{"id":4680,"date":"2024-09-06T09:47:05","date_gmt":"2024-09-06T09:47:05","guid":{"rendered":"https:\/\/wp.icmm.csic.es\/esisna\/?page_id=4680"},"modified":"2024-09-06T09:47:31","modified_gmt":"2024-09-06T09:47:31","slug":"theory-lab","status":"publish","type":"page","link":"https:\/\/wp.icmm.csic.es\/esisna\/theory-lab\/","title":{"rendered":"Theory Lab"},"content":{"rendered":"<p><img loading=\"lazy\" decoding=\"async\" class=\" wp-image-4645 alignright\" src=\"https:\/\/wp.icmm.csic.es\/esisna\/wp-content\/uploads\/sites\/26\/2024\/09\/teoria-300x221.png\" alt=\"\" width=\"456\" height=\"336\" srcset=\"https:\/\/wp.icmm.csic.es\/esisna\/wp-content\/uploads\/sites\/26\/2024\/09\/teoria-300x221.png 300w, https:\/\/wp.icmm.csic.es\/esisna\/wp-content\/uploads\/sites\/26\/2024\/09\/teoria-644x474.png 644w, https:\/\/wp.icmm.csic.es\/esisna\/wp-content\/uploads\/sites\/26\/2024\/09\/teoria-768x566.png 768w, https:\/\/wp.icmm.csic.es\/esisna\/wp-content\/uploads\/sites\/26\/2024\/09\/teoria-150x111.png 150w, https:\/\/wp.icmm.csic.es\/esisna\/wp-content\/uploads\/sites\/26\/2024\/09\/teoria.png 885w\" sizes=\"auto, (max-width: 456px) 100vw, 456px\" \/>For our theoretical simulations, the current calculation capabilities, within the \u201cModelling and Atomistic Simulations Lab\u201d, come from three high-performance scientific computing resources: HADES (160 processors, ICMM), TRUENO (64 processors, CSIC), and NIFLHEIM (72 processors, MASLab). Besides, a new high-performance scientific computing cluster is currently being designed to be fully operative in the beginning of 2025 comprising 108 CPUs and 24 GPUs, and a hard-disk cabinet with more than 200 Tb of storing capability, focused in the researching lines involving Artificial Intelligence methodology. We have also accumulated a dilated expertise in requesting computation time in high-performance scientific computation facilities belonging to the Spanish Supercomputing Network (CESGA, MARENOSTRUM, among others). Regarding software availability, we carry out calculations performed either with commercial codes (CASTEP, VASP, or GAUSSIAN; licensed to the CSIC), open access software (QUANTUM ESPRESSO, ABINIT, CP2K and LAMMPS), and in-house developed codes (FIREBALL, STM, LEED, THERMOCHEM and PPM-ProbeParticleModel). All of these are optimized to run on parallel systems, so increasing their computational power and allowing us access to large and complex systems.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>For our theoretical simulations, the current calculation capabilities, within the \u201cModelling and Atomistic Simulations Lab\u201d, come from three high-performance scientific computing resources: HADES (160 processors, ICMM), TRUENO (64 processors, CSIC), and NIFLHEIM (72 processors, MASLab). Besides, a new high-performance scientific computing cluster is currently being designed to be fully operative\u2026<\/p>\n<p> <a class=\"continue-reading-link\" href=\"https:\/\/wp.icmm.csic.es\/esisna\/theory-lab\/\"><span>Continue reading<\/span><i class=\"crycon-right-dir\"><\/i><\/a> <\/p>\n","protected":false},"author":50,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"ngg_post_thumbnail":0,"footnotes":""},"class_list":["post-4680","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/wp.icmm.csic.es\/esisna\/wp-json\/wp\/v2\/pages\/4680","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/wp.icmm.csic.es\/esisna\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/wp.icmm.csic.es\/esisna\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/wp.icmm.csic.es\/esisna\/wp-json\/wp\/v2\/users\/50"}],"replies":[{"embeddable":true,"href":"https:\/\/wp.icmm.csic.es\/esisna\/wp-json\/wp\/v2\/comments?post=4680"}],"version-history":[{"count":2,"href":"https:\/\/wp.icmm.csic.es\/esisna\/wp-json\/wp\/v2\/pages\/4680\/revisions"}],"predecessor-version":[{"id":4683,"href":"https:\/\/wp.icmm.csic.es\/esisna\/wp-json\/wp\/v2\/pages\/4680\/revisions\/4683"}],"wp:attachment":[{"href":"https:\/\/wp.icmm.csic.es\/esisna\/wp-json\/wp\/v2\/media?parent=4680"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}