HPC/Applications: Difference between revisions

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__NOTOC__
{{Catalog Header Modules}}
{{Catalog Header Modules}}
<!--
<!--
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{{Catalog Index Footer Modules}}
{{Catalog Index Footer Modules}}
-->
-->
= Local documentation =
Documentation about local installation and usage is available for some applications and development packages.


= Modules =
You can also locate those pages by using the "Search CNM Wiki" box near the top of the current page.
{{Catalog Modules}}


== Applications ==
== Applications ==
<div style="column-count:3">
<div style="column-count:2">
* [[HPC/Applications/vasp                  | VASP]]
* [[HPC/Applications/lammps                | LAMMPS]]
* [[HPC/Applications/g09                    | Gaussian]]
* [[HPC/Applications/q-chem                | Q-Chem]]
* [[HPC/Applications/quantum-espresso      | Quantum-ESPRESSO]]
* [[HPC/Applications/cp2k                  | CP2K]]
* [[HPC/Applications/nwchem                | NW-Chem]]
* [[HPC/Applications/namd                  | NAMD]]
* [[HPC/Applications/atk                    | ATK]]
* [[HPC/Applications/jmol                  | JMol]]
* [[HPC/Applications/meep                  | MEEP]]
* [[HPC/Applications/comsol                | COMSOL]]
* [[HPC/Applications/lumerical              | Lumerical]]
</div>
 
== Development tools ==
<div style="column-count:2">
* [[HPC/Applications/matlab                | MATLAB]]
* [[HPC/Applications/python                | Python]]
* [[HPC/Applications/cuda                  | CUDA]]
* [[HPC/Applications/fftw3                  | FFTW3]]
* [[HPC/Applications/impi                  | Intel MPI]]
* [[HPC/Applications/openmpi                | OpenMPI]]
* [[HPC/Applications/mkl                    | Intel MKL]]
</div>
 
= Module Overview =
<!-- {{Catalog Modules}} -->
The module catalog with ''abbreviated version numbers'' is given below.
 
You can access this catalog on ''Carbon'' itself using the following commands to
show all available modules,
one-line summaries,
and longer descriptions (usually with copyrights and links),
respectively:
 
module avail [''name'']
module whatis [''name'']
module help ''name''
 
* To use these modules, you must specifically "load" them, possibly down to a specific version, see [[HPC/Module Setup | '''Module setup instructions''']].
<!-- * An exception are a handful of basic modules that are pre-loaded when you log in. -->
* See also the man page for the module command (<code>man module</code>).
 
== Applications ==
<div style="column-count:2">
<pre>
<pre>
abinit/7/openmpi-1.4
abinit/7
abinit/8.6/impi
abinit/8.6
amber/12/openmpi-1.4
amber/12
ambertools/12/openmpi-1.4
ambertools/12
ase/3.9/3.9.1-1
ase/3.9/3.9.1-1
atk/12/12.8.2-1
atk/12
atk/2015/2015.1-1
atk/2015
atk/2016/2016.4-1
atk/2016
atk/2017/2017.2-1
atk/2017
atlas/3/intel
atlas/3/intel
atomeye/kermode/kermode-2010-1
atomeye/kermode
 
beef/0/0.1.2-1
beef/0/0.1.2-1
boost/1/gcc
boost/1/gcc
chargemol/2014/intel
 
chargemol/2015/intel
chargemol/2014
charm/6/openmpi-1.4
chargemol/2015
comsol/4/4.1-1
charm/6
comsol/4/4.2-1
comsol/4
comsol/4/4.2a-1
comsol/5
comsol/4/4.3-1
comsol/6
comsol/4/4.3a-1
comsol/4/4.3b-1
comsol/4/4.3b-2
comsol/4/4.4-1
comsol/4/4.4-2
comsol/5/5.0-1
comsol/5/5.1-1
comsol/5/5.2-1
comsol/5/5.2a-1
comsol/5/5.3-1
comsol/5/5.4-1
comsol/5/5.4.0.388-1
comsol/5/5.5.0.359-1
comsol/5/5.6.0.0-1
comsol/6/(default)
comsol/6/6.0-1
comsol/6/6.1-1
cp2k/2/openmpi-1.4
cp2k/2/openmpi-1.4
cp2k/5.1/impi
cp2k/5.1/impi
dacapo/2/openmpi-1.4
dacapo/2/openmpi-1.4
ddscat/7/intel
ddscat/7/intel
epics/3/gcc
epics/3/gcc
feff/9.6/impi
feff/9.6/impi
fftw3/3.3/impi-5
fftw3/3.3/impi
fftw3/3.3/impi
fftw3/3.3/intel-19
fftw3/3.3/intel
fftw3/3.3/intel
fftw3/3.3/openmpi-1.10
fftw3/3.3/openmpi-1.4
fftw3/3.3/openmpi
fftw3/3.3/openmpi
fox/4/intel
fox/4/intel
garffield/1/openmpi-1.4
garffield/1/openmpi-1.4
gaussian/09/09.D.01.x86_64-3
gaussian/09
gaussian/16/16-A.03-1
gaussian/16
gaussian/16/16-A.03-2
gaussview/5
gaussian/16/16-B.01-1
gaussview/6
gaussian/16/16-C.01-1
gnuplot/4.6
gaussview/5/5.0.9-1
gnuplot/5.0
gaussview/6/6.0.16-1
gnuplot/5.2
gnuplot/4.6/4.6.6-1
gnuplot/5.4
gnuplot/5.0/5.0.6-1
GotoBLAS/1
gnuplot/5.2/5.2.rc1-1
gpaw-setups/0
gold/2/(default)
gpaw/0
gold/2/2.2.0.5-6-EL6
gsl/1
gold/2/2.2.0.5-7
 
gold/2/2.2.0.5-7a
h5utils/1
GotoBLAS/1/gcc
harminv/1
GotoBLAS/1/intel
gpaw-setups/0/0.8.7929
gpaw/0/openmpi-1.4
gsl/1/1.16-1
h5utils/1/gcc
harminv/1/intel
hdf5/1.10/intel-19
hdf5/1.10/intel-19
hdf5/1.10/nvhpc-22.5
hdf5/1.10/nvhpc-22.5
hdf5/1/intel
hdf5/1/openmpi-1.4
hoomd/0/gcc
hoomd/0/gcc
hydra/3/gcc
hydra/3/gcc
idl/8/8.2.2-1
 
jdftx/0/gcc-4.9
idl/8
jmol/13/13.2.8-1
 
lammps/2012/openmpi-1.4
jdftx/0
lammps/2015/impi
jmol/13
lammps/2015/openmpi-1.10
 
lammps/2015/openmpi-1.4
lammps/2012
lammps/2020/impi
lammps/2015
layout-beamer/3/3.3.0beta2_64
lammps/2020
libctl/3.2/intel-17
lammps/2023-11-21-gpu
libctl/3/intel
lammps/2023-11-21
libgd/2/intel-18
 
libint/1/intel
layout-beamer/3
libint2/2.0/intel
libctl/3.2
libmatheval/1/gcc
libctl/3
libvdwxc/0/impi
libgd/2
libvdwxc/0/intel-18
libint/1
libvdwxc/0/intel-19
libint2/2.0
libvdwxc/0/intel
libmatheval/1
libxc/1/intel
libvdwxc/0
libxc/2/gcc-4.9
libxc/1
libxc/2/intel-15
libxc/2
libxc/2/intel-16
libxc/4
libxc/2/intel-18
 
libxc/4/intel-18
lumerical-DEVICE/6
lumerical/2021/2021-R1-1(default)
lumerical-DEVICE/7
lumerical/2021/2021-R2-1
lumerical-FDTD/8
lumerical/2021/2021-R2-ansyslm-1
lumerical-INTERCONNECT/7
lumerical/2022/2022-R1.4-1
lumerical-INTERCONNECT/8
lumerical/2022/2022-R2-2(default)
lumerical-MODE/7
lumerical/2022/2022-R2.1-1
lumerical/2019b
mathematica/10/10.1.0-1
lumerical/2020
mathematica/11/11.3.0-1
lumerical/2020a
mathematica/12/12.0.0-1
lumerical/2021
mathematica/12/12.1.1-1
lumerical/2022
mathematica/12/12.2.0-1
lumerical/2023
mathematica/13/13.0-1
lumerical/2024
matlab/R2013a/R2013a-5
lumerical/7
matlab/R2013a/R2013a-8
lumerical/8
matlab/R2019b/R2019b-1
 
meep/1/intel
mathematica/10
meep/1/openmpi-1.4
mathematica/11
mesa-gl/6/6.5.2-1
mathematica/12
mesa-gl/7/7.2-1
mathematica/13
mesa-gl/18/18-1 <aL>
matlab/R2013a
molpro/2009/openmpi-1.4
matlab/R2019b
molpro/2012/2012.1.29-4
meep/1
molpro/2012/2012.1.29-6
mesa-gl/18
molpro/2012/2012.1.29-7
mesa-gl/6
molpro/2012/2012.1.29-8
mesa-gl/7
mpb/1/1.5-4
moab/6
mpich/3/gcc
molpro/2009
mumax3/3.10beta/3.10beta-1(default)
molpro/2012
mumax3/3.10beta/3.10beta-2
mpb/1
mumax3/3.9/3.9.3-1
mumax3/3.10beta
namd/2/multicore-CUDA
mumax3/3.9
namd/2/multicore
 
namd/2/openmpi-1.4
namd/2
namd/2/TCP
netcdf/3
namd/2/verbs-smp-CUDA
nlopt/2
namd/2/verbs-smp
numpy/1
namd/2/verbs
nwchem/6
netcdf/3/gcc
 
netcdf/3/intel
octave/4.0
nlopt/2/gcc
octopus/4
numpy/1/intel
octopus/9
nwchem/6/openmpi-1.4
octopus/10.1
octave/4.0/4.0.3-1
 
octopus/10.1/impi
packmol/13
octopus/10.1/intel
periodic_NBO/2012
octopus/4/intel-18
phonopy/1.10
octopus/4/openmpi-1.4
povray/3
octopus/9/intel-19
pwgui/4
packmol/13/intel
 
periodic_NBO/2012/intel
q-chem/4.1
perl/5/5.24.1-2
q-chem/5
phonopy/1.10/1.10.8-1
q-chem/6
phonopy/1.10/1.10.8-2
quantum-espresso/4
povray/3/gcc
quantum-espresso/5.4
pwgui/4/4.2-1
quantum-espresso/7.3
q-chem/4.1/4.1.0.1-1
quip/0.9.14
q-chem/5/(default)
 
q-chem/5/5.1.2-1
rasmol/2.6
q-chem/5/5.2.1-1
rasmol/2.7
q-chem/5/5.3-3
readline/6
q-chem/5/5.3.1-1
rings/1.2
q-chem/6/6.0-1
rings/1.3
quantum-espresso/4/openmpi-1.4
rings/1
quantum-espresso/5.4/openmpi-1.10
 
rasmol/2.6/2.6.4-foc-1
ScientificPython/2
rasmol/2.7/2.7.5-1
scipy/0
readline/6/6.2-1
siesta/3
rings/1.2/intel
siesta/4.0
rings/1.2/openmpi-1.4
siesta/4.1-b2
rings/1.3/intel
siesta/4.1
rings/1/intel
slurm/19.05
rings/1/openmpi-1.4
sparta/2020-07-06
ScientificPython/2/intel
spglib/1
scipy/0/openmpi-1.4
stress-ng/0
siesta/3/openmpi-1.4
stress/1
siesta/4.0/impi-5
 
siesta/4.1-b2/impi-5
vasp-vtst/4
siesta/4.1-b2/impi
vasp-vtstscripts/2012
siesta/4.1/impi-5
vasp-vtstscripts/926
sparta/2020-07-06/impi
vasp/4.6
spglib/1/gcc
vasp5/5.3-scan
vasp-vtst/4/openmpi-1.4
vasp5/5.3
vasp-vtstscripts/2012/2012-11-11-1
vasp5/5.4-z2pack
vasp-vtstscripts/926/926-1
vasp5/5.4
vasp/4.6/openmpi-1.4
vasp6/6.3
vasp5/5.3-scan/impi-5
vesta/3
vasp5/5.3-scan/openmpi-1.10
vmd/1
vasp5/5.3/impi-5
voro++/0
vasp5/5.3/openmpi-1.10
vtk/5
vasp5/5.3/openmpi-1.4
 
vasp5/5.4-z2pack/impi-5
wannier90/1-z2pack
vasp5/5.4-z2pack/openmpi-1.10
wannier90/1
vasp5/5.4/(default)
wannier90/2
vasp5/5.4/impi-2019
wannier90/3
vasp5/5.4/impi-5
wien2k/09
vasp5/5.4/openmpi-1.10
wien2k/14.2
vasp6/6.3/impi
 
vasp6/6.3/nvhpc
vesta/3/3.2.1-1
vmd/1/1.9.1-2
voro++/0/intel
vtk/5/intel
wannier90/1-z2pack/1.2-z2pack-1
wannier90/1/1.2-1
wannier90/1/1.2-2
wannier90/2/impi-5
wannier90/2/openmpi-1.10
wannier90/3/impi
wannier90/3/intel
wannier90/3/nvhpc-parallel
wannier90/3/nvhpc
wien2k/09/intel
wien2k/14.2/impi-5
xcrysden/1/1.5.21-1
xcrysden/1/1.5.21-1
</pre>
</pre>
Line 250: Line 256:


== Development tools ==
== Development tools ==
<div style="column-count:3">
<div style="column-count:2">
<pre>
<pre>
cmake/3.18
cuda/9
cuda/10
cuda/11
gcc/4.4
gcc/4.9
gcc/6.4
gcc/7.3
gcc/8.2
gcc/8.5
gcc/11.1
glibc/2.23
impi/4
impi/4
impi/5
impi/5
Line 257: Line 279:
impi/2018
impi/2018
impi/2019
impi/2019
impi/2021
 
intel/11
intel/11
intel/12
intel/12
Line 269: Line 291:
intel/2021
intel/2021


gcc/4.4/4.4.7
java/1.7/1.7.0_25-fcs
gcc/4.9/4.9.3-1
 
gcc/6.4/6.4.0-1
mpich/3
gcc/7.3/7.3.0-1
gcc/8.2/8.2.0-1
gcc/8.5/(default)
gcc/8.5/8.5.0-1
gcc/11.1/11.1.0-1
glibc/2.23/2.23-1


nvhpc-byo-compiler/22.5
nvhpc-byo-compiler/22.5
Line 288: Line 304:
openmpi/1.10
openmpi/1.10


java/1.7/1.7.0_25-fcs
perl/5/5.24.1-2


python-anaconda/2.7/(default)
python-anaconda/2.7/4
python-anaconda/2.7/4
python-anaconda/3.5/4
python-anaconda/3.5/4
python-centos/2.6/gcc-4.4
python-centos/2.6/gcc-4.4
python-centos/2.7/gcc-4.8
python-centos/2.7/gcc-4.8
python-env-anaconda/2.7/(default)
python-env-anaconda/2.7/4
python-env-anaconda/2.7/4
python-env-anaconda/3.5/4
python-env-anaconda/3.5/4
python-env-intel/2.7/(default)
python-env-intel/2.7/2017
python-env-intel/2.7/2017
python-env-intel/2.7/2018
python-env-intel/2.7/2018
python-env-intel/3.5/2017
python-env-intel/3.5/2017
python-env-intel/3.6/2018
python-env-intel/3.6/2018
python-intel/2.7/(default)
python-intel/2.7/2015
python-intel/2.7/2015
python-intel/2.7/2017
python-intel/2.7/2017
Line 310: Line 322:
python-intel/3.5/2017
python-intel/3.5/2017
python-intel/3.6/2018
python-intel/3.6/2018
python/2.7/(default)
python/2.7/gcc-4.1
python/2.7/gcc-4.1
python/2.7/gcc-4.4
python/2.7/gcc-4.4
python/3.5/gcc-4.4
python/3.5/gcc-4.4
</pre>
</pre>
</div>
</div>

Latest revision as of 15:55, October 17, 2024

This is the catalog for HPC applications on Carbon. Applications are often referred to as modules because they are managed using the Environment Modules package.


Local documentation

Documentation about local installation and usage is available for some applications and development packages.

You can also locate those pages by using the "Search CNM Wiki" box near the top of the current page.

Applications

Development tools

Module Overview

The module catalog with abbreviated version numbers is given below.

You can access this catalog on Carbon itself using the following commands to show all available modules, one-line summaries, and longer descriptions (usually with copyrights and links), respectively: 

module avail [name]
module whatis [name]
module help name
  • To use these modules, you must specifically "load" them, possibly down to a specific version, see Module setup instructions.
  • See also the man page for the module command (man module).

Applications

abinit/7
abinit/8.6
amber/12
ambertools/12
ase/3.9/3.9.1-1
atk/12
atk/2015
atk/2016
atk/2017
atlas/3/intel
atomeye/kermode

beef/0/0.1.2-1
boost/1/gcc

chargemol/2014
chargemol/2015
charm/6
comsol/4
comsol/5
comsol/6
cp2k/2/openmpi-1.4
cp2k/5.1/impi

dacapo/2/openmpi-1.4
ddscat/7/intel

epics/3/gcc

feff/9.6/impi
fftw3/3.3/impi
fftw3/3.3/intel
fftw3/3.3/openmpi
fox/4/intel

garffield/1/openmpi-1.4
gaussian/09
gaussian/16
gaussview/5
gaussview/6
gnuplot/4.6
gnuplot/5.0
gnuplot/5.2
gnuplot/5.4
GotoBLAS/1
gpaw-setups/0
gpaw/0
gsl/1

h5utils/1
harminv/1
hdf5/1.10/intel-19
hdf5/1.10/nvhpc-22.5
hoomd/0/gcc
hydra/3/gcc

idl/8

jdftx/0
jmol/13

lammps/2012
lammps/2015
lammps/2020
lammps/2023-11-21-gpu
lammps/2023-11-21

layout-beamer/3
libctl/3.2
libctl/3
libgd/2
libint/1
libint2/2.0
libmatheval/1
libvdwxc/0
libxc/1
libxc/2
libxc/4

lumerical-DEVICE/6
lumerical-DEVICE/7
lumerical-FDTD/8
lumerical-INTERCONNECT/7
lumerical-INTERCONNECT/8
lumerical-MODE/7
lumerical/2019b
lumerical/2020
lumerical/2020a
lumerical/2021
lumerical/2022
lumerical/2023
lumerical/2024
lumerical/7
lumerical/8

mathematica/10
mathematica/11
mathematica/12
mathematica/13
matlab/R2013a
matlab/R2019b
meep/1
mesa-gl/18
mesa-gl/6
mesa-gl/7
moab/6
molpro/2009
molpro/2012
mpb/1
mumax3/3.10beta
mumax3/3.9

namd/2
netcdf/3
nlopt/2
numpy/1
nwchem/6

octave/4.0
octopus/4
octopus/9
octopus/10.1

packmol/13
periodic_NBO/2012
phonopy/1.10
povray/3
pwgui/4

q-chem/4.1
q-chem/5
q-chem/6
quantum-espresso/4
quantum-espresso/5.4
quantum-espresso/7.3
quip/0.9.14

rasmol/2.6
rasmol/2.7
readline/6
rings/1.2
rings/1.3
rings/1

ScientificPython/2
scipy/0
siesta/3
siesta/4.0
siesta/4.1-b2
siesta/4.1
slurm/19.05
sparta/2020-07-06
spglib/1
stress-ng/0
stress/1

vasp-vtst/4
vasp-vtstscripts/2012
vasp-vtstscripts/926
vasp/4.6
vasp5/5.3-scan
vasp5/5.3
vasp5/5.4-z2pack
vasp5/5.4
vasp6/6.3
vesta/3
vmd/1
voro++/0
vtk/5

wannier90/1-z2pack
wannier90/1
wannier90/2
wannier90/3
wien2k/09
wien2k/14.2

xcrysden/1/1.5.21-1

Development tools

cmake/3.18

cuda/9
cuda/10
cuda/11

gcc/4.4
gcc/4.9
gcc/6.4
gcc/7.3
gcc/8.2
gcc/8.5
gcc/11.1

glibc/2.23

impi/4
impi/5
impi/2017
impi/2018
impi/2019

intel/11
intel/12
intel/13
intel/14
intel/15
intel/16
intel/17
intel/18
intel/19
intel/2021

java/1.7/1.7.0_25-fcs

mpich/3

nvhpc-byo-compiler/22.5
nvhpc-nompi/22.5
nvhpc/22.5

openmpi/1.4
openmpi/1.6
openmpi/1.8
openmpi/1.10

perl/5/5.24.1-2

python-anaconda/2.7/4
python-anaconda/3.5/4
python-centos/2.6/gcc-4.4
python-centos/2.7/gcc-4.8
python-env-anaconda/2.7/4
python-env-anaconda/3.5/4
python-env-intel/2.7/2017
python-env-intel/2.7/2018
python-env-intel/3.5/2017
python-env-intel/3.6/2018
python-intel/2.7/2015
python-intel/2.7/2017
python-intel/2.7/2018
python-intel/3.5/2015
python-intel/3.5/2017
python-intel/3.6/2018
python/2.7/gcc-4.1
python/2.7/gcc-4.4
python/3.5/gcc-4.4
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