cascadelake — EL8-haswell

The listed architectures consist of two part: OS-CPU.

  • BlueBEAR: The OS used on BlueBEAR is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.
  • BEAR and CaStLeS Cloud VMs: These VMs can have one of two OSes. Those with access to a BEAR Cloud or CaStLeS VM should check that the listed architectures for an application include the OS of VM being used. The VMs, irrespective of OS, will use the haswell CPU type.

More Information

For more information visit the VOTCA website.

Dependencies

This version of VOTCA has a direct dependency on: Boost/1.71.0-gompi-2019b ceres-solver/1.14.0-foss-2019b Eigen/3.3.7 expat/2.2.7-GCCcore-8.3.0 foss/2019b GROMACS/2019.6-foss-2019b GSL/2.6-GCC-8.3.0 HDF5/1.10.5-gompi-2019b libxc/4.3.4-GCC-8.3.0 SQLite/3.29.0-GCCcore-8.3.0

Last modified on 3rd April 2020