アプリケーションライブラリーの構築方法

Apollo 2000/6500 Gen10 Plus (ccap)

• AlphaFold 2.3.1
• AMBER22-up1
• AMBER20-up13
• CP2K 2023.1
• CP2K 9.1
• DIRAC 23.0
• DIRAC 19.0
• GAMESS 2022R2
• GAMESS 2021R1
• GENESIS 2.0.3 (CPU / GPU)
• Gromacs 2022.4 (CPU / GPU)
• Gromacs 2021.7 (CPU / GPU)
• Gromacs 2021.6 (CPU / GPU)
• Gromacs 2021.4 (CPU / GPU)
• LAMMPS-23Jun22 Update 2 (CPU / GPU)
  • Intel MPI version (CPU / GPU)
• LAMMPS-29Sep21 (CPU / GPU)
  • Update 3: Intel MPI version (CPU / GPU)
• Molpro 2022.3.0 (Open MPI / MVAPICH)
• Molpro 2022.2.2
• Molpro 2021.3.1
• Molpro 2015.1.44
• NAMD 3.0b2 (GPU)
• NAMD 2.14 (CPU / GPU)
• NWChem 7.0.2
• NWChem 6.8 (for reactionplus)
• OpenMolcas v22.10
• OpenMolcas v21.10
• PSI4-1.7
• Quantum Espreeso 7.2 (CPU / GPU)
• Quantum Espresso 6.8 (CPU / GPU)
• Siesta (MPI / OpenMP)

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
• Molpro2022.2.2
• 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)

• ABINIT-7.8.2
• Amber16-bf3
• Amber14-bf11
• Amber14-bf10
• Amber14-bf0
• Amber12-bf21
• Amber12-bf7
• Amber11-bf19
• AutoDock-4.2.6
• GAMESS-2017Apr20
• GAMESS-2014Dec05
• GAMESS-2013May01
• GAMESS-2012May01
• GENESIS-1.1.5 (CPU / GPU)
• GENESIS-1.1.1 (CPU / GPU)
• GENESIS-1.1.0 (CPU / GPU)
• Gromacs-2016.3 (CPU / GPU)
• Gromacs-2016.1 (CPU / GPU)
• Gromacs-5.1.4 (CPU / GPU)
• Gromacs-5.1.2 (CPU / GPU)
• Gromacs-5.0.6
• Gromacs-5.0.4
• Gromacs-5.0
• Gromacs-4.6.6
• Gromacs-4.6.5
• Gromacs-4.6.1
• Gromacs-4.5.5
• Molcas-8.2
• Molcas-8.0sp1
• Molcas-8.0
• Molpro2015.1-pl19
• Molpro2015.1-pl5
• Molpro2015.1-pl0
• Molpro2012.1-pl37
• Molpro2012.1-pl25
• Molpro2012.1-pl15
• NAMD-2.11
• NAMD-2.9
• PSI-4.0b5
• Quantum ESPRESSO-6.1
• Quantum ESPRESSO-5.1.1
• Quantum ESPRESSO-5.0.1
• SIESTA-3.1
• SMASH-2.2.0
• SMASH-2.1.0
• SMASH-2.0.0
• SMASH-1.1.0

UV2000 (ccuv)

• Amber16-bf3
• Amber14-bf10
• Amber14-bf0
• Amber12-bf21
• Amber12-bf7
• GAMESS-2017Apr20
• GAMESS-2014Dec05
• GAMESS-2013May01
• GAMESS-2012May01
• GEMESIS-1.1.5
• GENESIS-1.1.1
• GENESIS-1.1.0
• Gromacs-5.1.4
• Gromacs-5.1.2
• Gromacs-5.0.6
• Gromacs-5.0.4
• Gromacs-5.0
• Gromacs-4.6.6
• Gromacs-4.6.5
• Gromacs-4.5.5
• Molcas-8.2
• Molcas-8.0sp1
• Molcas-8.0
• Molpro2015.1-pl19
• Molpro2015.1-pl5
• Molpro2015.1-pl0
• Molpro2012.1-pl37
• Molpro2012.1-pl25
• Molpro2012.1-pl15
• PSI-4.0b5
• Quantum ESPRESSO-5.0.1
• SMASH-2.2.0
• SMASH-2.1.0
• SMASH-2.0.0
• SMASH-1.1.0