Lysozyme in water full (4 MPI processes)

Lysozyme in water full COMPSs application

Author

Javier Conejero

Publisher

Barcelona Supercomputing Center

License

https://spdx.org/licenses/Apache-2.0.html

Contents

• lysozyme_in_water_full.py
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  Format: text/plain
• complete_graph.svg
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  • image/svg+xml
  • Scalable Vector Graphics
• lysozyme_in_water_full_no_mpi.py
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  Format: text/plain
• lysozyme_in_water.py
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  Format: text/plain
• FULL.yaml
  Size: 645
  Format:
  • YAML
  • YAML
• launch_full.sh
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  Format: text/plain
• 1u3m.pdb
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• 1u3m.gro
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• 1u3m.top
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• 1u3m_newbox.gro
  Size: 82046
• 1u3m_solv.gro
  Size: 1837046
• ions.mdp
  Size: 1044
• 1u3m_ions.tpr
  Size: 1415196
• genion.group
  Size: 3
• 1u3m_solv_ions.gro
  Size: 1836965
• minim.mdp
  Size: 971
• 1u3m_em.tpr
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• 1u3m_em_energy.edr
  Size: 8976
• energy.selection
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• 1u3m_potential.xvg
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• 1u3m_potential.png
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• 1xyw.pdb
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• 1xyw.gro
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• 1xyw.top
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• 1xyw_newbox.gro
  Size: 80112
• 1xyw_solv.gro
  Size: 1845237
• 1xyw_ions.tpr
  Size: 1407844
• 1xyw_solv_ions.gro
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• 1xyw_em.tpr
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• 1xyw_em_energy.edr
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• 1xyw_potential.xvg
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• 1xyw_potential.png
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• 1aki.pdb
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• 1aki.gro
  Size: 98776
• 1aki.top
  Size: 577653
• 1aki_newbox.gro
  Size: 98776
• 1aki_solv.gro
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• 1aki_ions.tpr
  Size: 1387304
• 1aki_solv_ions.gro
  Size: 1726975
• 1aki_em.tpr
  Size: 1280044
• 1aki_em_energy.edr
  Size: 8976
• 1aki_potential.xvg
  Size: 2179
• 1aki_potential.png
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• job28_NEW.out
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• job28_NEW.err
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• job28_RESUBMITTED.out
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• job28_RESUBMITTED.err
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• job29_NEW.out
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• job29_NEW.err
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• job29_RESUBMITTED.out
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• job29_RESUBMITTED.err
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  Format: text/plain
• mem_nodes.svg
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  Format:
  • image/svg+xml
  • {"@id"=>"https://www.nationalarchives.gov.uk/PRONOM/fmt/91"}
• cpu_nodes.svg
  Size: 108617
  Format:
  • image/svg+xml
  • {"@id"=>"https://www.nationalarchives.gov.uk/PRONOM/fmt/91"}
• cpu.svg
  Size: 56946
  Format:
  • image/svg+xml
  • {"@id"=>"https://www.nationalarchives.gov.uk/PRONOM/fmt/91"}
• mem.svg
  Size: 57031
  Format:
  • image/svg+xml
  • {"@id"=>"https://www.nationalarchives.gov.uk/PRONOM/fmt/91"}
• cpu.svg
  Size: 53678
  Format:
  • image/svg+xml
  • {"@id"=>"https://www.nationalarchives.gov.uk/PRONOM/fmt/91"}
• mem.svg
  Size: 53286
  Format:
  • image/svg+xml
  • {"@id"=>"https://www.nationalarchives.gov.uk/PRONOM/fmt/91"}
• cpu.svg
  Size: 54824
  Format:
  • image/svg+xml
  • {"@id"=>"https://www.nationalarchives.gov.uk/PRONOM/fmt/91"}
• mem.svg
  Size: 53702
  Format:
  • image/svg+xml
  • {"@id"=>"https://www.nationalarchives.gov.uk/PRONOM/fmt/91"}
• compss-35526055.out
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• compss-35526055.err
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  Format: text/plain