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。

Apollo 2000/6500 Gen10 Plus (ccap; 2023/2~)
CPU: AMD EPYC 7763, GPU: NVIDIA A100 NVLink 80 GB, OS: Rocky Linux 8
AlphaFold 2.3.2
AlphaFold 2.3.1
AMBER24-up1 (AmberTools24-up2)
AMBER22-up4 (AmberTools23-up4)
AMBER22-up1 (AmberTools22-up4)
AMBER20-up13
AutoDock-GPU v1.5.3
ColabFold 1.5.5 (local DB)
CP2K 2024.3
CP2K 2024.2
CP2K 2023.1
CP2K 9.1
CREST 3.0.1
Dalton 2020.1
DFTB+ 23.1 (MPI / OpenMP)
DIRAC 23.0
DIRAC 19.0
FFmpeg 6.1GAMESS 2024R2
GAMESS 2023R2
GAMESS 2022R2
GAMESS 2021R1
GENESIS 2.1.2 (CPU / GPU)
GENESIS 2.0.3 (CPU / GPU)
Gromacs 2024.4 (CPU / GPU)
Gromacs 2024.2 (CPU / GPU)
Gromacs 2023.5 (CPU / GPU)
Gromacs 2023.4 (CPU / GPU)
Gromacs 2023.2 (CPU / GPU)
Gromacs 2022.6 (CPU / GPU)
Gromacs 2022.4 (CPU / GPU)
Gromacs 2021.7 (CPU / GPU)
Gromacs 2021.6 (CPU / GPU)
Gromacs 2021.4 (CPU / GPU)
Gromacs 2016.6 (CPU)iMolpro 1.0.1
LAMMPS 29Aug2024 (GCC / Intel / GPU)LAMMPS 2Aug23 (GCC / Intel / GPU)LAMMPS-23Jun22 Update 2 (CPU / GPU)Intel MPI version (CPU / GPU)LAMMPS-29Sep21 (CPU / GPU)
Update 3: Intel MPI version (CPU / GPU)
Luscus 0.8.6
Molpro 2024.2.0
Molpro 2024.1.0
Molpro 2023.2.0
Molpro 2023.1.0
Molpro 2022.3.0 (Open MPI / MVAPICH)
Molpro 2022.2.2
Molpro 2021.3.1
Molpro 2015.1.44
NAMD 3.0.1 (MPI / SMP / SMP+CUDA)
NAMD 3.0 (MPI / SMP / SMP+CUDA)
NAMD 3.0b7 (MPI / SMP / SMP+CUDA)
NAMD 3.0b6 (MPI / SMP / SMP+CUDA)
NAMD 3.0b2 (GPU)NAMD 2.14 (CPU / GPU)NWChem 7.2.2 (CPU / GPU)
NWChem 7.0.2
NWChem 6.8 (for reactionplus)
OpenMolcas v23.06
OpenMolcas v22.10
OpenMolcas v21.10
Open MPI 4.1.6
Open MPI 3.1.6 (GCC)
ProteinMPNN (2023/10/25)
PSI4-1.9.1
PSI4-1.7
Quantum Espresso 7.3 (CPU / GPU)
Quantum Espresso 7.2 (CPU / GPU)
Quantum Espresso 6.8 (CPU / GPU)
RFdiffusion (2023/10/25)
Siesta 5.0.1 (OpenMPI / IntelMPI)
Siesta 5.0.0 (OpenMPI / IntelMPI)
Siesta 4.1.5 (MPI / OpenMP)xtb 6.7.0xtb 6.5.1

LX 406Rh-2/110Rh-1/108Th-4G (cclx; ~2022/9)
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-up0Amber18-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