Amber 22.0-foss-2021b-AmberTools-22.3-CUDA-11.4.1

There is a newer version of Amber

Amber (originally Assisted Model Building with Energy Refinement) is software for performing molecular dynamics and structure prediction.

Accessing Amber 22.0-foss-2021b-AmberTools-22.3-CUDA-11.4.1

To load the module for Amber 22.0-foss-2021b-AmberTools-22.3-CUDA-11.4.1 please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load bear-apps/2021b
module load Amber/22.0-foss-2021b-AmberTools-22.3-CUDA-11.4.1

BEAR Apps Version

2021b

Architectures

EL8-haswell — EL8-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 Amber website.

Dependencies

This version of Amber has a direct dependency on: Boost/1.77.0-GCC-11.2.0 bzip2/1.0.8-GCCcore-11.2.0 CUDA/11.4.1 foss/2021b libreadline/8.1-GCCcore-11.2.0 matplotlib/3.4.3-foss-2021b NCCL/2.10.3-GCCcore-11.2.0-CUDA-11.4.1 netCDF/4.8.1-gompi-2021b netCDF-Fortran/4.5.3-gompi-2021b Perl/5.34.0-GCCcore-11.2.0 PnetCDF/1.12.3-gompi-2021b Python/3.9.6-GCCcore-11.2.0 SciPy-bundle/2021.10-foss-2021b Tkinter/3.9.6-GCCcore-11.2.0 UCX-CUDA/1.11.2-GCCcore-11.2.0-CUDA-11.4.1 X11/20210802-GCCcore-11.2.0 zlib/1.2.11-GCCcore-11.2.0

Other Versions

These versions of Amber 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 5th May 2023