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Package Programs List

Compilers and Libraries

(Status on Jul. 8, 2019.)

Name

Version misc info
Intel Parallel Studio XE 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
GCC 4.8.5*  
7.3.1 Devtoolset-7 Software Collections
6.3.1 Devtoolset-6 Software Collections
5.3.1 Devtoolset-4 Software Collections
4.9.2 Devtoolset-3 Software Collections
PGI Compilers and Tools 18.1-1*  
17.5-0  
16.5-0  
CUDA 9.1.85*  
8.0.61  
Python1 3.4.5 (default version for python3)
2.7.5*  
3.7.3 (Anaconda3-2019.03)  
2.7.16 (Anaconda2-2019.03)  
Open MPI 4.0.0 (cxx support enabled)
3.1.0  
2.1.3  

*: default version
1: installation of Anaconda (to the homedir) is also recommended

Application Software

(Nov. 21, 2019) 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.
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.
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.
Molcas / 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
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 revision status (install date) notes
ABINIT 8.8.3   ◎ (2018/7/10)  
7.8.2    
ADF(*9)     (unavailable)  
Amber 18 bugfix 16 ○ (2019/9/10) P100, V100 supported
18 bugfix 12 ◎ (2019/2/14) P100, V100 supported
18 bugfix 11-volta ○ (2019/2/14) V100 supported
18 bugfix 1 ○ (2018/6/4) P100, V100 supported
16 bugfix 15 ○ (2018/7/25) P100 supported
16 bugfix 10 ○ (2017/10/01) P100 supported
14 bugfix 11 ○ (2015/7/21)  
12 bugfix 21 ○ (2013/12/10)  
AutoDock 4.2.6    
CP2K 6.1.0   ○ (2018/11/22)☆‖ P100, V100 supported
CRYSTAL(*18) 14 1.0.4 ◎ (2016/5/11)  
DIRAC(*19) 18.0   ○ (2019/5/14)  
GAMESS 2018 Sep30 ◎ (2018/11/9)  
2018 Feb14 ○ (2018/3/19)  
2017 Nov11 ○ (2017/12/15)  
2017(*11) Apr20 ○ (2017/10/1)  
Gaussian 16 C.01 ○ (2019/8/2)▲△  
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 1.4.0   ○  (2019/11/21) P100, V100 supported
1.3.0   ○  (2018/9/4) P100, V100 supported
1.1.6   ○ (2017/12/13) P100, V100 supported
1.1.5   ○  (2017/8/4)  
GROMACS 2019.4   ○ (2019/10/8)☆‖ P100, V100 supported
2019.2   ○ (2019/4/18)☆‖ P100, V100 supported
2018.8   ○ (2019/10/8)☆‖ P100, V100 supported
2018.7   ○ (2019/7/19)☆‖ P100, V100 supported
2018.6   ◎ (2019/3/27)☆‖ P100, V100 supported
2018.3   ○ (2018/9/4)☆‖ P100, V100 supported
2018.1(*14)   ○ (2018/4/17)  
2016.6   ○ (2019/2/22)☆‖ P100, V100 supported
2016.5   ○ (2018/4/17)☆‖ P100, V100 supported
2016.4   ○ (2017/10/01) P100, V100 supported
2016.3(*10)   ○ (2017/3/16) P100, V100 supported
2016.1(*10)   ○ (2017/2/2) P100, V100 supported
5.1.5(*12)   ○ (2018/4/17)☆‖ P100, V100 supported
5.1.4   ○ (2018/1/19) P100, V100 supported
4.5.5   ○ (2012/6/12)  
GRRM(*5) 14   ◎ (2015/7/29)  
11   ○ (2012/9/26)  
LAMMPS 7Aug19   ○ (2019/11/14) P100, V100 supported
22Aug18   ◎ (2018/11/6) P100 supported (lmp_rccs_gpu)
V100 supported (lmp_rccs_volta)
16Mar18(*15)   ○ (2018/5/10)☆‖
(2018/7/4 update)
P100 supported
Molcas(*1) 8.2   ◎ (2017/10/1)  
Molpro(*2) 2019.1.2(*8)   ○ (2019/4/16)  
2018.2(*8)   ◎ (2018/12/20)  
2015.1(*8) 33 ○ (2018/6/12)  
2015.1(*8) 27 ○ (2017/12/14)  
2015.1(*8) 19 ○ (2017/10/1)  
2012.1(*8) 37 ○ (2016/4/19)  
NAMD 2.13   ◎ (2018/12/7) P100, V100 supported
2.11   ○ (2017/10/1) P100, V100 supported
NBO 7.0 2 ◎ (2019/1/23)  
6.0 18 ◎ (2018/3/16)  
6.0 15 ○ (2018/2/6)  
NTChem(*17) 2013.5.0   ◎ (2015/4/20)  
NWChem 6.8   ◎ (2018/1/22)  
OpenMolcas     ◎ (2019/6/7) latest version on June 4, 2019
PSI4 1.1   ◎ (2018/1/12)  
Quantum ESPRESSO 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 4.0.2   ◎ (2019/3/14)  
3.1(*16)   ○ (2012/8/16)  
SMASH 2.2.0   ○ (2017/5/16)  
TURBOMOLE(*3) 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 revision command name / path install date
GaussView 6.1.1   /local/apl/lx/g16c01/gv/gview.sh ○ (2019/10/29)
6.0.16   gview6 ◎ (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   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 its nature.
‖: GCC and Intel versions available

Notices

(*1) molcas license will be expired on Jan 29, 2020. We will switch to OpenMolcas.
(*2) molpro license will be expired on Sep 15, 2020. The license will be renewed every year.
(*3) Only non-commercial users in Japan can use this. The license will be expired in Jan, 2020. 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 is not available...) User guide by the developers (for GRRM14/for GRRM11) and a guide for this center (for GRRM14/for GRRM11) are available. But both of them are written in Japanese.
(*8) SMILES (a package for molecular integrals with Slater functions) is enabled.
(*9) Cannot install ADF due to its very expensive license fee.
(*10) double precision version is not installed becuase of failures on some regression tests.
(*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)
(*12) SelectionCollectionDataTest.HandlesCharge unittest failed on intel, single precision version due to a tricky numerical error
(*14) GPU versions (intel and gcc) are not installed, since they fail on some tests. (tip4p for intel15-cuda8, lj-pme for gcc5-cuda8)
(*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 documentations of NTChem. They are available in /local/apl/pg/ntchem/doc at the frontend nodes.
(*18) To use CRYSTAL, license agreement is required for each user. Once the agreement is arrivied at RCCS, you will be able to use CRYSTAL.
(*19) References listed in this page must be cited when you publish results obtained with DIRAC.

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PDF icon CRYSTAL14 license agreement281.59 KB