(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".
(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
(*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.
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