PLUMED 2.7.2-iomkl-2021a

PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.

Accessing PLUMED 2.7.2-iomkl-2021a

To load the module for PLUMED 2.7.2-iomkl-2021a please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load PLUMED/2.7.2-iomkl-2021a

BEAR Apps Version

2021a

Architectures

EL8-cascadelakeEL8-haswellEL8-icelake

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 PLUMED website.

Dependencies

This version of PLUMED has a direct dependency on: Boost/1.76.0-intel-compilers-2021.2.0 GSL/2.7-intel-compilers-2021.2.0 iomkl/2021a Python/3.9.5-GCCcore-10.3.0 SciPy-bundle/2021.05-iomkl-2021a zlib/1.2.11-GCCcore-10.3.0

Required By

This version of PLUMED is a direct dependent of: CP2K/9.1-iomkl-2021a

Other Versions

These versions of PLUMED are available on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 12th April 2022