Shaheen III#
Compilers#
System Build |
App |
Version |
Compiler |
|---|---|---|---|
ex111genoa |
python |
3.10.13 |
deepspeed-0.14.1 |
ex111genoa |
python |
3.10.13 |
Python-3.10.13 |
ex111genoa |
python |
3.10.13 |
lib64 |
ex111genoa |
cmake |
3.18.2 |
gcc7.5.0 |
ex111genoa |
cmake |
3.28.3 |
gcc7.5.0 |
ex111genoa |
cmake |
3.30.5 |
gcc7.5.0 |
Optimized Librarires#
System Build |
App |
Version |
Compiler |
|---|---|---|---|
ex111genoa |
wannier90 |
3.1.0 |
intel19.0.5 |
ex111genoa |
wanniertools |
2.7.0 |
intel19.0.5 |
ex111genoa |
wannier90 |
2.1.0 |
intel19.0.5 |
ex111genoa |
wannier90 |
1.2 |
intel19.0.5 |
ex111genoa |
elpa |
2022.11.001 |
intel19.0.5 |
ex111genoa |
elpa |
2023.05.001 |
intel2023.1.0 |
ex111genoa |
eigen |
3.3.7 |
gcc13.2 |
Computational Chemistry#
System Build |
App |
Version |
Compiler |
|---|---|---|---|
ex111genoa |
vasp |
6.4.3 |
intel19.0.5 |
ex111genoa |
vasp |
6.5.0 |
intel19.0.5 |
ex111genoa |
vasp |
5.4.4.pl2 |
intel19.0.5 |
ex111genoa |
vasp |
6.4.2 |
intel19.0.5 |
ex111genoa |
xcrysden |
1.5.60 |
binary |
ex111genoa |
xcrysden |
1.6.2 |
binary |
ex111genoa |
vasp |
5.4.4 |
intel19.0.5 |
ex111genoa |
siesta |
4.1.5 |
intel19.0.5 |
ex111genoa |
shengbte |
1.5.0 |
intel19.0.5 |
ex111genoa |
siesta |
5.2.0 |
intel19.0.5 |
ex111genoa |
siesta |
psml204 |
intel19.0.5 |
ex111genoa |
thirdorder |
1.1.1 |
gcc13.2 |
ex111genoa |
uspex |
10.5 |
intel19.0.5 |
ex111genoa |
quantumkite |
1.1 |
gcc12.2.0 |
ex111genoa |
phono3py |
3.12.2 |
binary |
ex111genoa |
phonopy |
2.28.0 |
binary |
ex111genoa |
polyrate |
17-C |
intel19.0.5 |
ex111genoa |
phono3py |
1.18.2 |
intel19.0.5 |
ex111genoa |
packmol |
20.14.3 |
gcc13.2 |
ex111genoa |
octopus |
13.0 |
intel19.0.5 |
ex111genoa |
phonopy |
2.21.0 |
binary |
ex111genoa |
namd |
3.0 |
gcc13.2 |
ex111genoa |
molpro |
2012.1p16 |
gcc13.2 |
ex111genoa |
molden |
7.2.1 |
binary |
ex111genoa |
namd |
2.14 |
gcc13.2 |
ex111genoa |
lammps |
29Aug2024 |
gcc13.2 |
ex111genoa |
gromacs |
2021.4 |
gcc13.2 |
ex111genoa |
gromacs |
2023.1 |
gcc13.2 |
ex111genoa |
gromacs |
2024.2 |
gcc13.2 |
ex111genoa |
lammps |
6Aug2023 |
gcc13.2 |
ex111genoa |
lammps |
mace20240819 |
gcc13.2_back |
ex111genoa |
lammps |
mace20240819 |
gcc13.2 |
ex111genoa |
amber |
14 |
intel19.0.5 |
ex111genoa |
amber |
18 |
intel19.0.5 |
ex111genoa |
amber |
23 |
intel19.0.5 |
ex111genoa |
amset |
0.4.18 |
binary |
ex111genoa |
amset |
0.4.18_parallel |
binary |
ex111genoa |
amset |
0.4.20 |
binary |
ex111genoa |
cp2k |
2023.2 |
gcc13.2 |
Bioscience#
Computational Fluid Dynamics#
System Build |
App |
Version |
Compiler |
|---|---|---|---|
ex111genoa |
openfoam |
2006 |
ThirdParty-v2006 |
ex111genoa |
openfoam |
2212 |
ThirdParty-v2212 |
ex111genoa |
openfoam |
2212 |
OpenFOAM-v2212 |
ex111genoa |
openfoam |
2006 |
OpenFOAM-v2006 |
ex111genoa |
ansys |
22R1-fluids |
binary |
ex111genoa |
ansys |
23R1-fluids |
binary |
ex111genoa |
ansys |
23R2-electronics |
binary |
ex111genoa |
ansys |
23R2-fluids |
binary |
Data Science#
Others#
System Build |
App |
Version |
Compiler |
|---|---|---|---|
ex111genoa |
yambo |
5.2.1 |
intel19.0.5 |
ex111genoa |
z2pack |
2.2.0 |
binary |
ex111genoa |
yambo |
5.0.4 |
intel19.0.5 |
ex111genoa |
xtb |
6.5.0 |
binary |
ex111genoa |
xtb |
6.7.0 |
binary |
ex111genoa |
xtb |
6.7.1 |
binary |
ex111genoa |
wien2k |
23.2 |
intel19.0.5 |
ex111genoa |
xtb |
6.4.1 |
binary |
ex111genoa |
wannierberri |
0.15.0 |
binary |
ex111genoa |
wavecarparser |
20241125 |
gcc13.2 |
ex111genoa |
virtualflow |
15.7 |
binary |
ex111genoa |
vmd |
1.9.4 |
binary |
ex111genoa |
wham |
2.0.11 |
gcc13.2 |
ex111genoa |
vampire |
6.0 |
gcc12.3 |
ex111genoa |
raspa3 |
3.0.1 |
clang+llvm-18.1.8-x86_64-linux-gnu-ubuntu-18.04 |
ex111genoa |
vaspkit |
1.5.1 |
binary |
ex111genoa |
smina |
20220112 |
gcc13.2 |
ex111genoa |
vasputil |
6.1 |
binary |
ex111genoa |
sumo |
2.3.8 |
binary |
ex111genoa |
tbmodels |
1.4.3 |
binary |
ex111genoa |
tdep |
20231024 |
gcc13.2 |
ex111genoa |
towhee |
8.2.3 |
gcc13.2 |
ex111genoa |
turbomole |
7.1 |
binary |
ex111genoa |
vmd |
1.9.3 |
binary |
ex111genoa |
simmate |
0.16.1 |
binary |
ex111genoa |
qvasp |
2.23 |
binary |
ex111genoa |
raspa2 |
2.0.3 |
gcc13.2 |
ex111genoa |
raspa3 |
3.0.1 |
gcc13.2 |
ex111genoa |
pytorch |
2.2.1 |
aocc4.2.0 |
ex111genoa |
qchem |
6.1 |
binary |
ex111genoa |
simmate |
0.17.0 |
binary |
ex111genoa |
pytorch |
2.2.1 |
gcc13.2.1 |
ex111genoa |
sod |
0.52 |
gcc13.2 |
ex111genoa |
pytorch |
2.2.1 |
cce18.0.0 |
ex111genoa |
reframe |
4.6.2 |
python3.10 |
ex111genoa |
qchem |
6.2 |
binary |
ex111genoa |
softbv |
1.2 |
binary |
ex111genoa |
qchem |
4.3 |
binary |
ex111genoa |
sharc |
20241206 |
gcc13.2 |
ex111genoa |
qchem |
5.4 |
binary |
ex111genoa |
psi4 |
1.8.0 |
binary |
ex111genoa |
osu-microbenchmarks |
5.9 |
gcc13.2 |
ex111genoa |
pyrx |
0.9.9 |
binary |
ex111genoa |
periodic_nbo |
20191008 |
intel19.0.5 |
ex111genoa |
plumed |
2.7.3 |
gcc13.2 |
ex111genoa |
plumed |
2.9.1 |
gcc13.2 |
ex111genoa |
psi4 |
1.9 |
binary |
ex111genoa |
perturbo |
2.2.0 |
intel19.0.5 |
ex111genoa |
osu-microbenchmarks |
5.9 |
gcc12.2 |
ex111genoa |
py4vasp |
0.9.0 |
binary |
ex111genoa |
pyprocar |
6.1.7 |
binary |
ex111genoa |
osu-microbenchmarks |
5.9 |
cce16.0.1 |
ex111genoa |
pyprocar |
6.3.0 |
binary |
ex111genoa |
openmolcas |
23.10 |
intel19.0.5 |
ex111genoa |
nwchem |
6.8.1 |
intel19.0.5 |
ex111genoa |
openbabel |
3.1.1 |
gcc7.5.0 |
ex111genoa |
openmolcas |
24.06 |
intel19.0.5 |
ex111genoa |
nbo6 |
6.0 |
intel19.0.5 |
ex111genoa |
oommf |
2.1alpha0 |
gcc13.2 |
ex111genoa |
openmx |
3.9.9 |
intel19.0.5 |
ex111genoa |
nwchem |
7.2.2 |
intel19.0.5 |
ex111genoa |
ovito |
2.9.0 |
binary |
ex111genoa |
pacchem |
20200322 |
binary |
ex111genoa |
moleculargsm |
20240115 |
intel19.0.5 |
ex111genoa |
molgw |
3.2 |
intel2023.1.0 |
ex111genoa |
mkl |
2024.0.0 |
sles15sp5 |
ex111genoa |
mpibench |
20241001 |
gcc13.2 |
ex111genoa |
lobster |
5.0.0 |
binary |
ex111genoa |
mohid |
23.10 |
intel19.0.5 |
ex111genoa |
moltemplate |
2.20.20 |
binary |
ex111genoa |
mopac |
22.1.0 |
intel19.0.5 |
ex111genoa |
mpifileutils |
0.11.1 |
gcc13.2 |
ex111genoa |
materstudio |
2023 |
binary |
ex111genoa |
motif |
2.3.8 |
cpe24.07gcc13.2.1 |
ex111genoa |
mrcc |
2023-08-28 |
intel19.0.5 |
ex111genoa |
multiwfn |
3.6 |
intel19.0.5 |
ex111genoa |
mpibench |
20241001 |
cpe2309 |
ex111genoa |
multiwfn |
3.8dev |
intel19.0.5 |
ex111genoa |
milo |
1.0.3 |
binary |
ex111genoa |
music |
4.0 |
intel19.0.5 |
ex111genoa |
mytools |
1.01 |
binary |
ex111genoa |
gsl |
2.6 |
cpe24.07gcc13.2.1 |
ex111genoa |
koopmans |
1.0.1 |
intel19.0.5 |
ex111genoa |
lev00 |
4.01 |
gcc13.2 |
ex111genoa |
libra |
5.4.0 |
binary |
ex111genoa |
kwant |
1.4.3 |
binary |
ex111genoa |
horovod |
0.28.1 |
cce18.0.0 |
ex111genoa |
libra |
5.8.1 |
binary |
ex111genoa |
libxc |
4.2.3 |
intel19.0.5 |
ex111genoa |
libxc |
4.3.4 |
intel19.0.5 |
ex111genoa |
gsl |
2.6 |
cpe24.07cc18.0.0 |
ex111genoa |
horovod |
0.28.1 |
gcc13.2.1 |
ex111genoa |
libxc |
5.1.7 |
intel19.0.5 |
ex111genoa |
libxc |
5.2.3 |
intel19.0.5 |
ex111genoa |
horovod |
0.28.1 |
aocc4.2.0 |
ex111genoa |
libxc |
6.2.2 |
intel19.0.5 |
ex111genoa |
libxml2 |
2.9.7 |
gcc7.5.0 |
ex111genoa |
fhiaims |
231212_1 |
intel19.0.5 |
ex111genoa |
fourphonon |
20211001 |
intel19.0.5 |
ex111genoa |
gaussian16 |
c.02 |
binary |
ex111genoa |
gamess |
30Sept2023R2 |
intel19.0.5 |
ex111genoa |
gulp |
6.2 |
gcc13.2 |
ex111genoa |
ifermi |
0.3.3 |
binary |
ex111genoa |
espresso |
6.8 |
intel19.0.5 |
ex111genoa |
exciting |
neon21 |
intel19.0.5 |
ex111genoa |
gaussian09 |
d.01 |
binary |
ex111genoa |
gimic |
2.2.1 |
gcc13.2 |
ex111genoa |
gollum2 |
2.0 |
binary |
ex111genoa |
jdftx |
1.7.0 |
gcc13.2 |
ex111genoa |
excimontec |
1.0.0 |
gcc13.2 |
ex111genoa |
fourphonon |
1.1 |
intel19.0.5 |
ex111genoa |
gpaw |
24.1.0 |
intel19.0.5 |
ex111genoa |
espresso |
7.2 |
intel19.0.5 |
ex111genoa |
fermisurfer |
2.4.0 |
gcc13.2 |
ex111genoa |
jmol |
14.31.44 |
binary |
ex111genoa |
espresso |
6.4.1 |
intel19.0.5 |
ex111genoa |
espresso |
7.3 |
intel19.0.5 |
ex111genoa |
fhiaims |
221103 |
intel19.0.5 |
ex111genoa |
abinit |
8.10.3 |
intel19.0.5 |
ex111genoa |
abinit |
9.10.3 |
intel19.0.5 |
ex111genoa |
adf |
2019.301 |
binary |
ex111genoa |
airss |
0.9.4 |
gcc13.2 |
ex111genoa |
alamode |
1.4.2 |
intel19.0.5 |
ex111genoa |
almabte |
1.3.2 |
gcc13.2 |
ex111genoa |
amd |
aocc-compiler-4.2.0 |
lib32 |
ex111genoa |
amd |
aocl-aocc-4.2.0 |
4.2.0 |
ex111genoa |
ams |
2023.103 |
binary |
ex111genoa |
ase |
3.19.0 |
binary |
ex111genoa |
ase |
3.22.1 |
binary |
ex111genoa |
ase |
3.23.0 |
binary |
ex111genoa |
atk |
2019.03sp1 |
binary |
ex111genoa |
atompaw |
4.2.0.3 |
intel19.0.5 |
ex111genoa |
autodockvina |
1.2.3 |
binary |
ex111genoa |
bader |
1.05 |
intel19.0.5 |
ex111genoa |
bands4vasp |
0.4 |
gcc13.2 |
ex111genoa |
berkeleygw |
2.1 |
intel19.0.5 |
ex111genoa |
berkeleygw |
3.1.0 |
intel19.0.5 |
ex111genoa |
blitz |
1.0.2 |
gcc12.2.0 |
ex111genoa |
boltztrap2 |
24.1.1 |
gcc13.2 |
ex111genoa |
boltztrap |
1.2.5 |
intel19.0.5 |
ex111genoa |
boost |
1.86 |
cpe24.07gcc13.2.1_mpi |
ex111genoa |
castep |
21.11 |
intel19.0.5 |
ex111genoa |
chemshell |
23.0.1 |
intel19.0.5 |
ex111genoa |
chimera |
1.16 |
binary |
ex111genoa |
cif2cell |
1.2.10 |
binary |
ex111genoa |
columbus |
7.2.2 |
intel19.0.5 |
ex111genoa |
columbus |
7.2 |
intel19.0.5 |
ex111genoa |
complexmixtures |
2.11.3 |
binary |
ex111genoa |
critic2 |
1.1dev |
gcc13.2 |
ex111genoa |
critic2 |
1.1stable |
gcc13.2 |
ex111genoa |
crystal14 |
1.0.3 |
intel19.0.5 |
ex111genoa |
cuby4 |
4 |
intel19.0.5 |
ex111genoa |
deepmd |
3.0.1 |
binary |
ex111genoa |
deepspeed |
0.16.0 |
python3.10 |
ex111genoa |
dftbplus |
21.2 |
intel19.0.5 |
ex111genoa |
dftd3 |
3.2.0 |
gcc13.2 |
ex111genoa |
dftd4 |
2.5.0 |
binary |
ex111genoa |
dlpoly |
5.1.0 |
gcc13.2 |
ex111genoa |
dpcode |
4.6.5 |
gcc13.2 |
ex111genoa |
dpcode |
5.3 |
gcc13.2 |
ex111genoa |
dssp |
2.3.0 |
gcc13.2 |
ex111genoa |
eddp |
0.2 |
gcc13.2 |
ex111genoa |
edmftf |
Apr2021 |
intel19.0.5 |
ex111genoa |
egsnrc |
2023 |
gcc12 |
ex111genoa |
elk |
9.2.12 |
intel19.0.5 |