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Package Programs List

Compilers and Libraries

(Status on Mar 10, 2022) Most packages are installed under /local/apl/lx.

Name

 Version misc info
Intel Parallel Studio XE
(module: intel_parallelstudio/?)		 2020 update 2 icc 19.1.2
icpc 19.1.2
ifort 19.1.2
impi 2019.0.8 (2019.8.254)
2019 update 5 icc 19.0.5
icpc 19.0.5
ifort 19.0.5
impi 2019.0.5 (2019.5.281)
2019 update 1 icc 19.0.1
icpc 19.0.1
ifort 19.0.1
impi 2019 Update 1 (2019.1.144)
2018 update 4* icc 18.0.5
icpc 18.0.5
ifort 18.0.5
impi 2018.0.4
2018 update 2 icc 18.0.2
icpc 18.0.2
ifort 18.0.2
impi 2018.0.2
2017 update 8 icc 17.0.8
icpc 17.0.8
ifort 17.0.8
impi 2017.0.4
2017 update 4 icc 17.0.4
icpc 17.0.4
ifort 17.0.4
impi 2017.0.3
2015 update 1 icc 15.0.1
icpc 15.0.1
ifort 15.0.1
impi 5.0 Update 2
NVIDIA HPC SDK
(module: nvhpc/?)		 21.9 nvc 21.9
nvc++ 21.9
nvfortran 21.9
nvcc 11.4 (CUDA 11.4)
GCC
(module: scl/devtoolset-?)		 4.8.5*  
10.2.1 Devtoolset-10 Software Collections[2]
9.3.1 Devtoolset-9 Software Collections[2]
8.3.1 Devtoolset-8 Software Collections[2]
7.3.1 Devtoolset-7 Software Collections[2]
6.3.1 Devtoolset-6 Software Collections[2]
5.3.1 Devtoolset-4 Software Collections[2]
4.9.2 Devtoolset-3 Software Collections[2]
PGI Compilers and Tools
(module: pgi/?)		 20.4-0*  
18.1-1  
17.5-0  
16.5-0  
CUDA
(nvcc; module: cuda/?)		 11.6.112  
11.4.100 (of NVIDIA HPC SDK 21.9)
11.1.105*  
10.1.243  
9.1.85  
8.0.61  
Python1 3.6.8 (default version for python3)
3.4.10  
2.7.5*  
3.9.9 (miniforge3) (base) numpy-1.22.0, tensorflow-2.4.1, pytorch-1.9.1
(gpuenv) numpy-1.19.5, cudatoolkit-11.1.1, tensorflow-2.6.0, pytorch-1.10.1
3.7.7 (Anaconda3-2020.02) (base) numpy-1.18.1, tensorflow-2.1.0, pytorch-1.5.0
(gpuenv) numpy-1.18.1, cudatoolkit-10.1.243, tensorflow-2.1.0, pytorch-1.5.0
3.7.3 (Anaconda3-2019.03) (base) numpy-1.16.4, tensorflow-1.14.0, pytorch-cpu-1.1.0
(chainer_gpu) numpy-1.16.4, cudatoolkit-9.0, chainer-5.3.0
(pytorch_gpu) numpy-1.16.4, cudatoolkit-9.0, pytorch-1.1.0
(tensorflow_gpu) numpy-1.16.2, cudatoolkit-9.0, tensorflow-1.13.1
2.7.16 (Anaconda2-2019.03) (base) numpy-1.16.4, tensorflow-1.14.0, pytorch-cpu-1.1.0
(chainer_gpu) numpy-1.16.4, cudatoolkit-9.0, chainer-5.3.0
(pytorch_gpu) numpy-1.16.4, cudatoolkit-9.0, pytorch-1.1.0
(tensorflow_gpu) numpy-1.16.2, cudatoolkit-9.0, tensorflow-1.13.1
Julia 1.7.2 /local/apl/lx/julia-1.7.2/bin/julia
1.5.3 /local/apl/lx/julia-1.5.3/bin/julia
1.3.1 /local/apl/lx/julia-1.3.1/bin/julia
Open MPI 4.0.2 (mpi1 and cxx support enabled)
4.0.0 (cxx support enabled)
3.1.0  
2.1.3  
Singularity 3.7.1  

*: default version
[1]: you can install packages to your home directory by using "pip install (package name) --user" command. Installing miniforge might be another good choice. However, it is to be noted that the initialization of conda environment might take long time (only upon first time; this is due to the fundamental mechanism of lustre filesystem). If you need only a few packages, you should install them to your home directory via "pip".
[2]: installed under /opt/rh/devtoolset-(version-number). For example, you can load gcc-6.3.1 environment conveniently by "module load scl/devtoolset-6".

Application Software

(Jun. 6, 2022) The following packages are installed in the system. Please see the official documents/manuals for the detailed usage. These packages are installed under /local/apl/lx directory of the frotend hosts and calculation nodes. See this page for detailed information about installation.

name description
ABINIT Package for material science within density functional theory, using a plane wave basis set and pseudopotentials.
ABINIT-MP A software for fast Fragment-Molecular-Orbital (FMO) calculations.
AlphaFold AI program for predictions of protein structure.
AMBER Package of molecular simulation programs.
AutoDock Suite of automated docking tools.
CP2K A quantum chemistry and solid state physics software package.
CRYSTAL General-purpose programs for the study of crystalline solids.
DCDFTBMD Huge-system quantum mechanical molecular dynamics simulation program
DIRAC Computes molecular properties using relativistic quantum chemical methods (named after P. A. M. Dirac).
GAMESS General atomic and molecular electronic structure system.
Gaussian Ab initio molecular orbital calculations.
GENESIS Molecular dynamics and modeling software for bimolecular systems such as proteins, lipids, glycans, and their complexes.
GROMACS Fast, Free and Flexible MD
GRRM Automated Exploration of Reaction Pathways.
LAMMPS Large-scale Atomic/Molecular Massively Parallel Simulator.
OpenMolcas Quantum chemistry software.
Molpro Complete system of ab initio programs.
NAMD Scalable molecular dynamics program.
NBO/NBOView Discovery tool for chemical insights from complex wavefunctions.
NTChem(*17) Comprehensive new software of ab initio quantum chemistry made in AICS from scratch.
NWChem Computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems
ORCA An ab initio quantum chemistry program package
PSI4 Open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties.
Quantum ESPRESSO Integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale.
Reaction Plus Program to obtain the transition state and reaction path along the user’s expected reaction mechanism.
SIESTA Efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids
SMASH Scalable Molecular Analysis Solver for High performance computing systems
TURBOMOLE One of the fastest programs for standard quantum chemical applications.
 
GaussView Viewer for Gaussin 03 / 09.
Luscus A portable GUI for MOLCAS and other quantum chemical software.
Molden Visualization program of molecular and structure.
VMD Molecular graphics viewer
name version status (install date) notes
ABINIT 8.8.3 ◎ (2018/7/10)  
7.8.2 －  
ABINIT-MP Ver2-Rev4 ○ (2021/10/19)  
Ver1-Rev22 ○ (2021/10/19)  
ADF(*9)   (unavailable)  
AlphaFold 2.2.0 (20220314) ○ (2022/3/14)☆  
2.1.1 (20211106) ○ (2021/11/8)☆  
2 (20210819) ○ (2021/8/23)☆ (latest snapshot on Aug 19, 2021)
2 (20210720) ○ (2021/7/26)☆ (latest snapshot on Jul 20, 2021)
Amber 22 (update0) ○ (2022/6/6)☆ P100, V100 supported
20-update12 ○ (2022/1/17)☆ P100, V100 supported
20-update9 ○ (2021/2/24)☆ P100, V100 supported
20-update0 ○ (2020/6/9)☆ P100, V100 supported
18-bugfix16 ◎ (2019/9/10)☆ P100, V100 supported
18-bugfix12 ○ (2019/2/14)☆ P100, V100 supported
18-bugfix11-volta ○ (2019/2/14)☆ V100 supported
18-bugfix1 ○ (2018/6/4)☆ P100, V100 supported
16-bugfix15 ○ (2018/7/25)☆ P100 supported
16-bugfix10 ○ (2017/10/01)☆ P100 supported
14-bugfix11 ○ (2015/7/21)  
12-bugfix21 ○ (2013/12/10)  
AutoDock 4.2.6 －  
CP2K 9.1 ◎ (2022/2/1) without COSMA
8.2.0 ○ (2021/6/22) without ELPA/COSMA
8.1.0 (skipped)

Apparently slower than previous version.

(10-20%(gcc)/~30%(intel) slower even without COSMA)
7.1.0 ○ (2020/2/27)‖
Intel/GNU		  
6.1.0 ○ (2018/11/22)☆‖
Intel/GNU		 P100, V100 supported
CRYSTAL 17-1.0.2(*21) ○ (2020/1/27)  
14-1.0.4(*18) ○ (2016/5/11)  
DCDFTBMD 2.0 ○ (2022/3/1) (citation information can be found at this page (login required))
DIRAC(*19) 19.0 ◎ (2021/5/19)  
18.0 ○ (2019/5/14)  
GAMESS 2021-R1(Jun30) ◎ (2021/8/19)△  
2020-R1(Jun30) ○ (2020/8/19)△  
2019-R2(Sep30) ○ (2019/12/13)△  
2018-Sep30 ○ (2018/11/9)▲  
2018-Feb14 ○ (2018/3/19)▲  
2017-Nov11 ○ (2017/12/15)  
2017-Apr20(*11) ○ (2017/10/1)  
Gaussian 16.C.02 ◎ (2022/3/14)☆▲△ P100, V100 supported
16.C.01 ○ (2019/8/2)☆▲△ P100, V100 supported
16.B.01 ○ (2018/3/12)☆▲ P100 supported
16.A.03 ○ (2017/2/13)▲  
09.E.01 ◎ (2015/12/24)  
09.D.01 ○ (2013/7/25)▲  
09.C.01 ○ (2012/2/1)  
09.B.01 ○ (2012/2/7)  
GENESIS 1.7.0 ◎  (2021/10/22)☆
CPU/GPU		 P100★, V100★ supported
1.6.0 ○  (2020/12/28)☆
CPU/GPU		 P100★, V100★ supported
1.4.0 ○  (2019/11/21)☆
CPU/GPU		 P100★, V100★ supported
1.3.0 ○  (2018/9/4)☆
CPU/GPU		 P100★, V100★ supported
1.1.6 ○ (2017/12/13)☆
CPU/GPU		 P100★, V100★ supported
1.1.5 ○  (2017/8/4)  
GROMACS 2021.4 ◎ (2021/11/10)☆‖
GNU: cpu/gpu
Intel: cpu/gpu		 P100, V100 supported
2021.2 ○ (2021/5/13)☆‖
GNU: cpu/gpu
Intel: cpu/gpu		 P100, V100 supported
2020.7 ○ (2022/2/16)☆‖
GNU: cpu/gpu
Intel: cpu/gpu		 P100, V100 supported
2020.6 ○ (2021/3/8)☆‖
Intel: cpu/gpu
GNU: cpu/gpu		 P100, V100 supported
2020.4 ○ (2020/10/12)☆‖
I:c/I:g/G:c/G:g		 P100, V100 supported
2020.2 ○ (2020/5/13)☆‖
I:c/I:g/G:c/G:g		 P100, V100 supported
2019.6 ○ (2020/3/5)☆‖
I:c/I:g/G:c/G:g		 P100, V100 supported
2019.4 ○ (2019/10/8)☆‖
I:c/I:g/G:c/G:g		 P100, V100 supported
2019.2 ○ (2019/4/18)☆‖
I:c/I:g/G:c/G:g		 P100, V100 supported
2018.8 ○ (2019/10/8)☆‖
I:c/I:g/G:c/G:g		 P100, V100 supported
2018.7 ○ (2019/7/19)☆‖
I:c/I:g/G:c/G:g		 P100, V100 supported
2018.6 ○ (2019/3/27)☆‖
I:c/I:g/G:c/G:g		 P100, V100 supported
2018.3 ○ (2018/9/4)☆‖
I:c/I:g/G:c/G:g		 P100, V100 supported
2018.1 ○ (2018/4/17)‖
I:c/G:c		 GPU versions (intel and gcc) are not installed, since they fail on some tests. (tip4p for intel15-cuda8, lj-pme for gcc5-cuda8)
2016.6 ○ (2019/2/22)☆‖
I:c/I:g/G:c/G:g		 P100, V100 supported
2016.5 ○ (2018/4/17)☆‖
I:c/I:g/G:c/G:g		 P100, V100★ supported
2016.4 ○ (2017/10/01)☆ P100, V100★ supported
2016.3 ○ (2017/3/16)☆ P100, V100★ supported
2016.1 ○ (2017/2/2)☆ P100, V100★ supported
5.1.5 ○ (2018/4/17)☆‖
I:c/I:g/G:c/G:g		 P100, V100★ supported
SelectionCollectionDataTest.HandlesCharge unittest failed on intel, single precision version due to a tricky numerical error
5.1.4 ○ (2018/1/19)☆ P100, V100★ supported
4.5.5 ○ (2012/6/12)☆  
GRRM(*5) 17 ◎ (2021/1/27) (multi-node parallel enabled)
14 ○ (2015/7/29)  
11 ○ (2012/9/26)  
LAMMPS 29Sep21 ◎ (2021/10/13)☆
CPU/GPU		 P100, V100★ supported
29Oct20 ○ (2021/3/5)☆
CPU/GPU		 P100, V100★ supported
7Aug19 ○ (2019/11/14)☆
CPU/GPU		 P100, V100★ supported
22Aug18 ○ (2018/11/6)☆ P100 supported (lmp_rccs_gpu)
V100 supported (lmp_rccs_volta)
16Mar18(*15) ○ (2018/5/10)☆‖
Intel: cpu/gpu
GNU: cpu/gpu		 (2018/7/4 update), P100 supported
Molcas 8.2 (2020/1/30 license expired)  
Molpro(*2,*8) 2021.3.1 ◎ (2021/11/29) (latest commit: 2021/11/23 17:31:27 +0100)
2021.1.0 ○ (2021/5/21) (latest commit: 2021/5/12 17:52:32 +0100)
2020.1.2 ○ (2020/10/20)‖
GNU/Intel		 (Manual in pdf format
(converted via wkhtmltopdf@Nov 12, 2020))
2019.2.3 ○ (2019/12/10)  
2019.1.2 ○ (2019/4/16)  
2018.2 ○ (2018/12/20)  
2015.1-44 ○ (2021/7/14)  
2015.1-33 ○ (2018/6/12)  
2015.1-27 ○ (2017/12/14)  
2015.1-19 ○ (2017/10/1)  
2012.1-37 ○ (2016/4/19)  
NAMD 2.13 ◎ (2018/12/7)☆
CPU/GPU		 P100, V100 supported
2.11 ○ (2017/10/1)☆ P100, V100★ supported
NBO 7.0-7 ◎ (2020/1/6)  
7.0-2 ○ (2019/1/23)  
6.0-18 ◎ (2018/3/16)  
6.0-15 ○ (2018/2/6)  
NTChem(*17) 2013.12.1.1 ◎ (2021/6/3)  
2013.5.0 ○ (2015/4/20)  
NWChem 7.0.2 ○ (2022/3/9)  
6.8 ◎ (2018/1/22)  
OpenMolcas 21.10 ◎ (2021/12/6)  
20.10 ○ (2020/12/7)  
  ○ (2019/6/7) master branch on June 4, 2019
ORCA 5.0.3 ◎ (2022/2/22) (need to register before use)
5.0.2 ○ (2021/12/9)
4.2.1 ○ (2020/1/8)
Parallel CONFLEX(*9)      
PSI4 1.5 ◎ (2022/3/15)  
1.1 ○ (2018/1/12)  
Quantum ESPRESSO 6.8 ◎ (2021/12/15)☆
CPU/GPU		 P100, V100 supported
6.7 ○ (2021/1/5)☆
CPU/GPU		 P100, V100 supported
6.5 ○ (2020/7/9)  
6.3 ○ (2018/12/17)  
6.1 ○ (2017/9/14)  
5.4 ○ (2018/12/17)  
5.1.2 ○ (2015/4/8)  
ReactionPlus 1.0 ◎ (2018/1/22)  
SIESTA 4.1.5 ◎ (2021/9/27)
(MPI/OpenMP)		  
4.0.2 ○ (2019/3/14)  
3.1(*16) ○ (2012/8/16)  
SMASH 2.2.0 ○ (2017/5/16)  
TURBOMOLE(*3) 7.6 ◎ (2021/12/23)  
7.5.1 ○ (2021/11/22) https://forum.turbomole.org/index.php/topic,1242.0.html fix applied
7.5 ○ (2020/7/30)  
7.4.1 ○ (2020/3/2)  
7.4 ○ (2019/8/20)  
7.3 ○ (2018/7/23)  
7.2.1 ○ (2017/12/12)  
7.2 ○ (2017/8/4)  
VASP(*4)   (unavailable)  
name version command name / path install date
GaussView 6.1.1 gview6 ◎ (2019/10/29)
6.0.16 /local/apl/lx/g16b01/gv/gview.sh ○ (2017/2/2)
5.0.9 gview5 ◎ (2013/3/13)
Luscus 0.8.6 /local/apl/lx/luscus086/bin/luscus ◎ (2019/6/10)
Molden 5.7 /local/apl/lx/molden/bin/molden ◎ (2016/11/22)
NBOView2 2 /local/apl/lx/nboview2/nboview2 ◎ (2018/2/6)
VMD 1.9.3 /local/apl/lx/vmd193/bin/vmd ◎ (2018/2/19)

◎: installed. Simplified alias (such as g16) is also available.
○: installed. Version number (such as g16a03) has to be specified explicitly.
▲: compatible with NBO 6.0
△: compatible with NBO 7.0
☆: GPU version available
★: Not a native build for this architecture. Performance might be limited due to this nature.
‖: GCC and Intel versions available

Notices

(*2) molpro license will be expired on Sep 15, 2022. The license will be renewed every year.
(*3) Only non-commercial users in Japan can use this. The license will be expired in Jan, 2022. The license will be renewed every year.
(*4) VASP considers a small research group as a unit of licensee. We cannot install it in this center due to the policy. Users should get the license by yourselves.
(*5) English guide for GRRM17 is available at https://afir.sci.hokudai.ac.jp/documents/manual/54. Japanese guide for this center (for GRRM14/for GRRM11) is also available.
(*8) SMILES (a package for molecular integrals with Slater functions) is enabled.
(*9) We cannot install ADF and Parallel CONFLEX due to their very high license fee.
(*11) Parallel executioin of exam13.inp results in a fail. This is due to the bug in the parallel computation of higher order electrostatic moments. (already reported to the official)
(*15) Package list and result of tests for each version can be found in (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc)).
(*16) The following papers must be cited when you publish papers involving SIESTA 3.x calculations.

1. “Self-consistent order-N density-functional calculations for
    very large systems”, P. Ordejón, E. Artacho and J. M. Soler,
    Phys. Rev. B (Rapid Comm.) 53, R10441-10443 (1996).
2. “The SIESTA method for ab initio order-N materials simulation”
    J. M. Soler, E. Artacho,J. D. Gale, A. García, J. Junquera,
    P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matt. 14,
    2745-2779 (2002).
(*17) You have to cite some papers when you publish papers with NTChem results. Please read official page and documentation(japanese) of NTChem. Documentation and tutorial files are also available in /local/apl/lx/ntchem/doc of the frontend nodes.
(*18) To use CRYSTAL14, license agreement is required for each user. Once the agreement is arrivied at RCCS, you will be able to use CRYSTAL14.
(*19) References listed in this page must be cited when you publish results obtained with DIRAC.
(*21) To use CRYSTAL17, license agreement is required for each user. Once the agreement is arrivied at RCCS, you will be able to use CRYSTAL17.

AttachmentSize
PDF icon CRYSTAL14 license agreement281.59 KB
PDF icon CRYSTAL17 license agreement255.88 KB