There is a newer version of PLUMEDPLUMED 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 2.6.0-fosscuda-2020a-Python-3.8.2
To load the module for PLUMED 2.6.0-fosscuda-2020a-Python-3.8.2 please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):
module load PLUMED/2.6.0-fosscuda-2020a-Python-3.8.2
There is a CPU version of this module: PLUMED 2.6.0-foss-2020a-Python-3.8.2
BEAR Apps Version
EL8-haswell (GPUs: NVIDIA P100)
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.
For more information visit the PLUMED website.
This version of PLUMED has a direct dependency on: Boost/1.72.0-gompic-2020a fosscuda/2020a GSL/2.6-GCC-9.3.0 libmatheval/1.1.11-GCCcore-9.3.0 Python/3.8.2-GCCcore-9.3.0 SciPy-bundle/2020.03-fosscuda-2020a-Python-3.8.2 zlib/1.2.11-GCCcore-9.3.0
This version of PLUMED is a direct dependent of: LAMMPS/29Oct2020-fosscuda-2020a-Python-3.8.2-kokkos LAMMPS/3Mar2020-fosscuda-2020a-Python-3.8.2-kokkos
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 30th November 2020