Software Environment

In this section we present an overview of installed software.

Software package version x86 GPU PHI
anaconda 2.4.0
abinit 7.10.4, 7.10.5, 8.0.7, 8.0.8, 8.4.3
abyss 20150917
acml 5.3.1
atlas 3.10.2, 3.10.3, 3.11.34, 3.11.38
autodock 4.2.6
bigdft 1.7.6, 1.7.7
binutils 2.25, 2.26, 2.27, 2.28, 2.29
boost 1.58.0, 1.62.0
boost-py2.7 1.58.0
bowtie 1.1.2, 2.2.6
cdftools 3.0
cdo 1.7.0
cgns 3.2.1
clang 5.0.0
clFFT 2.12.2
clhep 2.2.0.5
cmake 3.3.2, 3.7.2
code_saturne 4.0.1
cuda 6.5.14, 7.0.28, 7.5.18, 8.0.27, 8.0.44, 8.0.61
cufflinks 2.2.2
cp2k 2.6.1, 2.6.2, 3.0, 4.1
desmond 3.6.1.1, 2013.3, 2015.3, 2015.4, 2016.1, 2016.3
dlpoly 2.20, 4.07, 4.08, classic1.19
elmerfem 6.1
elpa 2015.05.001, 2015.11.001
emboss 6.0.0
fenics 20170307
ferret 6.96g
fftw 2.1.5, 3.3.4, 3.3.5, 3.3.6
fgsl 1.0.0
flame 5
gamess-US 2014R1, 2016R1
gate 6.2, 7.1, 7.2 , 8.0
gdal 2.2.0
gdb 7.9.1, 7.11.1, 7.12.1
geant4 4.9.5p01, 4.10.01, 4.10.01.p02, 4.10.02.p03, 4.10.03.p01
geos 3.6.1
git 2.7.2
glpk 4.55
gnu 4.9.2, 4.9.3, 4.9.4, 5.1.0, 5.2.0, 5.3.0, 5.4.0, 6.1.0, 6.2.0, 6.3.0, 6.4.0, 7.1.0, 7.2.0
gnuplot 5.0.1, 5.0.2, 5.0.5
gopenmol 3.00g
gpaw 0.10, 0.11, 1.0.0
gromacs 4.5.7, 4.6.7, 5.0.4, 5.0.5, 5.0.6, 5.0.7, 5.1, 5.1.1, 5.1.2, 5.1.3, 5.1.4, 2016, 2016.1, 2016.2, 2016.3, 2016.4
gsl 1.16, 2.1, 2.2.1
hadoop 2.7.2, spark2.0.2
hdf5 1.8.12, 1.8.15, 1.8.17
hmmer 3.1b2
intel 15.0.3, 15.0.6, 16.0.0, 16.0.1, 16.0.2, 16.0.3, 16.0.4, 17.0.0, 17.0.1, 17.0.3, 17.0.4, 17.0.5, 18.0.0
intelmpi 5.0.3, 5.1.1, 5.1.2, 5.1.3, 5.1.3.258, 2017.0, 2017.1, 2017.2, 2017.3, 2017.4, 2017.5, 2018.0
jasper 1.900.1
java 1.7.0, 1.8.0
lammps 7Dec15, 10Aug15, 14May16, 15May15, 16Feb16, 17Nov16, 30Jul16
libint 1.1.5
libjpeg-turbo 1.4.1
libsmm gnu, intel
libxc 2.2.2, 3.0.0
make 4.2
matlab runtime 2014b, 2015a, 2016b, 2017a
mdynamix 5.2.7
med 3.0.8
metis 5.1.0
mkl 11.2.3, 11.2.4, 11.3, 11.3.1, 11.3.2, 11.3.3, 11.3.4, 2017update1, 2017update2, 2017update3, 2018
molden 5.2, 5.4
molekel 5.4.0
mpiblast 1.6.0
mpiP 3.4.1
mpqc 2.3.1
mvapich2 gnu, intel
namd 2.10, 2.11, 2.12
ncarg 6.3.0
ncbi_cxx 12.0.0
ncbi-blast 2.2.31, 2.6.0
nco 4.5.2
ncview 2.1.5, 2.1.6
netcdf 3.6.3, 4.1.3, 4.4.1
netcdf-c 4.3.3.1
netcdf-combined 4.3.3.1
netcdf-fortran 4.4.2
nwchem 6.5, 6.6
octave 4.0.0, 4.0.2, 4.2.0
octave-gui 4.0.0
octopus 4.1.2, 5.0.0, 5.0.1, 6.0
openbabel 2.3.2
openblas 0.2.14, 0.2.15, 0.2.17, 0.2.18, 0.2.19
openfoam 2.3.1, 2.4.0, 3.0.1, 4.1
openmd 2.2, 2.3, 2.4.1
openmpi 1.8.5, 1.8.7, 1.8.8, 1.10.0, 1.10.1, 1.10.2, 1.10.3, 1.10.4, 1.10.5, 1.10.7, 2.0.0, 2.0.1, 2.0.2, 2.0.3, 2.1.0, 2.1.1, 2.1.2, 3.0.0
orca 3.0.3, 4.0.1
padb 3.3
panoplyj 4.8.3
papi 5.4.1
paraview 4.3, 5.0.0, 5.2.0
parmetis 4.0.3
pasha 1.0.10
perl 5.22.0
petsc 3.6.2, 3.7.2, 3.7.4
pgi 15.5, 16.4, 16.5, 16.7, 16.9, 16.10, 17.1, 17.4, 17.5, 17.7
plumed 2.1.3
pnetcdf 1.6.1
proj4 4.9.3
psi4 4.0b5
pyferret 1.2.0
python 2.7.10, 2.7.13, 3.5.0
qhull 2012.1
qt 4.8.6, 5.6.0
quantum-espresso 5.1.1, 5.2.0, 5.2.1, 5.3.0, 5.4.0, 6.0, 6.1
R 3.2.1, 3.2.3, 3.3.1, 3.3.2, 3.4.1
ray 2.3.1
rcuda 16.11
samtools 1.2, 1.4
scala 0.13.16
scalapack 2.0.2
scalasca 2.2.2, 2.3.1
siesta 3.2pl5, 4.0-b2, 4.0
SOAPdenovo2 240
sun 12.5
szip 2.1
tcl 8.6.5
tophat 2.1.0, 2.1.1
towhee 7.1.0, 7.2.0
trinity 2.1.1
udunits2 2.2.19
upp 3.0
visit 2.8.2, 2.10.2, 2.11.0, 2.12.0, 2.12.1
vmd 1.9.2
voro++ 0.4.6
wgrib2 2.0.5
wrf-chem 3.7-hybrid, 3.7, 3.8
wrf 3.4.1, 3.6.1, 3.7, 3.7.1, 3.8, 3.8.1, 3.9.1
yambo 4.1.1