HPC Hardware Efficiency for Quantum and Classical Molecular Dynamics View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

2015

AUTHORS

Vladimir V. Stegailov , Nikita D. Orekhov , Grigory S. Smirnov

ABSTRACT

Development of new HPC architectures proceeds faster than the corresponding adjustment of the algorithms for such fundamental mathematical models as quantum and classical molecular dynamics. There is the need for clear guiding criteria for the computational efficiency of a particular model on a particular hardware. LINPACK benchmark alone can no longer serve this role. In this work we consider a practical metric of the time-to-solution versus the computational peak performance of a given hardware system. In this metric we compare different hardware for the CP2K and LAMMPS software packages widely used for atomistic modeling. The metric considered can serve as a universal unambiguous scale that ranges different types of supercomputers. More... »

PAGES

469-473

Book

TITLE

Parallel Computing Technologies

ISBN

978-3-319-21908-0
978-3-319-21909-7

From Grant

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-3-319-21909-7_45

DOI

http://dx.doi.org/10.1007/978-3-319-21909-7_45

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1047380767


Indexing Status Check whether this publication has been indexed by Scopus and Web Of Science using the SN Indexing Status Tool
Incoming Citations Browse incoming citations for this publication using opencitations.net

JSON-LD is the canonical representation for SciGraph data.

TIP: You can open this SciGraph record using an external JSON-LD service: JSON-LD Playground Google SDTT

[
  {
    "@context": "https://springernature.github.io/scigraph/jsonld/sgcontext.json", 
    "about": [
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0802", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Computation Theory and Mathematics", 
        "type": "DefinedTerm"
      }, 
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/08", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Information and Computing Sciences", 
        "type": "DefinedTerm"
      }
    ], 
    "author": [
      {
        "affiliation": {
          "alternateName": "National Research University Higher School of Economics", 
          "id": "https://www.grid.ac/institutes/grid.410682.9", 
          "name": [
            "Joint Institute for High Temperatures of RAS", 
            "Moscow Institute of Physics and Technology", 
            "National Research University Higher School of Economics"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Stegailov", 
        "givenName": "Vladimir V.", 
        "id": "sg:person.013675326625.36", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.013675326625.36"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Moscow Institute of Physics and Technology", 
          "id": "https://www.grid.ac/institutes/grid.18763.3b", 
          "name": [
            "Joint Institute for High Temperatures of RAS", 
            "Moscow Institute of Physics and Technology"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Orekhov", 
        "givenName": "Nikita D.", 
        "id": "sg:person.013333100701.56", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.013333100701.56"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Moscow Institute of Physics and Technology", 
          "id": "https://www.grid.ac/institutes/grid.18763.3b", 
          "name": [
            "Joint Institute for High Temperatures of RAS", 
            "Moscow Institute of Physics and Technology"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Smirnov", 
        "givenName": "Grigory S.", 
        "id": "sg:person.01176201755.87", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01176201755.87"
        ], 
        "type": "Person"
      }
    ], 
    "citation": [
      {
        "id": "https://doi.org/10.1016/j.carbon.2015.02.049", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1006699074"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/j.carbon.2015.02.049", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1006699074"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/978-3-642-38750-0_1", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1017414316", 
          "https://doi.org/10.1007/978-3-642-38750-0_1"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1371/journal.pone.0095390", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1025786221"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/j.sbi.2013.12.006", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1035629060"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/j.parco.2004.12.004", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1037678109"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1088/1742-6596/46/1/038", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1051989753"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1021/jz401669d", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1056135264"
        ], 
        "type": "CreativeWork"
      }
    ], 
    "datePublished": "2015", 
    "datePublishedReg": "2015-01-01", 
    "description": "Development of new HPC architectures proceeds faster than the corresponding adjustment of the algorithms for such fundamental mathematical models as quantum and classical molecular dynamics. There is the need for clear guiding criteria for the computational efficiency of a particular model on a particular hardware. LINPACK benchmark alone can no longer serve this role. In this work we consider a practical metric of the time-to-solution versus the computational peak performance of a given hardware system. In this metric we compare different hardware for the CP2K and LAMMPS software packages widely used for atomistic modeling. The metric considered can serve as a universal unambiguous scale that ranges different types of supercomputers.", 
    "editor": [
      {
        "familyName": "Malyshkin", 
        "givenName": "Victor", 
        "type": "Person"
      }
    ], 
    "genre": "chapter", 
    "id": "sg:pub.10.1007/978-3-319-21909-7_45", 
    "inLanguage": [
      "en"
    ], 
    "isAccessibleForFree": false, 
    "isFundedItemOf": [
      {
        "id": "sg:grant.4896888", 
        "type": "MonetaryGrant"
      }
    ], 
    "isPartOf": {
      "isbn": [
        "978-3-319-21908-0", 
        "978-3-319-21909-7"
      ], 
      "name": "Parallel Computing Technologies", 
      "type": "Book"
    }, 
    "name": "HPC Hardware Efficiency for Quantum and Classical Molecular Dynamics", 
    "pagination": "469-473", 
    "productId": [
      {
        "name": "doi", 
        "type": "PropertyValue", 
        "value": [
          "10.1007/978-3-319-21909-7_45"
        ]
      }, 
      {
        "name": "readcube_id", 
        "type": "PropertyValue", 
        "value": [
          "e1b5021bb257dbf96e311de41c1737c9455fab3f22f7cf42d18a6dbfdc4124d2"
        ]
      }, 
      {
        "name": "dimensions_id", 
        "type": "PropertyValue", 
        "value": [
          "pub.1047380767"
        ]
      }
    ], 
    "publisher": {
      "location": "Cham", 
      "name": "Springer International Publishing", 
      "type": "Organisation"
    }, 
    "sameAs": [
      "https://doi.org/10.1007/978-3-319-21909-7_45", 
      "https://app.dimensions.ai/details/publication/pub.1047380767"
    ], 
    "sdDataset": "chapters", 
    "sdDatePublished": "2019-04-15T19:12", 
    "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
    "sdPublisher": {
      "name": "Springer Nature - SN SciGraph project", 
      "type": "Organization"
    }, 
    "sdSource": "s3://com-uberresearch-data-dimensions-target-20181106-alternative/cleanup/v134/2549eaecd7973599484d7c17b260dba0a4ecb94b/merge/v9/a6c9fde33151104705d4d7ff012ea9563521a3ce/jats-lookup/v90/0000000001_0000000264/records_8684_00000272.jsonl", 
    "type": "Chapter", 
    "url": "http://link.springer.com/10.1007/978-3-319-21909-7_45"
  }
]
 

Download the RDF metadata as:  json-ld nt turtle xml License info

HOW TO GET THIS DATA PROGRAMMATICALLY:

JSON-LD is a popular format for linked data which is fully compatible with JSON.

curl -H 'Accept: application/ld+json' 'https://scigraph.springernature.com/pub.10.1007/978-3-319-21909-7_45'

N-Triples is a line-based linked data format ideal for batch operations.

curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1007/978-3-319-21909-7_45'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/978-3-319-21909-7_45'

RDF/XML is a standard XML format for linked data.

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/978-3-319-21909-7_45'


 

This table displays all metadata directly associated to this object as RDF triples.

109 TRIPLES      23 PREDICATES      34 URIs      20 LITERALS      8 BLANK NODES

Subject Predicate Object
1 sg:pub.10.1007/978-3-319-21909-7_45 schema:about anzsrc-for:08
2 anzsrc-for:0802
3 schema:author N517dd1985048479e9f65b0e555d114c5
4 schema:citation sg:pub.10.1007/978-3-642-38750-0_1
5 https://doi.org/10.1016/j.carbon.2015.02.049
6 https://doi.org/10.1016/j.parco.2004.12.004
7 https://doi.org/10.1016/j.sbi.2013.12.006
8 https://doi.org/10.1021/jz401669d
9 https://doi.org/10.1088/1742-6596/46/1/038
10 https://doi.org/10.1371/journal.pone.0095390
11 schema:datePublished 2015
12 schema:datePublishedReg 2015-01-01
13 schema:description Development of new HPC architectures proceeds faster than the corresponding adjustment of the algorithms for such fundamental mathematical models as quantum and classical molecular dynamics. There is the need for clear guiding criteria for the computational efficiency of a particular model on a particular hardware. LINPACK benchmark alone can no longer serve this role. In this work we consider a practical metric of the time-to-solution versus the computational peak performance of a given hardware system. In this metric we compare different hardware for the CP2K and LAMMPS software packages widely used for atomistic modeling. The metric considered can serve as a universal unambiguous scale that ranges different types of supercomputers.
14 schema:editor N09d95f7a6dff436c898d2533fab3fa91
15 schema:genre chapter
16 schema:inLanguage en
17 schema:isAccessibleForFree false
18 schema:isPartOf N7758c3ce5f5b4d6f908845cc5773a678
19 schema:name HPC Hardware Efficiency for Quantum and Classical Molecular Dynamics
20 schema:pagination 469-473
21 schema:productId N14b488b96afd4580a9243a53943386f1
22 N552feb7a0d234b529a46757e7416bcc1
23 Nd0bf388465a944f6aabfd9051ce8fdaf
24 schema:publisher N325898ddf4264ed19f9050850863e591
25 schema:sameAs https://app.dimensions.ai/details/publication/pub.1047380767
26 https://doi.org/10.1007/978-3-319-21909-7_45
27 schema:sdDatePublished 2019-04-15T19:12
28 schema:sdLicense https://scigraph.springernature.com/explorer/license/
29 schema:sdPublisher N6c7d9f93875b484484baaff33e262241
30 schema:url http://link.springer.com/10.1007/978-3-319-21909-7_45
31 sgo:license sg:explorer/license/
32 sgo:sdDataset chapters
33 rdf:type schema:Chapter
34 N09d95f7a6dff436c898d2533fab3fa91 rdf:first Nee4561722a82413386eb7b684c2f7efa
35 rdf:rest rdf:nil
36 N14b488b96afd4580a9243a53943386f1 schema:name doi
37 schema:value 10.1007/978-3-319-21909-7_45
38 rdf:type schema:PropertyValue
39 N207b7be35c86466f9ba740d73204d112 rdf:first sg:person.01176201755.87
40 rdf:rest rdf:nil
41 N325898ddf4264ed19f9050850863e591 schema:location Cham
42 schema:name Springer International Publishing
43 rdf:type schema:Organisation
44 N517dd1985048479e9f65b0e555d114c5 rdf:first sg:person.013675326625.36
45 rdf:rest N5678c5d1ab954304a2bb3a5394103e87
46 N552feb7a0d234b529a46757e7416bcc1 schema:name readcube_id
47 schema:value e1b5021bb257dbf96e311de41c1737c9455fab3f22f7cf42d18a6dbfdc4124d2
48 rdf:type schema:PropertyValue
49 N5678c5d1ab954304a2bb3a5394103e87 rdf:first sg:person.013333100701.56
50 rdf:rest N207b7be35c86466f9ba740d73204d112
51 N6c7d9f93875b484484baaff33e262241 schema:name Springer Nature - SN SciGraph project
52 rdf:type schema:Organization
53 N7758c3ce5f5b4d6f908845cc5773a678 schema:isbn 978-3-319-21908-0
54 978-3-319-21909-7
55 schema:name Parallel Computing Technologies
56 rdf:type schema:Book
57 Nd0bf388465a944f6aabfd9051ce8fdaf schema:name dimensions_id
58 schema:value pub.1047380767
59 rdf:type schema:PropertyValue
60 Nee4561722a82413386eb7b684c2f7efa schema:familyName Malyshkin
61 schema:givenName Victor
62 rdf:type schema:Person
63 anzsrc-for:08 schema:inDefinedTermSet anzsrc-for:
64 schema:name Information and Computing Sciences
65 rdf:type schema:DefinedTerm
66 anzsrc-for:0802 schema:inDefinedTermSet anzsrc-for:
67 schema:name Computation Theory and Mathematics
68 rdf:type schema:DefinedTerm
69 sg:grant.4896888 http://pending.schema.org/fundedItem sg:pub.10.1007/978-3-319-21909-7_45
70 rdf:type schema:MonetaryGrant
71 sg:person.01176201755.87 schema:affiliation https://www.grid.ac/institutes/grid.18763.3b
72 schema:familyName Smirnov
73 schema:givenName Grigory S.
74 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01176201755.87
75 rdf:type schema:Person
76 sg:person.013333100701.56 schema:affiliation https://www.grid.ac/institutes/grid.18763.3b
77 schema:familyName Orekhov
78 schema:givenName Nikita D.
79 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.013333100701.56
80 rdf:type schema:Person
81 sg:person.013675326625.36 schema:affiliation https://www.grid.ac/institutes/grid.410682.9
82 schema:familyName Stegailov
83 schema:givenName Vladimir V.
84 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.013675326625.36
85 rdf:type schema:Person
86 sg:pub.10.1007/978-3-642-38750-0_1 schema:sameAs https://app.dimensions.ai/details/publication/pub.1017414316
87 https://doi.org/10.1007/978-3-642-38750-0_1
88 rdf:type schema:CreativeWork
89 https://doi.org/10.1016/j.carbon.2015.02.049 schema:sameAs https://app.dimensions.ai/details/publication/pub.1006699074
90 rdf:type schema:CreativeWork
91 https://doi.org/10.1016/j.parco.2004.12.004 schema:sameAs https://app.dimensions.ai/details/publication/pub.1037678109
92 rdf:type schema:CreativeWork
93 https://doi.org/10.1016/j.sbi.2013.12.006 schema:sameAs https://app.dimensions.ai/details/publication/pub.1035629060
94 rdf:type schema:CreativeWork
95 https://doi.org/10.1021/jz401669d schema:sameAs https://app.dimensions.ai/details/publication/pub.1056135264
96 rdf:type schema:CreativeWork
97 https://doi.org/10.1088/1742-6596/46/1/038 schema:sameAs https://app.dimensions.ai/details/publication/pub.1051989753
98 rdf:type schema:CreativeWork
99 https://doi.org/10.1371/journal.pone.0095390 schema:sameAs https://app.dimensions.ai/details/publication/pub.1025786221
100 rdf:type schema:CreativeWork
101 https://www.grid.ac/institutes/grid.18763.3b schema:alternateName Moscow Institute of Physics and Technology
102 schema:name Joint Institute for High Temperatures of RAS
103 Moscow Institute of Physics and Technology
104 rdf:type schema:Organization
105 https://www.grid.ac/institutes/grid.410682.9 schema:alternateName National Research University Higher School of Economics
106 schema:name Joint Institute for High Temperatures of RAS
107 Moscow Institute of Physics and Technology
108 National Research University Higher School of Economics
109 rdf:type schema:Organization
 




Preview window. Press ESC to close (or click here)


...