Modules for Mist

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MistEnv/2021a

Module Version(s) Documentation Description
anaconda3 2021.05 Python
Anaconda is a free and open-source distribution of the Python and R programming languages
arm-forge 21.0.2
Arm Forge is the complete toolsuite for software development - with everything needed to debug, profile, optimize, edit and build C, C++ and Fortran applications on Linux for high performance - from single threads through to complex parallel HPC codes with MPI, OpenMP, threads or CUDA.
arrow 4.0.1
Apache Arrow is a cross-language development platform for in-memory data.
autoconf 2.71(E)
automake 1.16.3(E)
autotools 2021b
GNU autoconf, automake, and libtool
boost 1.76.0
Boost provides free peer-reviewed portable C++ source libraries, emphasizing libraries that work well with the C++ Standard Library
cmake 3.19.8
A cross-platform, open-source build system
cp2k 8.2
CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.
cuda 10.2.2  11.0.3
CUDA is a parallel computing platform and programming model invented by NVIDIA
cudnn 7.6.5.32  8.0.5
NVIDIA cuDNN is a GPU-accelerated library of primitives for deep neural networks
ddt 21.0.2(E) Parallel Debugging with DDT
dejagnu 1.6.2
DejaGnu is a framework for testing other programs
expect 5.45.4
Expect is a tool for automating interactive applications such as telnet, ftp, passwd, fsck, rlogin, tip, etc.
fftw 3.3.9
FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
flex 2.6.4
Flex is a tool for generating scanners.
gcc 8.5.0  9.4.0  10.3.0 Mist
The GNU Compiler Collection for C, C++, and Fortran
gdb 10.2 Performance And Debugging Tools: Niagara
GDB, the GNU Project debugger, allows you to see what is going on 'inside' another program while it executes -- or what another program was doing at the moment it crashed.
gmp 6.2.1
GMP is a free library for arbitrary precision arithmetic, operating on signed integers, rational numbers, and floating point numbers.
gromacs 2019.6  2020.6  2021.2 GROMACS
GROMACS (GROningen MAchine for Chemical Simulations) is a molecular dynamics package primarily designed for simulations of proteins, lipids and nucleic acids
gsl 2.7
The GNU Scientific Library (GSL) is a numerical library for C and C++
hdf5 1.10.7 HDF5
HDF5 is a data model, library, and file format for storing and managing data
ibm-java 11.0.11
Binary distribution of the IBM Java Software Development Kit for POWER
java 11.0.11(E)
libint-cp2k 2.6
Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory.
libtool 2.4.6(E)
libxc 4.0.5  5.1.5
Libxc is a library of exchange-correlation functionals for density-functional theory. The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals.
namd 2.13  2.14 NAMD
NAMDis a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.
nccl 2.5.6  2.9.9
Optimized primitives for collective multi-GPU communication.
netcdf 4.7.4+hdf5-1.10.7
NetCDF (network Common Data Form) is a set of software libraries and machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data
nvhpc 21.3
The NVIDIA HPC SDK is a comprehensive suite of compilers, libraries and tools essential to maximizing developer productivity and the performance and portability of HPC applications
openblas 0.3.15
OpenBLAS: An optimized BLAS library
openjdk 11.0.11
The free and opensource java implementation
openmpi 4.0.5+ucx-1.10.0 4.0.5+ucx-1.10.1 4.0.5 4.1.1+ucx-1.10.0 4.1.1+ucx-1.10.1 Mist
An open source Message Passing Interface implementation
python 3.8(E) Python
rust 1.47.0
Rust is a systems programming language that runs blazingly fast, prevents segfaults, and guarantees thread safety
scalapack 2.1.0
The ScaLAPACK (or Scalable LAPACK) library includes a subset of LAPACK routines redesigned for distributed memory MIMD parallel computers.
scons 3.1.2
SCons is a software construction tool
sox 14.4.2
spectrum-mpi 10.4.0
IBM MPI implementation from Spectrum MPI.
sqlite 3.35.5
SQLite3 is an SQL database engine in a C library
subversion 1.10.7+sqlite-3.35.5
swig 4.0.2+anaconda3-2021.05
SWIG is a software development tool that connects programs written in C and C++ with a variety of high-level programming languages.
texinfo 6.7
Texinfo is the official documentation format of the GNU project
ucx 1.10.0  1.10.1
communication library implementing high-performance messaging for MPI/PGAS frameworks
ucx 1.10.0  1.10.1
communication library implementing high-performance messaging for MPI/PGAS frameworks
valgrind 3.17.0 Introduction To Performance
An instrumentation framework for building dynamic analysis
xl 16.1.1.10
IBM XL C/C++/Fortran is an advanced, high-performance compiler that can be used for developing complex, computationally intensive programs, including interlanguage calls with C and Fortran programs.

MistEnv/2020a

Module Version(s) Documentation Description
anaconda3 2019.10 Python
autotools 2019b
beagle-lib 3.1.2
boost 1.73.0
Boost provides free peer-reviewed portable C++ source libraries
cmake 3.16.3
cuda 10.1.243  10.2.89
cudnn 7.6.5.32
ddt 21.0.0 Parallel Debugging with DDT
DDT debugger and MAP profiler
eigen 3.3.9
Eigen is a C++ template library for linear algebra: matrices, vectors, numerical solvers, and related algorithms
essl 6.2
The IBM Engineering and Scientific Subroutine Library
fftw 3.3.8
gcc 7.5.0  8.3.0  8.4.0  9.3.0 Mist
The GNU Compiler Collection for C, C++, and Fortran
gdb 9.1 Performance And Debugging Tools: Niagara
The GNU Project Debugger
git 2.24.1
gnu-parallel 20191122  20200522 Running Serial Jobs on Niagara
GNU parallel is a shell tool for executing (usually serial) jobs in parallel
gnuplot 5.2.7
Portable interactive, function plotting utility
go 1.13
Go is an open source programming language that makes it easy to build simple, reliable, and efficient software
gromacs 2019.5  2019.6  2020.4  2021.1 GROMACS
gsl 2.5
The GNU Scientific Library (GSL) is a numerical library for C and C++
ibm-java 8.0.6.5
Java Platform, Standard Edition (Java SE) lets you develop and deploy Java applications on desktops and servers
julia 1.6.1
The Julia Language: A fresh approach to technical computing
namd 2.13 NAMD
nccl 2.5.6
ninja 1.9.0
Ninja is a small build system with a focus on speed
nvtop 1.0.0
openblas 0.3.7  0.3.9
openblas-threaded 0.3.9
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1
opencv 4.5.0
OpenCV (Open Source Computer Vision Library) is an open source computer vision and machine learning software library
openjpeg 2.3.1
openmpi 3.1.5  4.0.3 Mist
pgi 19.10
pgi-openmpi 3.1.3
pybind11 2.6.2
pybind11 is a lightweight header-only library that exposes C++ types in Python and vice versa, mainly to create Python bindings of existing C++ code
rarray 2.2.1
Library for runtime multi-dimensional arrays in C++
rust 1.41.0  1.43.0-nightly-2020-02-25  1.47.0
Rust is a systems programming language that runs blazingly fast, prevents segfaults, and guarantees thread safety
scons 3.0.5
SCons is a software construction tool
sox 14.4.2
spectrum-mpi 10.3.1
sqlite 3.23.0
SQLite: SQL Database Engine in a C Library
subversion 1.10.7
Subversion is an open source version control system
swig 4.0.1
ucx 1.8.0
unrar 6.0.6
Utility used to extract RAR file archives
valgrind 3.15.0 Introduction To Performance
Valgrind provides debugging and profiling tools
vim 8.2
Vim is a highly configurable text editor built to make creating and changing any kind of text very efficient. It is included as "vi" with most UNIX systems and with Apple OS X.
xl 16.1.1.3