アプリケーションライブラリーの構築方法

計算科学研究センターで発行 (https://ccportal.ims.ac.jp)

アプリケーションライブラリーの構築方法

[注意] 研究室外のコンピューターに使えるか、一度ライセンスをご確認ください。

LX 406Rh-2/110Rh-1/108Th-4G (cclx)

ABINIT-8.8.3
AlphaFold2 (2021/7/20)
AlphaFold2 (2021/8/19)
AlphaFold-2.1.1 (2021/11/6)
Amber22
Amber20-up12
Amber20-up9
Amber20-up0
Amber18-bf16
Amber18-bf12
Amber18-bf11-volta
Amber18-bf1
Amber16-bf15
Anaconda3-2020.02 (2020/5/13)
Anaconda3-2019.03 (2019/7/3)
Anaconda2-2019.03 (2019/7/4)
CP2K-9.1
CP2K-8.2.0
CP2K-7.1.0 (intel / gnu)
CP2K-6.1.0 (intel / gnu)
DIRAC-19.0
DIRAC-18.0
FFmpeg-4.4
GAMESS-2021Jun30 (2021 R1)
GAMESS-2020Jun30
GAMESS-2019Sep30
GAMESS-2018Sep30
GAMESS-2018Feb14
GAMESS-2017Nov11
GENESIS-1.7.0 (CPU / GPU)
GENESIS-1.6.0 (CPU / GPU)
GENESIS-1.4.0 (CPU / GPU)
GENESIS-1.3.0 (CPU / GPU)
GENESIS-1.1.6 (CPU / GPU)
Gromacs-2021.4 (CPU(gnu) / GPU(gnu) / CPU(intel) / GPU(intel))
Gromacs-2021.2 (CPU(gnu) / GPU(gnu) / CPU(intel) / GPU(intel))
Gromacs-2020.7 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
Gromacs-2020.6 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
Gromacs-2020.4 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
Gromacs-2020.2 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
Gromacs-2019.6 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
Gromacs-2019.4 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
Gromacs-2019.2 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
Gromacs-2018.8 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
Gromacs-2018.7 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
Gromacs-2018.6 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
Gromacs-2018.3 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
Gromacs-2018.1 (CPU(intel) / CPU(gcc))
Gromacs-2016.6 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
Gromacs-2016.5 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
Gromacs-5.1.5 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
LAMMPS-29Sep21 (CPU / CPU+GPU)
LAMMPS-29Oct20 (CPU / CPU+GPU)
LAMMPS-7Aug19 (CPU / CPU+GPU)
LAMMPS-22Aug18
LAMMPS-16Mar18 (CPU(intel) / GPU(intel) / CPU(gcc) / GPU(gcc))
Luscus-0.8.6
Molpro2021.3.1
Molpro2021.1.0
Molpro2020.1.2 (gcc / intel)
Molpro2019.2.3
Molpro2019.1.2
Molpro2018.2
Molpro2015.1-pl44
Molpro2015.1-pl33
Molpro2015.1-pl27
NAMD-2.13 (CPU / CPU+GPU)
NBO-7.0.7
NBO-7.0.2
NWChem-7.0.2
NWChem-6.8
OpenMolcas v21.10
OpenMolcas v20.10
OpenMolcas (2019/6/4)
OpenMPI-4.0.2 (gcc, intel)
OpenMPI-4.0.0 (gcc, intel)
OpenMPI-3.1.0 (gcc, intel)
OpenMPI-2.1.3 (gcc, intel)
PSI4-1.5
Python 3.9.9 (miniforge3)
Quantum Espresso 6.8 (CPU / GPU)
Quantum Espresso 6.7 (CPU / GPU)
Quantum ESPRESSO 6.5
Quantum ESPRESSO 6.3
Quantum ESPRESSO 5.4
Siesta-4.1.5 (MPI / OpenMP)
Siesta-4.0.2
VMD-1.9.3

Primergy RX300/CX2550 (ccpg)

UV2000 (ccuv)