Shaheen III#
Compilers#
System Build |
App |
Version |
Compiler |
|---|---|---|---|
ex109genoa |
python |
3.10.13 |
sles15sp4 |
Optimized Librarires#
System Build |
App |
Version |
Compiler |
|---|---|---|---|
ex109genoa |
mkl |
2024.0.0 |
sles15sp4 |
Computational Chemistry#
System Build |
App |
Version |
Compiler |
|---|---|---|---|
ex109genoa |
yambo |
5.0.4 |
intel19.0.5 |
ex109genoa |
espresso |
7.3 |
intel19.0.5 |
ex109genoa |
yambo |
5.2.1 |
intel19.0.5 |
ex109genoa |
z2pack |
2.2.0 |
precompiled |
ex109genoa |
wanniertools |
2.7.0 |
intel19.0.5 |
ex109genoa |
wham |
2.0.11 |
gcc12.2.0 |
ex109genoa |
vaspkit |
1.4.1 |
precompiled |
ex109genoa |
wien2k |
21.1 |
intel19.0.5 |
ex109genoa |
vmd |
1.9.4 |
precompiled |
ex109genoa |
wannier90 |
1.2 |
intel19.0.5 |
ex109genoa |
vesta |
3.4.3 |
precompiled |
ex109genoa |
wannier90 |
2.1.0 |
intel19.0.5 |
ex109genoa |
wannier90 |
3.1.0 |
intel19.0.5 |
ex109genoa |
wien2k |
23.2 |
intel19.0.5 |
ex109genoa |
virtualflow |
15.7 |
precompiled |
ex109genoa |
vasp |
6.4.2 |
intel19.0.5 |
ex109genoa |
wannierberri |
0.15.0 |
precompiled |
ex109genoa |
xcrysden |
1.5.60 |
precompiled |
ex109genoa |
wanniertools |
2.5.1 |
intel19.0.5 |
ex109genoa |
uspex |
10.5 |
intel19.0.5 |
ex109genoa |
vasp |
5.4.4.pl2 |
intel19.0.5 |
ex109genoa |
vasp |
5.4.4 |
intel19.0.5 |
ex109genoa |
vmd |
1.9.3 |
precompiled |
ex109genoa |
xcrysden |
1.6.2 |
precompiled |
ex109genoa |
vasputil |
6.1 |
precompiled |
ex109genoa |
xtb |
6.4.1 |
precompiled |
ex109genoa |
siesta |
psml204 |
intel19.0.5 |
ex109genoa |
smina |
20220112 |
gcc12.2.0 |
ex109genoa |
pyrx |
0.9.9 |
precompiled |
ex109genoa |
raspa2 |
2.0.3 |
gcc12.2.0 |
ex109genoa |
sod |
0.47 |
gcc12.2.0 |
ex109genoa |
periodic_nbo |
20191008 |
intel19.0.5 |
ex109genoa |
shengbte |
1.5.0 |
intel19.0.5 |
ex109genoa |
sod |
0.52 |
gcc12.2.0 |
ex109genoa |
sumo |
2.3.8 |
precompiled |
ex109genoa |
tbmodels |
1.4.3 |
precompiled |
ex109genoa |
tdep |
20231024 |
gcc12.2.0 |
ex109genoa |
quantumkite |
1.0 |
gcc12.2.0 |
ex109genoa |
thirdorder |
1.1.1 |
gcc12.2.0 |
ex109genoa |
towhee |
8.2.3 |
gcc12.2.0 |
ex109genoa |
turbomole |
7.1 |
precompiled |
ex109genoa |
siesta |
4.1.5 |
intel19.0.5 |
ex109genoa |
quantumkite |
1.1 |
gcc12.2.0 |
ex109genoa |
vampire |
6.0 |
gcc12.2.0 |
ex109genoa |
openbabel |
3.1.1 |
gcc12.2.0 |
ex109genoa |
openmolcas |
23.10 |
intel19.0.5 |
ex109genoa |
oommf |
2.1alpha0 |
gcc12.2.0 |
ex109genoa |
python |
3.10.13 |
|
ex109genoa |
packmol |
20.14.3 |
gcc12.2.0 |
ex109genoa |
moltemplate |
2.20.20 |
precompiled |
ex109genoa |
perturbo |
2.2.0 |
intel19.0.5 |
ex109genoa |
openmx |
3.9.9 |
intel19.0.5 |
ex109genoa |
orca |
5.0.4 |
precompiled |
ex109genoa |
ovito |
2.9.0 |
precompiled |
ex109genoa |
phono3py |
1.18.2 |
intel19.0.5 |
ex109genoa |
octopus |
13.0 |
intel19.0.5 |
ex109genoa |
p4vasp |
0.3.30 |
singularity |
ex109genoa |
phonopy |
2.21.0 |
precompiled |
ex109genoa |
polyrate |
17-C |
intel19.0.5 |
ex109genoa |
pacchem |
20200322 |
precompiled |
ex109genoa |
psi4 |
1.8.0 |
precompiled |
ex109genoa |
oommf |
2.0alpha3 |
gcc12.2.0 |
ex109genoa |
packmol |
18.169 |
gcc12.2.0 |
ex109genoa |
psi4 |
1.9 |
precompiled |
ex109genoa |
py4vasp |
0.7.4 |
precompiled |
ex109genoa |
pyprocar |
6.1.7 |
precompiled |
ex109genoa |
libxc |
6.2.2 |
intel19.0.5 |
ex109genoa |
mohid |
19.10 |
intel19.0.5 |
ex109genoa |
mopac |
22.1.0 |
intel19.0.5 |
ex109genoa |
mrcc |
2020-02-22 |
intel19.0.5 |
ex109genoa |
mohid |
23.10 |
intel19.0.5 |
ex109genoa |
materstudio |
2023 |
precompiled |
ex109genoa |
mrcc |
2023-08-28 |
intel19.0.5 |
ex109genoa |
multiwfn |
3.6 |
intel19.0.5 |
ex109genoa |
molden |
6.9 |
precompiled |
ex109genoa |
multiwfn |
3.8dev |
intel19.0.5 |
ex109genoa |
lammps |
6Aug2023 |
gcc12.2.0 |
ex109genoa |
libxc |
4.2.3 |
intel19.0.5 |
ex109genoa |
libxc |
4.3.4 |
intel19.0.5 |
ex109genoa |
libxc |
5.1.7 |
intel19.0.5 |
ex109genoa |
libxc |
5.2.3 |
intel19.0.5 |
ex109genoa |
milo |
1.0.3 |
precompiled |
ex109genoa |
nbo6 |
6.0 |
intel19.0.5 |
ex109genoa |
nwchem |
6.8.1 |
intel19.0.5 |
ex109genoa |
lobster |
5.0.0 |
precompiled |
ex109genoa |
molden |
7.2.1 |
precompiled |
ex109genoa |
moleculargsm |
20240115 |
intel19.0.5 |
ex109genoa |
molpro |
2012.1p16 |
gcc12.2.0 |
ex109genoa |
nwchem |
7.2.2 |
intel19.0.5 |
ex109genoa |
octopus |
11.3 |
intel19.0.5 |
ex109genoa |
gollum2 |
2.0 |
precompiled |
ex109genoa |
gpaw |
24.1.0 |
intel19.0.5 |
ex109genoa |
jdftx |
1.7.0 |
gcc12.2.0 |
ex109genoa |
gromacs |
2023.1 |
gcc12.2.0 |
ex109genoa |
lev00 |
4.01 |
gcc12.2.0 |
ex109genoa |
molgw |
3.2 |
intel19.0.5 |
ex109genoa |
fourphonon |
1.1 |
intel19.0.5 |
ex109genoa |
gaussian09 |
d.01 |
precompiled |
ex109genoa |
gulp |
6.2 |
gcc12.2.0 |
ex109genoa |
jmol |
14.31.44 |
precompiled |
ex109genoa |
koopmans |
1.0.1 |
intel19.0.5 |
ex109genoa |
music |
4.0 |
intel19.0.5 |
ex109genoa |
gamess |
30Sept2023R2 |
intel19.0.5 |
ex109genoa |
ifermi |
0.3.3 |
precompiled |
ex109genoa |
kwant |
1.4.3 |
precompiled |
ex109genoa |
fermisurfer |
2.4.0 |
gcc12.2.0 |
ex109genoa |
fhiaims |
210716_3 |
intel19.0.5 |
ex109genoa |
fourphonon |
20211001 |
intel19.0.5 |
ex109genoa |
gaussian16 |
c.02 |
precompiled |
ex109genoa |
namd |
2.14 |
gcc12.2.0 |
ex109genoa |
fhiaims |
221103 |
intel19.0.5 |
ex109genoa |
gamess |
30Sept2022R2 |
intel19.0.5 |
ex109genoa |
gpaw |
22.1.0 |
intel19.0.5 |
ex109genoa |
gulp |
6.0 |
gcc12.2.0 |
ex109genoa |
abinit |
9.10.3 |
intel19.0.5 |
ex109genoa |
abinit |
9.6.2 |
intel19.0.5 |
ex109genoa |
adf |
2019.301 |
precompiled |
ex109genoa |
airss |
0.9.4 |
gcc12.2.0 |
ex109genoa |
alamode |
1.3.0 |
intel19.0.5 |
ex109genoa |
alamode |
1.4.2 |
intel19.0.5 |
ex109genoa |
almabte |
1.3.2 |
gcc12.2.0 |
ex109genoa |
amber |
14 |
intel19.0.5 |
ex109genoa |
amber |
18 |
intel19.0.5 |
ex109genoa |
amber |
23 |
intel19.0.5 |
ex109genoa |
ams |
2023.103 |
precompiled |
ex109genoa |
amset |
0.4.18_parallel |
precompiled |
ex109genoa |
amset |
0.4.18 |
precompiled |
ex109genoa |
amset |
0.4.20 |
precompiled |
ex109genoa |
ase |
3.19.0 |
precompiled |
ex109genoa |
ase |
3.22.1 |
precompiled |
ex109genoa |
atk |
2019.03sp1 |
precompiled |
ex109genoa |
atompaw |
4.2.0.3 |
intel19.0.5 |
ex109genoa |
autodockvina |
1.2.3 |
precompiled |
ex109genoa |
bader |
1.04 |
intel19.0.5 |
ex109genoa |
bader |
1.05 |
intel19.0.5 |
ex109genoa |
bands4vasp |
0.4 |
gcc12.2.0 |
ex109genoa |
berkeleygw |
2.1 |
intel19.0.5 |
ex109genoa |
berkeleygw |
3.1.0 |
intel19.0.5 |
ex109genoa |
boltztrap2 |
24.1.1 |
gcc12.2.0 |
ex109genoa |
boltztrap |
1.2.5 |
intel19.0.5 |
ex109genoa |
castep |
21.11 |
intel19.0.5 |
ex109genoa |
chemshell |
21.0.2 |
intel19.0.5 |
ex109genoa |
chemshell |
23.0.1 |
intel19.0.5 |
ex109genoa |
chimera |
1.16 |
precompiled |
ex109genoa |
cif2cell |
1.2.10 |
precompiled |
ex109genoa |
columbus |
7.2.2 |
intel19.0.5 |
ex109genoa |
columbus |
7.2 |
intel19.0.5 |
ex109genoa |
cp2k |
2023.2 |
gcc12.2.0 |
ex109genoa |
critic2 |
1.1dev |
gcc12.2.0 |
ex109genoa |
critic2 |
1.1dev |
intel19.0.5 |
ex109genoa |
critic2 |
1.1stable |
gcc12.2.0 |
ex109genoa |
critic2 |
1.1stable |
intel19.0.5 |
ex109genoa |
crystal14 |
1.0.3 |
intel19.0.5 |
ex109genoa |
cuby4 |
4 |
intel19.0.5 |
ex109genoa |
dftbplus |
21.2 |
intel19.0.5 |
ex109genoa |
dftd4 |
2.5.0 |
precompiled |
ex109genoa |
dlpoly |
4.09 |
intel19.0.5 |
ex109genoa |
dlpoly |
5.1.0 |
gcc12.2.0 |
ex109genoa |
dssp |
2.3.0 |
gcc12.2.0 |
ex109genoa |
eddp |
0.2 |
gcc12.2.0 |
ex109genoa |
edmftf |
Apr2021 |
intel19.0.5 |
ex109genoa |
edmftf |
Jan2019 |
intel19.0.5 |
ex109genoa |
egsnrc |
2020 |
gcc12 |
ex109genoa |
egsnrc |
2023 |
gcc12 |
ex109genoa |
eigen |
3.3.7 |
gcc12.2.0 |
ex109genoa |
elk |
6.3.2 |
intel19.0.5 |
ex109genoa |
elk |
9.2.12 |
intel19.0.5 |
ex109genoa |
elpa |
2023.05.001 |
intel22.1.0 |
ex109genoa |
espresso |
6.4.1 |
intel19.0.5 |
ex109genoa |
espresso |
6.8 |
intel19.0.5 |
ex109genoa |
espresso |
7.2 |
intel19.0.5 |
ex109genoa |
exciting |
neon21 |
intel19.0.5 |
ex109genoa |
exciting |
nitrogen14 |
intel19.0.5 |
ex109genoa |
fermisurfer |
2.2.1 |
gcc12.2.0 |
Bioscience#
Computational Fluid Dynamics#
Data Science#
System Build |
App |
Version |
Compiler |
|---|---|---|---|
ex109genoa |
pytorch |
2.2.1 |
gcc12.2.0 |
ex109genoa |
deepspeed |
0.14.0 |
gcc12.2.0 |
ex109genoa |
pytorch |
1.13 |
gcc12.2.0 |
ex109genoa |
tensorflow |
2.12 |
gcc12.2.0 |
ex109genoa |
horovod |
0.28.1 |
gcc12.2.0 |
ex109genoa |
zendnn |
4.1 |
gcc12.2.0 |