Elastic High Performance Computing (E-HPC) provides mainstream computing applications, runtime libraries, and Message Passing Interface (MPI) libraries. This topic describes the software supported by E-HPC and the use scenarios of the software.
E-HPC software stack
In this topic, all listed software can be automatically deployed. You can also deploy software by using custom images.
Software list
Software
Supported versions
Description
Required dependencies
ABySS
2.1.5
A parallel, paired-end genome assembler that is designed for short reads. E-HPC provides its parallel version.
Intel-MPI 2018
Anaconda
2018.12-py27
2018.12-py37
A package management and deployment platform based on Python.
None
BLAST
2.8.1
An algorithm and program for comparing primary biological sequence information.
None
DeepChem
2.0.0
A Python deep-learning library for drug discovery.
None
GAMESS-GPU
2018.2
A program for ab initio molecular quantum chemistry. E-HPC provides its GPU-accelerated version.
CUDA-Toolkit 9.0
GROMACS
5.0.7
An engine to perform molecular dynamics simulations. E-HPC provides its single-processor version.
None
GROMACS-OpenMPI
5.0.7
An engine to perform molecular dynamics simulations. E-HPC provides its multi-node parallel version.
OpenMPI 1.10.7
GROMACS-CPU-AVX512
2018.3
An engine to perform molecular dynamics simulations. E-HPC provides its multi-node parallel version. AVX-512 is supported.
Intel-MPI 2018
Intel-MKL 2018
Intel-ICC-RUNTIME 2018
GROMACS-GPU
2018.1
An engine to perform molecular dynamics simulations. E-HPC provides its multi-node GPU-accelerated version.
OpenMPI 3.0.0
CUDA-Toolkit 9.0
HELYX-OS
2.4.0
An GUI intended for academic use and entry-level computational fluid dynamics (CFD).
None
HMMER
3.2.1
A software package for making sequence alignments by using profile hidden Markov models (profile HMMs).
None
LAMMPS-CPU-INTELMPI
12Dec18
An engine to perform molecular dynamics simulations. E-HPC provides its multi-node parallel version.
Intel-MPI 2018
LAMMPS-GPU-OpenMPI
12Dec18
An engine to perform molecular dynamics simulations. E-HPC provides its multi-node GPU-accelerated version.
OpenMPI 3.0.0
CUDA-Toolkit 9.0
Miniconda
py27
py37
A minimal installer for conda.
None
MOMAP
1.0.1
A software package for predicting the luminescent properties and mobility of organic functional materials. E-HPC provides its multi-node parallel version.
MPICH2
NAMD-OpenMPI
2.12
An engine to perform molecular dynamics simulations. E-HPC provides its multi-node parallel version.
OpenMPI 1.10.7
NAMD-GPU-MULTICORE
2.12
An engine to perform molecular dynamics simulations. E-HPC provides its single-node GPU-accelerated version.
CUDA-Toolkit 9.0
NAMD-GPU
2.12
An engine to perform molecular dynamics simulations. E-HPC provides its multi-node GPU-accelerated version.
OpenMPI 3.0.0
CUDA-Toolkit 9.0
OpenFOAM-OpenMPI
5.0
An engine to perform CFD simulations. E-HPC provides its multi-node parallel version.
OpenMPI 1.10.7
OVITO
2.9.0
A scientific visualization and analysis software for atomistic and particle simulation data.
None
ParaView
4.3.1
A multi-platform data analysis and visualization application. The data exploration can be done interactively in 3D.
None
Relion-OpenMPI
2.0.3
A software package that employs an empirical Bayesian approach for single-particle electron cryo-microscopy (cryo-EM) structure determination. E-HPC provides its multi-node parallel version.
OpenMPI 1.10.7
Relion-GPU
2.0.3
A software package that employs an empirical Bayesian approach for single-particle electron cryo-microscopy (cryo-EM) structure determination. E-HPC provides its multi-node GPU-accelerated version.
OpenMPI 3.0.0
Semtex
8.2
A CFD solver. E-HPC provides its multi-node parallel version.
OpenMPI 1.10.7
TensorFlow
1.7.0-cp27-pypi
An open source software library for numerical computation using data flow graphs.
None
TensorFlow-GPU
1.7.0-cp27-pypi
An open source software library for numerical computation using data flow graphs. E-HPC provides its GPU-accelerated version.
None
VMD
1.9.3
A molecular modelling and visualization computer program.
None
WRF-MPICH
3.8.1
A numerical weather prediction system designed to serve both atmospheric research and operational forecasting needs. E-HPC provides its multi-node parallel version.
MPICH 3.2
WRF-OpenMPI
3.8.1
A numerical weather prediction system designed to serve both atmospheric research and operational forecasting needs. E-HPC provides its multi-node parallel version.
OpenMPI 1.10.7
Performance testing software
Software
Supported versions
Description
Required dependencies
LINPACK
2018
A measure of floating-point computing power.
Intel-MPI 2018
STREAM
2018
A measure of memory bandwidth.
None
Intel-MPI-Benchmarks
2019
A measure of MPI performance.
Intel-MPI 2018
OSU-Micro-Benchmarks
5.4.4
A measure of MPI performance.
Intel-MPI 2018
Iperf
2.0.12
A measure of network bandwidth.
None
FIO
3.1
A measure of disk I/O performance.
None
Runtime libraries
MPI libraries
GPU-accelerated libraries
Intel performance libraries
Intel-MPI
OpenMPI
MPICH
MVAPICH
CUDA-Toolkit
cuDNN
Intel-ICC-RUNTIME
Intel-IFORT-RUNTIME
Intel-MKL
Intel-DAAL
Intel-IPPIntel-TBB