{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,28]],"date-time":"2026-01-28T20:30:07Z","timestamp":1769632207780,"version":"3.49.0"},"reference-count":102,"publisher":"American Chemical Society (ACS)","issue":"4","license":[{"start":{"date-parts":[[2020,4,8]],"date-time":"2020-04-08T00:00:00Z","timestamp":1586304000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,4,8]],"date-time":"2020-04-08T00:00:00Z","timestamp":1586304000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,4,8]],"date-time":"2020-04-08T00:00:00Z","timestamp":1586304000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000006","name":"Office of Naval Research","doi-asserted-by":"publisher","award":["N00014-16-1-2557"],"award-info":[{"award-number":["N00014-16-1-2557"]}],"id":[{"id":"10.13039\/100000006","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100007523","name":"Division of Advanced Cyberinfrastructure","doi-asserted-by":"publisher","award":["ACI-1450179"],"award-info":[{"award-number":["ACI-1450179"]}],"id":[{"id":"10.13039\/100007523","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000003","name":"Boeing","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100000003","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2020,4,27]]},"DOI":"10.1021\/acs.jcim.9b01152","type":"journal-article","created":{"date-parts":[[2020,4,8]],"date-time":"2020-04-08T21:24:13Z","timestamp":1586381053000},"page":"2126-2137","source":"Crossref","is-referenced-by-count":30,"title":["TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations"],"prefix":"10.1021","volume":"60","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8808-6886","authenticated-orcid":true,"given":"Stefan","family":"Seritan","sequence":"first","affiliation":[{"name":"Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, United States"},{"name":"SLAC National Accelerator Laboratory, Menlo Park, California 94305, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3531-5857","authenticated-orcid":true,"given":"Keiran","family":"Thompson","sequence":"additional","affiliation":[{"name":"Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, United States"},{"name":"SLAC National Accelerator Laboratory, Menlo Park, California 94305, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4798-8947","authenticated-orcid":true,"given":"Todd J.","family":"Mart\u00ednez","sequence":"additional","affiliation":[{"name":"Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, United States"},{"name":"SLAC National Accelerator Laboratory, Menlo Park, California 94305, United States"}]}],"member":"316","published-online":{"date-parts":[[2020,4,8]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/ct700268q"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/ct800526s"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/ct9003004"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/jz200697c"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/jp307741u"},{"key":"ref6\/cit6","unstructured":"University, S. XStream @ Stanford Research Computing Center. http:\/\/xstream.stanford.edu\/ (accessed 2019-12-11)."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","unstructured":"Vazhkudai, S. S.; de Supinski, B. R.; Bland, A. S.; Geist, A.; Sexton, J.; Kahle, J.; Zimmer, C. J.; Atchley, S.; Oral, S.; Maxwell, D. E.; Larrea, V. G. V.; Bertsch, A.; Goldstone, R.; Joubert, W.; Chambreau, C.; Appelhans, D.; Blackmore, R.; Casses, B.; Chochia, G.; Davison, G.; Ezell, M. A.; Gooding, T.; Gonsiorowski, E.; Grinberg, L.; Hanson, B.; Hartner, B.; Karlin, I.; Leininger, M. L.; Leverman, D.; Marroquin, C.; Moody, A.; Ohmacht, M.; Pankajakshan, R.; Pizzano, F.; Rogers, J. H.; Rosenburg, B.; Schmidt, D.; Shankar, M.; Wang, F.; Watson, P.; Walkup, B.; Weems, L. D.; Yin, J. The Design, Deployment, and Evaluation of the CORAL Pre-Exascale Systems. In  SC18: International Conference for High Performance Computing, Networking, Storage and Analysis; Institute of Electrical and Electronics Engineers (IEEE): Dallas, TX, US, 2018; pp 661\u2013672.","DOI":"10.1109\/SC.2018.00055"},{"key":"ref8\/cit8","unstructured":"Centre,\nS. N. S. Piz Daint. https:\/\/www.cscs.ch\/computers\/piz-daint\/ (accessed 2019-05-20)."},{"key":"ref9\/cit9","unstructured":"Infrastructure, A. B. C. About ABCI: Computing Resources. https:\/\/abci.ai\/en\/about_abci\/computing_resource.html (accessed 2019-05-20)."},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.future.2008.12.001"},{"key":"ref11\/cit11","doi-asserted-by":"crossref","unstructured":"Mell, P.; Grance, T. The NIST Definition of Cloud Computing; Special Publication 800-145; National Institute of Standards and Technology: Gaithersburg, MD, 2011; pp 1\u20133.","DOI":"10.6028\/NIST.SP.800-145"},{"key":"ref12\/cit12","unstructured":"Amazon Web Services, I.  Amazon Elastic Compute Cloud. https:\/\/aws.amazon.com\/ec2\/ (accessed 2019-04-09)."},{"key":"ref13\/cit13","unstructured":"Docker, I. Docker. https:\/\/www.docker.com\/ (accessed 2018-04-30)."},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1145\/2898442.2898444"},{"key":"ref15\/cit15","unstructured":"Kubernetes, T. Kubernetes. https:\/\/kubernetes.io\/ (accessed 2018-05-02)."},{"key":"ref16\/cit16","unstructured":"Amazon Web Services, I. Amazon Elastic Kubernetes Service. https:\/\/aws.amazon.com\/eks\/ (accessed 2019-04-09)."},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0177459"},{"key":"ref18\/cit18","unstructured":"SchedMD SLURM Workload Manager. https:\/\/slurm.schedmd.com\/ (accessed 2018-04-30)."},{"key":"ref19\/cit19","unstructured":"Project, O. G. S. Open Grid Scheduler\/Grid Engine. http:\/\/gridscheduler.sourceforge.net\/ (accessed 2018-05-02)."},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/pr800970z"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/pr300561q"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.4137\/EBO.S6259"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-11-259"},{"key":"ref24\/cit24","unstructured":"Yelick, K.; Coghlan, S.; Draney, B.; Canon, R. S.; Staff, M.; Ramakrishnan, L.; Scovel, A.; Sakrejda, I.; Liu, A.; Campbell, S.; Zbiegiel, P. T.; Declerck, T.; Rich, P.; Wright, N. J.; Bradshaw, R.; Cholia, S.; Winkler, L.; Shalf, J.; Wilkening, J.; Wasserman, H.; Desai, N.; Victor, K. M.; Shucai, M.; Keith, X.; Nathan, J.; Mitchell, M.; Broughton, J.; Guantonio, M. A.; Fadikra, Z.; Lester, L. J.; Ghoshal, D.; Holohann, E.; Dede, E.; Stacey, T.; Govindaraju, M.; West, G. A.; Gunter, D.; Allcock, W. E.; Skinner, D.; Thomas, R.; Bhatia, K.; Nordberg, H.; Lu, W.; Pershey, E. R.; Morozov, V.; Gannon, D.; Bell, G.; Dale, N.; Wu, T. K. J.; Tierney, B.; Toonen, B.; Sim, A.; Kumaran, K.; Kalyanraman, A.; Kocher, M.; Olson, D.; Balewski, J.; Collboration, S.; Vu, L.; Yao, Y.; Wylie, M.; Hules, J.; Bashor, J. The Magellan Report on Cloud Computing for Science; CSO 23179; Office of Advanced Scientific Computing Research: 2011; pp 1\u2013138."},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.22323\/1.093.0004"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1088\/1742-6596\/664\/2\/022038"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.3938\/jkps.59.761"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.3389\/fninf.2015.00024"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1007\/s12021-016-9315-8"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23882"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24997"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ci500580y"},{"key":"ref33\/cit33","unstructured":"Software,\nO. S. Orion. https:\/\/www.eyesopen.com\/orion (accessed 2019-05-08)."},{"key":"ref34\/cit34","unstructured":"Institute, M. S. S. The MolSSI Quantum Chemistry Archive. https:\/\/qcarchive.molssi.org\/ (accessed 2019-05-08)."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","unstructured":"Smith, D. G. A.; Altarawy, D.; Burns, L.; Welborn, M.; Naden, L. N.; Ward, L.; Ellis, S.; Crawford, T. The MolSSI QCArchive Project: An Open-Source Platform to Compute, Organize, and Share Quantum Chemistry Data.  ChemRxiv 2020, Preprint.https:\/\/chemrxiv.org\/articles\/The_MolSSI_QCArchive_Project_An_Open-Source_Platform_to_Compute_Organize_and_Share_Quantum_Chemistry_Data\/11908356\/1 (accessed 2020-04-15).","DOI":"10.26434\/chemrxiv.11908356"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1109\/TCC.2015.2404821"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1109\/IPDPSW.2014.97"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1145\/2462902.2462919"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1002147"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky379"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1038\/nbt.2028"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/9780470940105.ch10"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1109\/MC.2012.293"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1016\/j.future.2013.01.014"},{"key":"ref45\/cit45","unstructured":"Amazon Web Services,\nI. AWS Batch. https:\/\/aws.amazon.com\/batch\/ (accessed 2019-07-30)."},{"key":"ref46\/cit46","unstructured":"Tornado Authors, T. Tornado Web Server. http:\/\/www.tornadoweb.org\/en\/stable\/ (accessed 2018-04-30)."},{"key":"ref47\/cit47","unstructured":"Ronacher, A. Flask. http:\/\/flask.pocoo.org\/ (accessed 2018-05-01)."},{"key":"ref48\/cit48","unstructured":"Foundation, D. S. Django. https:\/\/www.djangoproject.com\/ (accessed 2018-05-01)."},{"key":"ref49\/cit49","unstructured":"Driessen, V. RQ. http:\/\/python-rq.org\/ (accessed 2018-05-01)."},{"key":"ref50\/cit50","unstructured":"RedisLabs.  REDIS. https:\/\/redis.io\/ (accessed 2018-04-30)."},{"key":"ref51\/cit51","unstructured":"Corporation, i.  ZeroMQ. http:\/\/zeromq.org\/ (accessed 2018-05-01)."},{"key":"ref52\/cit52","unstructured":"Solem, A. Celery: Distributed Task Queue. http:\/\/www.celeryproject.org\/ (accessed 2018-04-30)."},{"key":"ref53\/cit53","unstructured":"Pivotal Software, I. RabbitMQ. https:\/\/www.rabbitmq.com\/ (accessed\n2018-05-01)."},{"key":"ref54\/cit54","unstructured":"Movsisyan, M. Flower - Celery monitoring tool. https:\/\/flower.readthedocs.io\/en\/latest\/ (accessed 2018-05-01)."},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00423"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/jp0723665"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1117"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.82"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1331"},{"key":"ref60\/cit60","unstructured":"Google\nProtocol Buffers. https:\/\/developers.google.com\/protocol-buffers (accessed 2018-04-30)."},{"key":"ref61\/cit61","unstructured":"Corporation, N. NVIDIA GPU Cloud. https:\/\/www.nvidia.com\/en-us\/gpu-cloud\/ (accessed 2018-05-02)."},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1016\/B978-044451719-7\/50084-6"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1006\/jcph.1995.1039"},{"key":"ref65\/cit65","unstructured":"Corporation, N. nvidia-docker. https:\/\/github.com\/NVIDIA\/nvidia-docker (accessed 2018-05-02)."},{"key":"ref66\/cit66","unstructured":"Docker, I. Docker Compose. https:\/\/docs.docker.com\/compose\/ (accessed 2018-05-02)."},{"key":"ref67\/cit67","unstructured":"Docker, I. Swarm mode overview. https:\/\/docs.docker.com\/engine\/swarm\/ (accessed 2018-05-02)."},{"key":"ref68\/cit68","unstructured":"Docker, I. Docker Support for Kubernetes. https:\/\/www.docker.com\/kubernetes (accessed 2018-05-02)."},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/ci300415d"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.108.058301"},{"key":"ref71\/cit71","doi-asserted-by":"crossref","first-page":"140022","DOI":"10.1038\/sdata.2014.22","volume":"1","author":"Ramakrishnan R.","year":"2014","journal-title":"Sci. Data"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/ja902302h"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms13890"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-33."},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1063\/1.4866176"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevE.75.056707"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1063\/1.463137"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.5b05850"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.72.1124"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1063\/1.1323224"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.66.052301"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1063\/1.1329672"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.2099"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00830"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00544"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aat2731"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1145\/364338.364398"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.201402342"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1039\/C4FD00021H"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00419"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1021\/ar500229p"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP00492C"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1038\/374517a0"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(03)00024-X"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00171"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1201\/9781351036863-5"},{"key":"ref97\/cit97","unstructured":"Li, C.; Balaban, S.; Balaban, M.; Agrawal, M. Tesla V100 Server: On-Prem vs AWS Cost Comparison. https:\/\/lambdalabs.com\/blog\/8-v100-server-on-prem-vs-p3-instance-tco-analysis-cost-comparison\/ (accessed 2019-05-07)."},{"key":"ref98\/cit98","unstructured":"Seritan, S.; Thompson, K.; Mart\u00ednez, T. J. TeraChem Cloud. https:\/\/bitbucket.org\/mtzcloud\/terachem-cloud\/src\/master\/ (accessed 2019-05-20)."},{"key":"ref99\/cit99","unstructured":"Seritan, S.; Mart\u00ednez, T. J. Python TeraChem Protocol Buffer (TCPB) Client. https:\/\/bitbucket.org\/mtzcloud\/tcpb-python\/src\/master\/ (accessed 2019-05-20)."},{"key":"ref100\/cit100","unstructured":"Seritan, S.; Thompson, K.; Mart\u00ednez, T. J. Python TeraChem Cloud Client. https:\/\/bitbucket.org\/mtzcloud\/tcc-python\/src\/master\/ (accessed 2019-05-20)."},{"key":"ref101\/cit101","unstructured":"Seritan, S.; Thompson, K.; Mart\u00ednez, T. J. sseritan\/tccloud-celery. https:\/\/hub.docker.com\/r\/sseritan\/tccloud-celery (accessed 2019-08-01)."},{"key":"ref102\/cit102","unstructured":"Seritan, S.; Mart\u00ednez, T. J. sseritan\/tcpb-server. https:\/\/hub.docker.com\/r\/sseritan\/tcpb-server (accessed 2019-08-01)."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.9b01152","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T01:52:38Z","timestamp":1682473958000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.9b01152"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,4,8]]},"references-count":102,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2020,4,27]]}},"alternative-id":["10.1021\/acs.jcim.9b01152"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.9b01152","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,4,8]]}}}