5. Spack v0.17.0

5.1. Packages installed on the login nodes

Name

Version

License

Make check result

Compiler

Remarks

Last update

cmake

3.21.4

N/A

gcc@11.2.0

2021/12/16

gcc

11.2.0

N/A

gcc@8.4.1

2021/12/16

git-lfs

2.11.0

N/A

gcc@11.2.0

2022/9/27

gmt

6.2.0

N/A

gcc@11.2.0

2022/8/15

hdf5

1.10.7

N/A

gcc@11.2.0

2021/12/16

imagemagick

7.0.8-7

N/A

gcc@8.4.1

2022/1/31

llvm

12.0.1

N/A

gcc@8.4.1

2021/12/17

mercurial

5.8

N/A

gcc@11.2.0

2021/12/16

mesa

21.2.3

N/A

gcc@8.4.1

2021/12/17

ncview

2.1.8

N/A

gcc@11.2.0

2021/12/16

netcdf-c

4.8.1

N/A

gcc@11.2.0

2021/12/16

netcdf-fortran

4.5.3

N/A

gcc@11.2.0

2021/12/17

omni-compiler

1.3.3

N/A

gcc@8.4.1

2021/12/16

openjdk

11.0.12_7

N/A

gcc@11.2.0

2021/12/16

paraview

5.9.1

N/A

gcc@8.4.1

2021/12/17

py-pip

21.1.2

N/A

gcc@11.2.0

2021/12/16

python

3.8.12

N/A

gcc@11.2.0

2021/12/16

screen

4.8.0

N/A

gcc@11.2.0

2021/12/16

tmux

3.2a

N/A

gcc@11.2.0

2021/12/16

xterm

353

N/A

gcc@11.2.0

2021/12/16

5.2. Packages installed on the compute nodes

Name

Version

License

Make check result

Compiler

Remarks

Last update

abinit

8.10.2

N/A

fj@4.8.0

2022/4/20

adios2

2.7.1

N/A

fj@4.7.0

2021/12/16

alps

-

batchedblas

1.0

N/A

fj@4.8.0

2022/4/20

bcftools

1.12

N/A

fj@4.7.0

2021/12/16

bedtools2

2.30.0

N/A

fj@4.7.0

2021/12/16

biobambbam2

2.0.177

N/A

fj@4.7.0

2021/12/16

blitz

1.0.1

N/A

fj@4.7.0

2021/12/16

boost

1.77.0

N/A

fj@4.7.0

2021/12/16

bwa

0.7.17

N/A

fj@4.7.0

2022/1/31

cblas

2015-06-06

N/A

fj@4.7.0

2021/12/16

cmake

3.21.4

N/A

fj@4.7.0

2021/12/16

cp2k

7.1 / 9.1

N/A

fj@4.8.0

2022/7/4

dssp

3.1.4

N/A

fj@4.7.0

2021/12/16

eigenexa

2.6

N/A

fj@4.7.0

2021/10/20

fujitsu-fftw

1.1.0

N/A

fj@4.8.0

Optimized for A64FX / Based on FFTW 3.3.10

2022/4/20

fujitsu-frontistr

5.0

N/A

fj@4.8.0

Optimized for A64FX

2022/4/20

fujitsu-mpi

head

N/A

fj@4.7.0 / gcc@8.4.1 / gcc@11.2.0

2021/12/16

fujitsu-ssl2

head

N/A

fj@4.7.0

2021/12/16

gcc

11.2.0

N/A

gcc@8.4.1

2021/12/16

genesis

1.5.1

N/A

fj@4.7.0

2021/12/16

gmt

6.2.0

N/A

fj@4.8.0

2022/8/15

grads

2.2.1

N/A

fj@4.7.0

2021/12/16

gromacs

2021.4

N/A

fj@4.7.0

*1

2021/12/16

h5z-zfp

1.0.1

N/A

fj@4.8.0

2022/4/20

hdf5

1.10.7

N/A

fj@4.7.0

2021/12/16

htslib

1.12

N/A

fj@4.7.0

2021/12/16

improved-rdock

main

N/A

fj@4.8.0

julia

1.6.3

N/A

fj@4.7.0

2021/12/16

kokkos

3.4.01

N/A

fj@4.7.0

2021/12/16

lammps

20201029

N/A

fj@4.7.0

+user-omp / 64-bit integer *1

2021/12/16

lis

2.0.27

N/A

fj@4.7.0

2021/12/16

llvm

12.0.1

N/A

fj@4.7.0

2021/12/16

mapsplice2

2.2.1

N/A

fj@4.7.0

2021/12/16

mesa

21.2.3

N/A

fj@4.7.0

2021/12/16

metis

4.0.3 / 5.1.0

N/A

fj@4.7.0

2022/8/15

mpich-tofu

master

N/A

fj@4.7.0 / gcc@8.4.1

~mt (single thread) / +mt (multi thread)

2021/12/16

mptensor

0.3.0

N/A

fj@4.7.0

2021/12/16

n2p2

2.1.4

N/A

fj@4.7.0

OpenMP supported

2021/12/16

namd

-

N/A

-

*3

2022/4/20

netcdf-c

4.8.1

N/A

fj@4.7.0

2021/12/16

netcdf-cxx

4.2

N/A

fj@4.7.0

2021/12/16

netcdf-cxx4

4.3.1

N/A

fj@4.7.0

2021/12/16

netcdf-fortran

4.5.3

N/A

fj@4.7.0

2021/12/16

netlib-lapack

3.9.1

N/A

fj@4.7.0

2022/1/31

netlib-scalapack

2.1.0

N/A

fj@4.7.0

2021/12/16

nwchem

master (7.0.2)

N/A

fj@4.8.0

2022/8/15

octa

8.4

N/A

fj@4.8.0

2022/4/20

onednn

2.5.2

N/A

fj@4.8.0

2022/4/20

openblas

0.3.18

N/A

fj@4.7.0

2021/12/16

openfdtd

2.6.0

N/A

fj@4.8.0

Optimized for A64FX

2022/4/20

openfoam

2012 / 2106

N/A

fj@4.8.0

*1 *2

2022/8/15

openfoam-org

8

N/A

fj@4.8.0

*1 *2

2022/8/15

openjdk

11.0.12_7

N/A

fj@4.7.0

2021/12/16

openmx

3.8

N/A

fj@4.7.0

2022/1/31

parallel-netcdf

1.12.2

N/A

fj@4.7.0

2021/12/16

paraview

5.9.1

N/A

fj@4.7.0

2021/12/16

parmetis

4.0.3

N/A

fj@4.7.0

2021/12/16

petsc

3.16.1

N/A

fj@4.7.0

2021/12/27

pfapack

2014-09-17

N/A

fj@4.7.0

2021/12/16

picard

2.26.2

N/A

fj@4.7.0

2021/12/16

povray

3.7.0.8

N/A

fj@4.7.0

2021/12/16

process-in-process

-

py-ase

3.21.1

N/A

fj@4.7.0

2021/12/16

py-dask

2.16.0

N/A

fj@4.7.0

2021/12/16

py-h5py

3.4.0

N/A

fj@4.7.0

2021/12/16

py-horovod

0.23.0

N/A

fj@4.8.0

2022/4/20

py-jupyterhub

0.9.4

N/A

fj@4.7.0

2022/1/31

py-keras

2.4.3

N/A

fj@4.7.0

2021/12/16

py-matplotlib

3.4.3

N/A

fj@4.7.0

2022/1/31

py-mpi4py

3.1.2

N/A

fj@4.7.0

2021/12/16

py-netcdf4

1.5.3

N/A

fj@4.7.0

2021/12/16

py-numpy

1.21.3

N/A

fj@4.7.0

2021/12/16

py-pydmd

0.3

N/A

fj@4.7.0

2021/12/16

py-pygps

1.3.5

N/A

fj@4.7.0

2021/12/16

py-pymol

2.5.0

N/A

fj@4.8.0

2022/4/20

py-pysam

0.15.3

N/A

fj@4.7.0

2021/12/16

py-scikit-learn

1.0.1

N/A

fj@4.7.0

2021/12/16

py-scipy

1.6.1

N/A

fj@4.7.0

2021/12/16

py-seaborn

0.11.2

N/A

fj@4.7.0

2021/12/16

py-xarray

0.18.2

N/A

fj@4.7.0

2021/12/16

quantum-espresso

6.5 / 6.6 / 6.7 / 6.8

N/A

fj@4.7.0

*1

2021/12/16

r

4.1.1

N/A

fj@4.7.0

2021/12/16

raja

0.14.0

N/A

fj@4.7.0

2021/12/16

rdkit

2021_03_2

N/A

fj@4.7.0

2021/12/16

samtools

1.12

N/A

fj@4.7.0

2021/12/16

scale

5.4.3

N/A

fj@4.7.0

2021/12/16

screen

4.8.0

N/A

fj@4.7.0

2021/12/16

scsumma25d

1.0a

N/A

fj@4.8.0

2022/4/20

siesta

4.0.1

N/A

fj@4.8.0

2022/4/20

star

2.7.6a

N/A

fj@4.7.0

2021/12/16

suite-sparse

5.10.1

N/A

fj@4.7.0

2021/12/16

tmux

3.2a

N/A

fj@4.7.0

2021/12/16

wrf

3.9.1.1

N/A

fj@4.8.0

2022/4/20

xios

-

zpares

0.9.6a

N/A

fj@4.8.0

2022/4/20

*1 The following four applications are supported by Research Organization for Information Science and Technology (RIST).

  • Quantum ESPRESSO

  • LAMMPS

  • GROMACS

  • OpenFOAM

For more details on their usage, please refer to:

*2 The following warning message is generated at the configuration or the execution but it does not affect the behavior of the program.

==> Warning: Quotes in command arguments can confuse scripts like configure.
The following arguments may cause problems when executed:
source /dev/null &> /dev/null && python3 -c "import os, json; print(json.dumps(dict(os.environ)))"
Quotes aren't needed because spack doesn't use a shell.
Consider removing them

*3 User registration is needed to obtain the source code of NAMD. Please obtain it for yourself and install it into your own private instance of Spack in the following way.

$ tar xzf NAMD_2.14_Source.tar.gz
$ cd NAMD_2.14_Source
$ spack dev-build namd