Installation Details of Applications/Libraries

[Caution] Please confirm the software license whether you can use it outside your laboratory.

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)
  • Intel MPI version (CPU / GPU)
• LAMMPS-29Sep21 (CPU / GPU)
  • Update 3: Intel MPI version (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 (May 13, 2020)
• Anaconda3-2019.03 (Jul. 3, 2019)
• Anaconda2-2019.03 (Jul. 4, 2019)
• 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 (June 4, 2019)
• 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