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 6.1
- GAMESS 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)
- LAMMPS-29Sep21 (CPU / GPU)
- Luscus 0.8.6
- Molpro 2024.3.0
- 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 v24.10
- 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 6.7.0
- xtb 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-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