5. Usage of applications

Contents:

• 5.1. Applications
• 5.2. Gaussian
  • 5.2.1. Gaussian utilities
• 5.3. GaussView 6
• 5.4. AVS/Express Developer
• 5.5. Materials Studio
  • 5.5.1. Setting for Client PC’s hosts file
  • 5.5.2. SSH port forwarding to the license server and gateway server.
  • 5.5.3. How to set License server
  • 5.5.4. How to set Gateway
  • 5.5.5. How to execute
  • 5.5.6. How to execute CASTEP
  • 5.5.7. How to execute DMol3
  • 5.5.8. How to execute DFTB+
  • 5.5.9. How to execute FlexTS
  • 5.5.10. Confirming Job Status
  • 5.5.11. Canceling Job
• 5.6. CRYSTAL17
• 5.7. VASP 5
• 5.8. VASP 6
• 5.9. WIEN2k
• 5.10. ADF
• 5.11. ADF GUI
• 5.12. SIESTA
• 5.13. ABINIT
• 5.14. CPMD
• 5.15. QUANTUM ESPRESSO
• 5.16. LAMMPS
• 5.17. CP2K
• 5.18. Wannier90
• 5.19. GROMACS
• 5.20. TOMBO
• 5.21. OpenMX
• 5.22. SALMON
• 5.23. SMASH
• 5.24. ELK
• 5.25. ALAMODE
• 5.26. XCrySDen
• 5.27. Keras
  • 5.27.1. Preparing Container Image (Frontend Node)
  • 5.27.2. Job Script Format
  • 5.27.3. Example
  • 5.27.4. Reference
• 5.28. TensorFlow
  • 5.28.1. Preparing Container Image (Frontend Node)
  • 5.28.2. Job Script Format
  • 5.28.3. Example
  • 5.28.4. Reference
• 5.29. PyTorch
  • 5.29.1. Preparing Container Image (Frontend Node)
  • 5.29.2. Job Script Format
  • 5.29.3. Example
  • 5.29.4. Reference
• 5.30. Japanese-compatible TeX