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