{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T03:04:46Z","timestamp":1740107086421,"version":"3.37.3"},"reference-count":66,"publisher":"Springer Science and Business Media LLC","issue":"3","license":[{"start":{"date-parts":[[2023,10,3]],"date-time":"2023-10-03T00:00:00Z","timestamp":1696291200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2023,10,3]],"date-time":"2023-10-03T00:00:00Z","timestamp":1696291200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"funder":[{"DOI":"10.13039\/100002418","name":"Intel Corporation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100002418","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Silvaco"},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["ACI-1548562","EEC-0228390","EEC-1227110","EEC-0634750","OCI-0438246","OCI-0832623","OCI-0721680"],"award-info":[{"award-number":["ACI-1548562","EEC-0228390","EEC-1227110","EEC-0634750","OCI-0438246","OCI-0832623","OCI-0721680"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Engineering with Computers"],"published-print":{"date-parts":[[2024,6]]},"DOI":"10.1007\/s00366-023-01890-z","type":"journal-article","created":{"date-parts":[[2023,10,3]],"date-time":"2023-10-03T09:02:49Z","timestamp":1696323769000},"page":"1927-1942","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["General resource manager for computationally demanding scientific software (MARE)"],"prefix":"10.1007","volume":"40","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7240-2645","authenticated-orcid":false,"given":"Xinchen","family":"Guo","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"James","family":"Charles","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Namita","family":"Narendra","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gerhard","family":"Klimeck","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tillmann","family":"Kubis","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2023,10,3]]},"reference":[{"key":"1890_CR1","unstructured":"Performance development. https:\/\/www.top500.org\/statistics\/perfdevel\/. Accessed 28 Feb 2022"},{"key":"1890_CR2","doi-asserted-by":"publisher","first-page":"2055","DOI":"10.1007\/978-0-387-09766-4_157","volume-title":"Encyclopedia of parallel computing","author":"Y Robert","year":"2011","unstructured":"Robert Y, Shende S, Malony AD, Morris A, Spear W, Biersdorff S, Smith B, Wang D, Ricciuto D, Post W, Berry MW, Irigoin F, Yelick K, Graham SL, Hilfinger P, Bonachea D, Su J, Kamil A, Datta K, Colella P, Wen T, Dongarra J, Luszczek P, Bhatele A, Freudenberger SM, Diekert V, Muscholl A, Herlihy M, Moss JEB (2011) TOP500. Encyclopedia of parallel computing. Springer, Boston, pp 2055\u20132057. https:\/\/doi.org\/10.1007\/978-0-387-09766-4_157"},{"key":"1890_CR3","volume-title":"Supercomputing and the transformation of science","author":"WJ Kaufmann","year":"1992","unstructured":"Kaufmann WJ, Smarr LL (1992) Supercomputing and the transformation of science. W. H. Freeman & Co., New York"},{"key":"1890_CR4","doi-asserted-by":"publisher","DOI":"10.17226\/11148","volume-title":"Getting up to speed","author":"NR Council","year":"2004","unstructured":"Council NR, Sciences DEP, Board CST, Supercomputing CF, Patterson CA, Snir M, Graham SL (2004) Getting up to speed. National Academies Press, Washington. https:\/\/doi.org\/10.17226\/11148"},{"key":"1890_CR5","doi-asserted-by":"publisher","unstructured":"Watanabe, T.: The NEC SX-3 supercomputer system. In: COMPCON Spring \u201991 Digest of Papers. IEEE Comput. Soc. Press, pp 303\u2013308. https:\/\/doi.org\/10.1109\/CMPCON.1991.128822p","DOI":"10.1109\/CMPCON.1991.128822"},{"key":"1890_CR6","doi-asserted-by":"publisher","unstructured":"Gostin, G., Collard, J.-F., Collins, K.: The architecture of the HP Superdome shared-memory multiprocessor. In: Proceedings of the 19th annual international conference on supercomputing\u2014ICS \u201905. ACM Press, New York, p 239 (2005). https:\/\/doi.org\/10.1145\/1088149.1088181","DOI":"10.1145\/1088149.1088181"},{"key":"1890_CR7","unstructured":"Sterling T, Becker DJ, Savarese D, Dorband JE, Ranawake UA, Packer CV (1995) Beowulf: a parallel workstation for scientific computation. In: Proceedings of the 24th international conference on parallel processing. CRC Press, pp 11\u201314"},{"key":"1890_CR8","doi-asserted-by":"publisher","unstructured":"Kahle JA, Moreno J, Dreps D (2019) 2.1 Summit and Sierra: Designing AI\/HPC Supercomputers. In: 2019 IEEE international solid- state circuits conference\u2014(ISSCC), vol 2019-Febru. IEEE, San Francisco, CA, USA, pp 42\u201343. https:\/\/doi.org\/10.1109\/ISSCC.2019.8662426","DOI":"10.1109\/ISSCC.2019.8662426"},{"issue":"10","key":"1890_CR9","doi-asserted-by":"publisher","first-page":"1870","DOI":"10.1016\/j.cpc.2009.06.001","volume":"180","author":"N Tanabe","year":"2009","unstructured":"Tanabe N, Ichihashi Y, Nakayama H, Masuda N, Ito T (2009) Speed-up of hologram generation using ClearSpeed accelerator board. Comput Phys Commun 180(10):1870\u20131873. https:\/\/doi.org\/10.1016\/j.cpc.2009.06.001","journal-title":"Comput Phys Commun"},{"key":"1890_CR10","doi-asserted-by":"publisher","unstructured":"Sodani A (2015) Knights landing (KNL): 2nd Generation Intel\u00ae Xeon Phi processor. In: 2015 IEEE hot chips 27 symposium (HCS). IEEE, Cupertino, CA, USA, pp 1\u201324. https:\/\/doi.org\/10.1109\/HOTCHIPS.2015.7477467","DOI":"10.1109\/HOTCHIPS.2015.7477467"},{"issue":"2","key":"1890_CR11","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1109\/MCSE.2015.4","volume":"17","author":"JS Vetter","year":"2015","unstructured":"Vetter JS, Mittal S (2015) Opportunities for nonvolatile memory systems in extreme-scale high-performance computing. Comput Sci Eng 17(2):73\u201382. https:\/\/doi.org\/10.1109\/MCSE.2015.4","journal-title":"Comput Sci Eng"},{"key":"1890_CR12","doi-asserted-by":"publisher","unstructured":"Nitzberg B, Schopf JM, Jones JP (2004) PBS pro: grid computing and scheduling attributes, pp 183\u2013190. https:\/\/doi.org\/10.1007\/978-1-4615-0509-9_13","DOI":"10.1007\/978-1-4615-0509-9_13"},{"key":"1890_CR13","doi-asserted-by":"publisher","unstructured":"Yoo AB, Jette MA, Grondona M (2003) SLURM: simple Linux utility for resource management, pp 44\u201360. https:\/\/doi.org\/10.1007\/10968987_3","DOI":"10.1007\/10968987_3"},{"issue":"1","key":"1890_CR14","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1145\/3023362","volume":"14","author":"D Zivanovic","year":"2017","unstructured":"Zivanovic D, Pavlovic M, Radulovic M, Shin H, Son J, Mckee SA, Carpenter PM, Radojkovi\u0107 P, Ayguad\u00e9 E (2017) Main memory in HPC. ACM Trans Arch Code Optim 14(1):1\u201326. https:\/\/doi.org\/10.1145\/3023362","journal-title":"ACM Trans Arch Code Optim"},{"key":"1890_CR15","volume-title":"Operating system concepts","author":"A Silberschatz","year":"2003","unstructured":"Silberschatz A, Galvin PB, Gagne G (2003) Operating system concepts. Wiley, Hoboken"},{"key":"1890_CR16","volume-title":"Understanding the Linux Kernel","author":"DP Bovet","year":"2006","unstructured":"Bovet DP, Cesati M (2006) Understanding the Linux Kernel. O\u2019Reilly, Beijing"},{"key":"1890_CR17","unstructured":"Out-of-Memory (OOM) or Excessive Memory Usage. https:\/\/www.osc.edu\/documentation\/knowledge_base\/out_of_memory_oom_or_excessive_memory_usage. Accessed 02 Mar 2022"},{"key":"1890_CR18","unstructured":"STAMPEDE2. https:\/\/www.tacc.utexas.edu\/systems\/stampede2. Accessed 02 Mar 2022"},{"key":"1890_CR19","unstructured":"Overview of Halstead. https:\/\/www.rcac.purdue.edu\/compute\/halstead\/. Accessed 02 Mar 2022"},{"issue":"7","key":"1890_CR20","doi-asserted-by":"publisher","first-page":"365","DOI":"10.1145\/361011.361061","volume":"17","author":"DM Ritchie","year":"1974","unstructured":"Ritchie DM, Thompson K (1974) The UNIX time-sharing system. Commun ACM 17(7):365\u2013375. https:\/\/doi.org\/10.1145\/361011.361061","journal-title":"Commun ACM"},{"key":"1890_CR21","doi-asserted-by":"publisher","unstructured":"Ritchie DM (1980) The evolution of the unix time-sharing system, pp 25\u201335. https:\/\/doi.org\/10.1007\/3-540-09745-7_2","DOI":"10.1007\/3-540-09745-7_2"},{"issue":"2","key":"1890_CR22","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1145\/3013528","volume":"27","author":"A Pellegrini","year":"2017","unstructured":"Pellegrini A, Quaglia F (2017) A fine-grain time-sharing time warp system. ACM Trans Model Comput Simul 27(2):1\u201325. https:\/\/doi.org\/10.1145\/3013528","journal-title":"ACM Trans Model Comput Simul"},{"key":"1890_CR23","doi-asserted-by":"publisher","unstructured":"Wong CS, Tan IKT, Kumari RD, Lam JW, Fun W (2008) Fairness and interactive performance of O(1) and CFS Linux kernel schedulers. In: 2008 international symposium on information technology. IEEE, Kuala Lumpur, Malaysia, pp 1\u20138. https:\/\/doi.org\/10.1109\/ITSIM.2008.4631872","DOI":"10.1109\/ITSIM.2008.4631872"},{"key":"1890_CR24","doi-asserted-by":"publisher","unstructured":"Kim C, Huh J (2016) Fairness-oriented OS scheduling support for multicore systems. In: Proceedings of the 2016 international conference on supercomputing\u2014ICS \u201916. ACM Press, New York, pp 1\u201312. https:\/\/doi.org\/10.1145\/2925426.2926262","DOI":"10.1145\/2925426.2926262"},{"key":"1890_CR25","volume-title":"Linux kernel development. Developer\u2019s library","author":"R Love","year":"2005","unstructured":"Love R (2005) Linux kernel development. Developer\u2019s library. Pearson Education, UK"},{"issue":"3","key":"1890_CR26","doi-asserted-by":"publisher","first-page":"682","DOI":"10.1016\/j.future.2012.08.015","volume":"29","author":"G Juve","year":"2013","unstructured":"Juve G, Chervenak A, Deelman E, Bharathi S, Mehta G, Vahi K (2013) Characterizing and profiling scientific workflows. Futur Gener Comput Syst 29(3):682\u2013692. https:\/\/doi.org\/10.1016\/j.future.2012.08.015","journal-title":"Futur Gener Comput Syst"},{"key":"1890_CR27","doi-asserted-by":"publisher","unstructured":"Balaprakash P, Buntinas D, Chan A, Guha A, Gupta R, Narayanan SHK, Chien AA, Hovland P, Norris B (2013) Exascale workload characterization and architecture implications. In: 2013 IEEE international symposium on performance analysis of systems and software (ISPASS). IEEE, pp 120\u2013121. https:\/\/doi.org\/10.1109\/ISPASS.2013.6557153","DOI":"10.1109\/ISPASS.2013.6557153"},{"issue":"2\u20134","key":"1890_CR28","doi-asserted-by":"publisher","first-page":"485","DOI":"10.1016\/S0045-7825(99)00241-8","volume":"184","author":"B Hendrickson","year":"2000","unstructured":"Hendrickson B, Devine K (2000) Dynamic load balancing in computational mechanics. Comput Methods Appl Mech Eng 184(2\u20134):485\u2013500. https:\/\/doi.org\/10.1016\/S0045-7825(99)00241-8","journal-title":"Comput Methods Appl Mech Eng"},{"key":"1890_CR29","doi-asserted-by":"publisher","unstructured":"Frachtenberg E, Feitelson DG, Petrini F, Fernandez J (2003) Flexible coscheduling: mitigating load imbalance and improving utilization of heterogeneous resources. In: Proceedings international parallel and distributed processing symposium. IEEE Comput. Soc, p 10. https:\/\/doi.org\/10.1109\/IPDPS.2003.1213191","DOI":"10.1109\/IPDPS.2003.1213191"},{"key":"1890_CR30","doi-asserted-by":"publisher","first-page":"69","DOI":"10.1016\/j.future.2014.09.014","volume":"46","author":"W Chen","year":"2015","unstructured":"Chen W, Ferreira da Silva R, Deelman E, Sakellariou R (2015) Using imbalance metrics to optimize task clustering in scientific workflow executions. Future Gener Comput Syst 46:69\u201384. https:\/\/doi.org\/10.1016\/j.future.2014.09.014","journal-title":"Future Gener Comput Syst"},{"key":"1890_CR31","doi-asserted-by":"publisher","unstructured":"Tallent NR, Adhianto L, Mellor-Crummey JM (2010) Scalable identification of load imbalance in parallel executions using call path profiles. In: 2010 ACM\/IEEE international conference for high performance computing, networking, storage and analysis. IEEE, New Orleans, pp 1\u201311. https:\/\/doi.org\/10.1109\/SC.2010.47","DOI":"10.1109\/SC.2010.47"},{"key":"1890_CR32","doi-asserted-by":"publisher","first-page":"62","DOI":"10.12688\/f1000research.3-62.v2","volume":"3","author":"G Wilson","year":"2014","unstructured":"Wilson G (2014) Software carpentry: lessons learned. F1000Research 3:62. https:\/\/doi.org\/10.12688\/f1000research.3-62.v2","journal-title":"F1000Research"},{"issue":"2","key":"1890_CR33","doi-asserted-by":"publisher","first-page":"90","DOI":"10.1109\/MCSE.2018.021651343","volume":"20","author":"A Johanson","year":"2018","unstructured":"Johanson A, Hasselbring W (2018) Software engineering for computational science: past, present and future. Comput Sci Eng 20(2):90\u2013109. https:\/\/doi.org\/10.1109\/MCSE.2018.021651343","journal-title":"Comput Sci Eng"},{"key":"1890_CR34","doi-asserted-by":"publisher","unstructured":"Schmidberger M, Brugge B (2012) Need of software engineering methods for high performance computing applications. In: 2012 11th international symposium on parallel and distributed computing. IEEE, Munich, pp 40\u201346. https:\/\/doi.org\/10.1109\/ISPDC.2012.14","DOI":"10.1109\/ISPDC.2012.14"},{"key":"1890_CR35","doi-asserted-by":"publisher","unstructured":"Zhao Y, Hategan M, Clifford B, Foster I, von Laszewski G, Nefedova V, Raicu I, Stef-Praun T, Wilde M (2007) Swift: fast, reliable, loosely coupled parallel computation. In: 2007 IEEE congress on services (Services 2007). IEEE, Salt Lake City, pp 199\u2013206. https:\/\/doi.org\/10.1109\/SERVICES.2007.63","DOI":"10.1109\/SERVICES.2007.63"},{"key":"1890_CR36","doi-asserted-by":"publisher","unstructured":"Deelman E, Blythe J, Gil Y, Kesselman C, Koranda S, Lazzarini A, Mehta G, Papa MA, Vahi K (2004) Pegasus and the pulsar search: from metadata to execution on the grid, pp 821\u2013830. https:\/\/doi.org\/10.1007\/978-3-540-24669-5_107","DOI":"10.1007\/978-3-540-24669-5_107"},{"key":"1890_CR37","doi-asserted-by":"publisher","unstructured":"Litzkow MJ, Livny M, Mutka MW (1988) Condor-a hunter of idle workstations. In: Proceedings of the 8th international conference on distributed. IEEE Computer Society Press, pp 104\u2013111. https:\/\/doi.org\/10.1109\/DCS.1988.12507","DOI":"10.1109\/DCS.1988.12507"},{"issue":"2","key":"1890_CR38","doi-asserted-by":"publisher","first-page":"385","DOI":"10.1007\/s00366-017-0548-4","volume":"34","author":"SK Chimakurthi","year":"2018","unstructured":"Chimakurthi SK, Reuss S, Tooley M, Scampoli S (2018) ANSYS workbench system coupling: a state-of-the-art computational framework for analyzing multiphysics problems. Eng Comput 34(2):385\u2013411. https:\/\/doi.org\/10.1007\/s00366-017-0548-4","journal-title":"Eng Comput"},{"key":"1890_CR39","unstructured":"Pawlowski B, Juszczak C, Staubach P, Smith C, Lebel D, Hitz D (1994) NFS Version 3: design and implementation. In: USENIX summer 1994 technical conference (USENIX Summer 1994 Technical Conference). USENIX Association, Boston"},{"key":"1890_CR40","doi-asserted-by":"publisher","unstructured":"Braam P (2019). The Lustre storage architecture. https:\/\/doi.org\/10.48550\/arXiv.1903.01955","DOI":"10.48550\/arXiv.1903.01955"},{"key":"1890_CR41","unstructured":"Schmuck F, Haskin R (2002) GPFS: a shared-disk file system for large computing clusters. In: Proceedings of the 1st USENIX conference on file and storage technologies. FAST \u201902. USENIX Association, USA, p 19"},{"key":"1890_CR42","unstructured":"Inotify(7)-Linux manual page. https:\/\/man7.org\/linux\/man-pages\/man7\/inotify.7.html. Accessed 03 May 2022"},{"key":"1890_CR43","unstructured":"Fisher C (2022) Linux filesystem events with inotify. https:\/\/www.linuxjournal.com\/content\/linux-filesystem-events-inotify. Accessed 05 Mar 2022"},{"key":"1890_CR44","volume-title":"Effective C++ digital collection: 140 ways to improve your programming","author":"S Meyers","year":"2012","unstructured":"Meyers S (2012) Effective C++ digital collection: 140 ways to improve your programming. Pearson Education, Upper Saddle River"},{"key":"1890_CR45","doi-asserted-by":"publisher","unstructured":"Streng M (1996) Load balancing for computational fluid dynamics calculations, pp 145\u2013172. https:\/\/doi.org\/10.1007\/978-94-009-0271-8_4","DOI":"10.1007\/978-94-009-0271-8_4"},{"key":"1890_CR46","doi-asserted-by":"publisher","unstructured":"Pearce O, Gamblin T, de Supinski BR, Arsenlis T, Amato NM (2014) Load balancing n-body simulations with highly non-uniform density. In: Proceedings of the 28th ACM international conference on supercomputing. ACM, New York, pp 113\u2013122. https:\/\/doi.org\/10.1145\/2597652.2597659","DOI":"10.1145\/2597652.2597659"},{"key":"1890_CR47","unstructured":"Straka M (2023) Application scaling case study. https:\/\/bluewaters.ncsa.illinois.edu\/liferay-content\/document-library\/DocumentationDocuments\/Workshops\/New UserWorkshopMay2013\/Straka-WRF_Scaling.pdf. Accessed 17 Aug 2023"},{"issue":"2","key":"1890_CR48","doi-asserted-by":"publisher","first-page":"301","DOI":"10.15803\/ijnc.8.2_301","volume":"8","author":"TAJ Ouermi","year":"2018","unstructured":"Ouermi TAJ, Kirby RM, Berzins M (2018) Performance optimization strategies for WRF physics schemes used in weather modeling. Int J Network Comput 8(2):301\u2013327. https:\/\/doi.org\/10.15803\/ijnc.8.2_301","journal-title":"Int J Network Comput"},{"issue":"46","key":"1890_CR49","doi-asserted-by":"publisher","DOI":"10.1088\/1361-648X\/aa8f79","volume":"29","author":"P Giannozzi","year":"2017","unstructured":"...Giannozzi P, Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, DiStasio RA, Ferretti A, Floris A, Fratesi G, Fugallo G, Gebauer R, Gerstmann U, Giustino F, Gorni T, Jia J, Kawamura M, Ko H-Y, Kokalj A, K\u00fc\u00e7\u00fckbenli E, Lazzeri M, Marsili M, Marzari N, Mauri F, Nguyen NL, Nguyen H-V, Otero-de-la-Roza A, Paulatto L, Ponc\u00e9 S, Rocca D, Sabatini R, Santra B, Schlipf M, Seitsonen AP, Smogunov A, Timrov I, Thonhauser T, Umari P, Vast N, Wu X, Baroni S (2017) Advanced capabilities for materials modelling with Quantum ESPRESSO. J Phys Condens Matter 29(46):465901. https:\/\/doi.org\/10.1088\/1361-648X\/aa8f79","journal-title":"J Phys Condens Matter"},{"issue":"39","key":"1890_CR50","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/21\/39\/395502","volume":"21","author":"P Giannozzi","year":"2009","unstructured":"...Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Dal Corso A, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen AP, Smogunov A, Umari P, Wentzcovitch RM (2009) QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 21(39):395502. https:\/\/doi.org\/10.1088\/0953-8984\/21\/39\/395502","journal-title":"J Phys Condens Matter"},{"key":"1890_CR51","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1063\/5.0005082","volume":"152","author":"P Giannozzi","year":"2020","unstructured":"Giannozzi P, Baseggio O, Bonf\u00e0 P, Brunato D, Car R, Carnimeo I, Cavazzoni C, de Gironcoli S, Delugas P, Ferrari Ruffino F, Ferretti A, Marzari N, Timrov I, Urru A, Baroni S (2020) Q $$<$$scp$$>$$uantum$$<$$\/scp$$>$$ ESPRESSO toward the exascale. J Chem Phys 152:15. https:\/\/doi.org\/10.1063\/5.0005082","journal-title":"J Chem Phys"},{"key":"1890_CR52","first-page":"20","volume":"20","author":"G McCartney","year":"2014","unstructured":"McCartney G, Hacker T, Yang B (2014) Empowering faculty: a campus cyberinfrastructure strategy for research communities. Educause Rev 20:20","journal-title":"Educause Rev"},{"key":"1890_CR53","unstructured":"Affinito F (2016) QE, main strategies of parallelization and levels of parallelisms. https:\/\/hpc-forge.cineca.it\/files\/CoursesDev\/public\/2016\/Bologna\/Material_Science_codes_on_innovative_HPC_architectures\/CorsoMAX-PRACE-QE-Parallelization.pdf. Accessed 05 Mar 2022"},{"key":"1890_CR54","doi-asserted-by":"publisher","unstructured":"Iancu C, Hofmeyr S, Blagojevic F, Zheng Y (2010) Oversubscription on multicore processors. In: 2010 IEEE international symposium on parallel and distributed processing (IPDPS). IEEE, Atlanta, pp 1\u201311. https:\/\/doi.org\/10.1109\/IPDPS.2010.5470434","DOI":"10.1109\/IPDPS.2010.5470434"},{"key":"1890_CR55","unstructured":"QuantumNerd: Quantum-Espresso-Tutorial-2019. https:\/\/github.com\/quantumNerd\/Quantum-Espresso-Tutorial-2019-Projects\/blob\/master\/16_Si_vacancy_diffusion\/neb_cal_1_noCI\/si.supercell_3_neb.in. Accessed 17 Aug 2023"},{"issue":"22","key":"1890_CR56","doi-asserted-by":"publisher","first-page":"9978","DOI":"10.1063\/1.1323224","volume":"113","author":"G Henkelman","year":"2000","unstructured":"Henkelman G, J\u00f3nsson H (2000) Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J Chem Phys 113(22):9978\u20139985. https:\/\/doi.org\/10.1063\/1.1323224","journal-title":"J Chem Phys"},{"issue":"22","key":"1890_CR57","doi-asserted-by":"publisher","first-page":"9901","DOI":"10.1063\/1.1329672","volume":"113","author":"G Henkelman","year":"2000","unstructured":"Henkelman G, Uberuaga BP, J\u00f3nsson H (2000) A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J Chem Phys 113(22):9901\u20139904. https:\/\/doi.org\/10.1063\/1.1329672","journal-title":"J Chem Phys"},{"key":"1890_CR58","unstructured":"Input File Description Program: neb.x \/ NEB \/ Quantum ESPRESSO (version: 7.2). https:\/\/www.quantum-espresso.org\/Doc\/INPUT_NEB.html#idm88. Accessed 17 Aug 2023"},{"key":"1890_CR59","unstructured":"Overview of Gilbreth. https:\/\/www.rcac.purdue.edu\/knowledge\/gilbreth\/overview. Accessed 17 Aug 2023"},{"issue":"3","key":"1890_CR60","doi-asserted-by":"publisher","first-page":"247","DOI":"10.1021\/acsmaterialslett.9b00523","volume":"2","author":"J Charles","year":"2020","unstructured":"Charles J, Kais S, Kubis T (2020) Introducing open boundary conditions in modeling nonperiodic materials and interfaces: the impact of the periodicity assumption. ACS Mater Lett 2(3):247\u2013253. https:\/\/doi.org\/10.1021\/acsmaterialslett.9b00523","journal-title":"ACS Mater Lett"},{"key":"1890_CR61","unstructured":"Overview of Rice. https:\/\/www.rcac.purdue.edu\/compute\/rice\/. Accessed 05 Mar 2022"},{"issue":"5","key":"1890_CR62","doi-asserted-by":"publisher","first-page":"62","DOI":"10.1109\/MCSE.2014.80","volume":"16","author":"J Towns","year":"2014","unstructured":"Towns J, Cockerill T, Dahan M, Foster I, Gaither K, Grimshaw A, Hazlewood V, Lathrop S, Lifka D, Peterson GD, Roskies R, Scott JR, Wilkins-Diehr N (2014) XSEDE: accelerating scientific discovery. Comput Sci Eng 16(5):62\u201374. https:\/\/doi.org\/10.1109\/MCSE.2014.80","journal-title":"Comput Sci Eng"},{"key":"1890_CR63","unstructured":"Andrawis R, Bermeo JD, Charles J, Fang J, Fonseca J, He Y, Klimeck G, Jiang Z, Kubis T, Mejia D, Lemus D, Povolotskyi M, Rubiano SAP, Sarangapani P, Zeng L (2015) NEMO5: achieving high-end internode communication for performance projection beyond Moore\u2019s law. arXiv:1510.04686"},{"issue":"6","key":"1890_CR64","doi-asserted-by":"publisher","first-page":"1464","DOI":"10.1109\/TNANO.2011.2166164","volume":"10","author":"S Steiger","year":"2011","unstructured":"Steiger S, Povolotskyi M, Park H-H, Kubis T, Klimeck G (2011) NEMO5: a parallel multiscale nanoelectronics modeling tool. IEEE Trans Nanotechnol 10(6):1464\u20131474. https:\/\/doi.org\/10.1109\/TNANO.2011.2166164","journal-title":"IEEE Trans Nanotechnol"},{"key":"1890_CR65","volume-title":"Parallel programming in C with MPI and OpenMP","author":"MJ Quinn","year":"2003","unstructured":"Quinn MJ (2003) Parallel programming in C with MPI and OpenMP. McGraw-Hill Education Group, Dubuque"},{"key":"1890_CR66","doi-asserted-by":"publisher","unstructured":"Lu S, Park S, Seo E, Zhou Y (2008) Learning from mistakes: a comprehensive study on real world concurrency bug characteristics. In: Proceedings of the 13th international conference on architectural support for programming languages and operating systems. ASPLOS XIII, pp 329\u2013339. ACM, New York, NY, USA (2008). https:\/\/doi.org\/10.1145\/1346281.1346323","DOI":"10.1145\/1346281.1346323"}],"container-title":["Engineering with Computers"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00366-023-01890-z.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00366-023-01890-z\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00366-023-01890-z.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,7,2]],"date-time":"2024-07-02T09:16:55Z","timestamp":1719911815000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00366-023-01890-z"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,10,3]]},"references-count":66,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2024,6]]}},"alternative-id":["1890"],"URL":"https:\/\/doi.org\/10.1007\/s00366-023-01890-z","relation":{},"ISSN":["0177-0667","1435-5663"],"issn-type":[{"type":"print","value":"0177-0667"},{"type":"electronic","value":"1435-5663"}],"subject":[],"published":{"date-parts":[[2023,10,3]]},"assertion":[{"value":"3 October 2022","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"21 August 2023","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"3 October 2023","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}]}}