{"id":"https://openalex.org/W2766575326","doi":"https://doi.org/10.1145/3144769.3144772","title":"Scalable In situ Analysis of Molecular Dynamics Simulations","display_name":"Scalable In situ Analysis of Molecular Dynamics Simulations","publication_year":2017,"publication_date":"2017-10-31","ids":{"openalex":"https://openalex.org/W2766575326","doi":"https://doi.org/10.1145/3144769.3144772","mag":"2766575326"},"language":"en","primary_location":{"id":"doi:10.1145/3144769.3144772","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3144769.3144772","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the In Situ Infrastructures on Enabling Extreme-Scale Analysis and Visualization","raw_type":"proceedings-article"},"type":"conference-paper","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5082548228","display_name":"Preeti Malakar","orcid":"https://orcid.org/0000-0002-7038-8712"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Preeti Malakar","raw_affiliation_strings":["Argonne National Laboratory"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060995859","display_name":"Chris Knight","orcid":"https://orcid.org/0000-0001-8432-0658"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Christopher Knight","raw_affiliation_strings":["Argonne National Laboratory"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086190700","display_name":"Todd Munson","orcid":"https://orcid.org/0000-0002-0030-3648"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Todd Munson","raw_affiliation_strings":["Argonne National Laboratory"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075500139","display_name":"Venkatram Vishwanath","orcid":"https://orcid.org/0000-0001-7248-6116"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Venkatram Vishwanath","raw_affiliation_strings":["Argonne National Laboratory"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010928934","display_name":"Michael E. Papka","orcid":"https://orcid.org/0000-0002-6418-5767"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael E. Papka","raw_affiliation_strings":["Argonne National Laboratory"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I1282105669"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"1","last_page":"6"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11181","display_name":"Advanced Data Storage Technologies","score":0.9991000294685364,"subfield":{"id":"https://openalex.org/subfields/1705","display_name":"Computer Networks and Communications"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11181","display_name":"Advanced Data Storage Technologies","score":0.9991000294685364,"subfield":{"id":"https://openalex.org/subfields/1705","display_name":"Computer Networks and Communications"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/1708","display_name":"Hardware and Architecture"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10715","display_name":"Distributed and Parallel Computing Systems","score":0.9958000183105469,"subfield":{"id":"https://openalex.org/subfields/1705","display_name":"Computer Networks and Communications"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.8197451829910278},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7853845953941345},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5091320872306824},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.49924445152282715},{"id":"https://openalex.org/keywords/distributed-computing","display_name":"Distributed computing","score":0.46080446243286133},{"id":"https://openalex.org/keywords/scale","display_name":"Scale (ratio)","score":0.426360547542572},{"id":"https://openalex.org/keywords/topology","display_name":"Topology (electrical circuits)","score":0.35989809036254883},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.3282579183578491},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.14319437742233276},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.08884230256080627},{"id":"https://openalex.org/keywords/operating-system","display_name":"Operating system","score":0.08393707871437073}],"concepts":[{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.8197451829910278},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7853845953941345},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5091320872306824},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.49924445152282715},{"id":"https://openalex.org/C120314980","wikidata":"https://www.wikidata.org/wiki/Q180634","display_name":"Distributed computing","level":1,"score":0.46080446243286133},{"id":"https://openalex.org/C2778755073","wikidata":"https://www.wikidata.org/wiki/Q10858537","display_name":"Scale (ratio)","level":2,"score":0.426360547542572},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.35989809036254883},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.3282579183578491},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.14319437742233276},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.08884230256080627},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.08393707871437073},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C119599485","wikidata":"https://www.wikidata.org/wiki/Q43035","display_name":"Electrical engineering","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3144769.3144772","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3144769.3144772","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the In Situ Infrastructures on Enabling Extreme-Scale Analysis and Visualization","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W157466847","https://openalex.org/W1036664989","https://openalex.org/W1505071416","https://openalex.org/W1519961275","https://openalex.org/W1830530917","https://openalex.org/W1961332808","https://openalex.org/W1966277182","https://openalex.org/W1976621909","https://openalex.org/W1994283137","https://openalex.org/W1998513618","https://openalex.org/W2005543816","https://openalex.org/W2019465613","https://openalex.org/W2028443395","https://openalex.org/W2029878928","https://openalex.org/W2034297532","https://openalex.org/W2036502262","https://openalex.org/W2041902442","https://openalex.org/W2051075107","https://openalex.org/W2075367503","https://openalex.org/W2078528030","https://openalex.org/W2098638772","https://openalex.org/W2108648154","https://openalex.org/W2113913767","https://openalex.org/W2118992966","https://openalex.org/W2120636454","https://openalex.org/W2136434791","https://openalex.org/W2140559445","https://openalex.org/W2141981986","https://openalex.org/W2168363974","https://openalex.org/W2260133378","https://openalex.org/W2340076492","https://openalex.org/W2412744095","https://openalex.org/W2499705876","https://openalex.org/W2562901785","https://openalex.org/W2566662818","https://openalex.org/W2614278871","https://openalex.org/W2746733957","https://openalex.org/W2746871167","https://openalex.org/W2952701590","https://openalex.org/W4231645643","https://openalex.org/W4238102692","https://openalex.org/W4240341142","https://openalex.org/W7010680306"],"related_works":["https://openalex.org/W2364921833","https://openalex.org/W2385146268","https://openalex.org/W1569389315","https://openalex.org/W2503642292","https://openalex.org/W2380023786","https://openalex.org/W2546696010","https://openalex.org/W1992741870","https://openalex.org/W2965967938","https://openalex.org/W3221668","https://openalex.org/W2040921949"],"abstract_inverted_index":{"Analysis":[0],"of":[1,30,37,57,62,81],"scientific":[2],"simulation":[3,43,74],"data":[4,49],"enables":[5],"scientists":[6],"to":[7],"glean":[8],"insight":[9],"from":[10],"simulations.":[11,67],"In":[12],"situ":[13],"analysis,":[14],"which":[15],"can":[16,27],"be":[17],"simultaneously":[18],"executed":[19],"with":[20],"the":[21,54,79],"simulation,":[22],"mitigates":[23],"I/O":[24],"bottlenecks":[25],"and":[26,59,75],"accelerate":[28],"discovery":[29],"new":[31],"phenomena.":[32],"However,":[33],"in":[34],"typical":[35],"modes":[36,61],"operation,":[38],"this":[39],"requires":[40],"either":[41],"stalling":[42],"during":[44],"analysis":[45],"phase":[46],"or":[47],"transferring":[48],"for":[50,73],"analysis.":[51,76],"We":[52,68,77],"study":[53],"scalability":[55],"challenges":[56],"time-":[58],"space-shared":[60],"analyzing":[63],"large-scale":[64],"molecular":[65],"dynamics":[66],"also":[69],"propose":[70],"topology-aware":[71],"mapping":[72],"demonstrate":[78],"benefits":[80],"our":[82],"approach":[83],"using":[84],"LAMMPS":[85],"code":[86],"on":[87],"two":[88],"supercomputers.":[89]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":2}],"updated_date":"2026-07-14T23:27:15.235271","created_date":"2025-10-10T00:00:00"}