July 2, 2021 Presentation Open Access

Scemama, Anthony; de Oliveira Castro, Pablo; Valensi, Cedric; Jalby, William

JSON Export

{
  "files": [
    {
      "links": {
        "self": "https://zenodo.org/api/files/cf907d71-d03e-40b8-af6c-15e0ad1020b0/trex_isc.pdf"
      }, 
      "checksum": "md5:df7a0950dabd5393b3c90795f5d1fd54", 
      "bucket": "cf907d71-d03e-40b8-af6c-15e0ad1020b0", 
      "key": "trex_isc.pdf", 
      "type": "pdf", 
      "size": 6754763
    }
  ], 
  "owners": [
    18116
  ], 
  "doi": "10.5281/zenodo.5061984", 
  "stats": {
    "version_unique_downloads": 75.0, 
    "unique_views": 55.0, 
    "views": 72.0, 
    "version_views": 72.0, 
    "unique_downloads": 75.0, 
    "version_unique_views": 55.0, 
    "volume": 533626277.0, 
    "version_downloads": 79.0, 
    "downloads": 79.0, 
    "version_volume": 533626277.0
  }, 
  "links": {
    "doi": "https://doi.org/10.5281/zenodo.5061984", 
    "conceptdoi": "https://doi.org/10.5281/zenodo.5061983", 
    "bucket": "https://zenodo.org/api/files/cf907d71-d03e-40b8-af6c-15e0ad1020b0", 
    "conceptbadge": "https://zenodo.org/badge/doi/10.5281/zenodo.5061983.svg", 
    "html": "https://zenodo.org/record/5061984", 
    "latest_html": "https://zenodo.org/record/5061984", 
    "badge": "https://zenodo.org/badge/doi/10.5281/zenodo.5061984.svg", 
    "latest": "https://zenodo.org/api/records/5061984"
  }, 
  "conceptdoi": "10.5281/zenodo.5061983", 
  "created": "2021-07-02T14:57:02.206059+00:00", 
  "updated": "2021-07-22T14:42:54.073614+00:00", 
  "conceptrecid": "5061983", 
  "revision": 4, 
  "id": 5061984, 
  "metadata": {
    "access_right_category": "success", 
    "doi": "10.5281/zenodo.5061984", 
    "description": "<p>&nbsp; &nbsp; TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;&nbsp;</p>\n\n<p><br>\n&nbsp; &nbsp; The TREX[1] European Center of Excellence focuses on high accuracy quantum<br>\n&nbsp; &nbsp; mechanical methods, essential in many different fields of application such as<br>\n&nbsp; &nbsp; new material design or photochemistry. Among these methods, Quantum Monte Carlo<br>\n&nbsp; &nbsp; (QMC) approaches are particularly well adapted to exascale architectures.<br>\n&nbsp; &nbsp; Our ambition is to the help the community take advantage of exascale machines<br>\n&nbsp; &nbsp; through the use of our HPC software.</p>\n\n<p>&nbsp; &nbsp; We will review in the presentation progress along the three following axes:</p>\n\n<p>&nbsp; &nbsp; * TREXIO[2]: A common I/O library and file format for easily exchanging data between<br>\n&nbsp; &nbsp; applications, facilitating high-throughput computing workflows,</p>\n\n<p>&nbsp; &nbsp; * QMCkl[3]: A library of computational kernels specific to QMC applications<br>\n&nbsp; &nbsp; written together by QMC and HPC experts, taking advantage of both CPUs and GPUs,</p>\n\n<p>&nbsp; &nbsp; * An integrated workflow including performance analysis (MAQAO[4]) and numerical<br>\n&nbsp; &nbsp; accuracy measurements (Verificarlo[5]) to be used for the development of QMC<br>\n&nbsp; &nbsp; kernels and more generally for improving the applications. In particular, we<br>\n&nbsp; &nbsp; plan to identify the best performance usage of QMCkl and also to adjust the<br>\n&nbsp; &nbsp; performance with numerical precision requirements.</p>\n\n<p>&nbsp; &nbsp; ------------------------------------</p>\n\n<p>&nbsp; &nbsp; [1] https://trex-coe.eu<br>\n&nbsp; &nbsp; [2] https://github.com/trex-coe/trexio<br>\n&nbsp; &nbsp; [3] https://trex-coe.github.io/qmckl<br>\n&nbsp; &nbsp; [4] https://www.maqao.org<br>\n&nbsp; &nbsp; [5] https://github.com/verificarlo</p>\n\n<p>&nbsp; &nbsp; ------------------------------------<br>\n&nbsp;</p>", 
    "language": "eng", 
    "title": "TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations", 
    "license": {
      "id": "CC-BY-4.0"
    }, 
    "relations": {
      "version": [
        {
          "count": 1, 
          "index": 0, 
          "parent": {
            "pid_type": "recid", 
            "pid_value": "5061983"
          }, 
          "is_last": true, 
          "last_child": {
            "pid_type": "recid", 
            "pid_value": "5061984"
          }
        }
      ]
    }, 
    "grants": [
      {
        "code": "952165", 
        "links": {
          "self": "https://zenodo.org/api/grants/10.13039/501100000780::952165"
        }, 
        "title": "Targeting Real chemical accuracy at the EXascale", 
        "acronym": "TREX", 
        "program": "H2020", 
        "funder": {
          "doi": "10.13039/501100000780", 
          "acronyms": [], 
          "name": "European Commission", 
          "links": {
            "self": "https://zenodo.org/api/funders/10.13039/501100000780"
          }
        }
      }
    ], 
    "communities": [
      {
        "id": "trex"
      }
    ], 
    "publication_date": "2021-07-02", 
    "creators": [
      {
        "orcid": "0000-0003-4955-7136", 
        "affiliation": "CNRS", 
        "name": "Scemama, Anthony"
      }, 
      {
        "affiliation": "University of Versailles", 
        "name": "de Oliveira Castro, Pablo"
      }, 
      {
        "affiliation": "University of Versailles", 
        "name": "Valensi, Cedric"
      }, 
      {
        "affiliation": "University of Versailles", 
        "name": "Jalby, William"
      }
    ], 
    "meeting": {
      "acronym": "ISC2021", 
      "dates": "2 July 2021", 
      "session": "virtual PRACE booth", 
      "title": "International Supercomputing Conference"
    }, 
    "access_right": "open", 
    "resource_type": {
      "type": "presentation", 
      "title": "Presentation"
    }, 
    "related_identifiers": [
      {
        "scheme": "doi", 
        "identifier": "10.5281/zenodo.5061983", 
        "relation": "isVersionOf"
      }
    ]
  }
}