AppTemp

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Contents

General Information

  • Application's name: Molecular Dynamics Study of Complex Systems (MDSCS)
  • Application's acronym: MDSCS
  • Virtual Research Community: VRC "Life Sciences"
  • Scientific contact: Dr. Armen Poghosyan, sicnas@sci.am
  • Technical contact: Dr. Hrachya Astsatryan, hrach@sci.am
  • Developers: National Academy of Sciences of the Republic of Armenia
  • Web site: ...

Short Description

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Problems Solved

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Scientific and Social Impact

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Collaborations

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Beneficiaries

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Number of users

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Development Plan

  • Concept: ...
  • Start of alpha stage: ...
  • Start of beta stage: ...
  • Start of testing stage: ...
  • Start of deployment stage: ...
  • Start of production stage: ...

Resource Requirements

  • Number of cores required for a single run: ...
  • Minimum RAM/core required: ...
  • Storage space during a single run: ...
  • Long-term data storage: ...
  • Total core hours required: ...

Technical Features and HP-SEE Implementation

  • Primary programming language: ...
  • Parallel programming paradigm: ...
  • Main parallel code: ...
  • Pre/post processing code: ...
  • Application tools and libraries: ...

Usage Example

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Infrastructure Usage

  • Home system: ...
    • Applied for access on: ...
    • Access granted on: ...
    • Achieved scalability: ... cores
  • Accessed production systems:
  1. ...
    • Applied for access on: ...
    • Access granted on: ...
    • Achieved scalability: ... cores
  2. ...
    • Applied for access on: ...
    • Access granted on: ...
    • Achieved scalability: ... cores
  • Porting activities: ...
  • Scalability studies: ...

Running on Several HP-SEE Centres

  • Benchmarking activities and results: ...
  • Other issues: ...

Achieved Results

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Publications

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Foreseen Activities

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