{"id":1254,"date":"2021-07-02T17:26:03","date_gmt":"2021-07-02T09:26:03","guid":{"rendered":"https:\/\/www.sunrise.tw\/?p=1254"},"modified":"2021-10-01T16:49:03","modified_gmt":"2021-10-01T08:49:03","slug":"ams-%e7%a1%ac%e9%ab%94%e8%a6%8f%e6%a0%bc%e5%bb%ba%e8%ad%b0","status":"publish","type":"post","link":"https:\/\/www.sunrise.tw\/?p=1254","title":{"rendered":"AMS \u786c\u9ad4\u898f\u683c\u5efa\u8b70"},"content":{"rendered":"\n<p>\u4ee5\u4e0b\u5167\u5bb9\u6839\u64da AMS \u65bc 2020 \u5e74\u5341\u6708\u767c\u5e03\u4e4b\u5b98\u65b9\u6587\u4ef6\uff0c\u7136\u800c\u786c\u9ad4\u898f\u683c\u767c\u5c55\u5feb\u901f\uff0c\u786c\u9ad4\u9078\u64c7\u4ecd\u9700\u8003\u616e\u7576\u6642<br>\u786c\u9ad4\u767c\u5c55\u72c0\u6cc1\uff1a<\/p>\n\n\n\n<h2 class=\"kt-adv-heading_ab81df-e5 wp-block-kadence-advancedheading\" data-kb-block=\"kb-adv-heading_ab81df-e5\">\u4e00\u822c\u786c\u9ad4\u5efa\u8b70<\/h2>\n\n\n\n<ul><li><strong>CPU \u8655\u7406\u5668<\/strong>\uff1a\u4e00\u822c\u60c5\u6cc1\u4e0b\uff0c\u6838\u5fc3\u6578\u6108\u591a\u6108\u597d<\/li><li><strong>RAM \u8a18\u61b6\u9ad4<\/strong>\uff1a\u6bcf\u500b CPU \u6838\u5fc3\u81f3\u5c11\u5206\u914d 2GB \u8a18\u61b6\u9ad4\u3002\u8a18\u61b6\u9ad4\u5982\u679c\u4e0d\u8db3\uff0c\u5bb9\u6613\u51fa\u73fe\u8a08\u7b97\u4efb\u52d9\u4e2d\u65b7\u7684\u60c5\u6cc1\u3002\u82e5\u9810\u7b97\u8db3\u5920\uff0c\u5efa\u8b70\u6bcf\u500b CPU \u6838\u5fc3\u53ef\u4ee5\u5206\u914d 4GB \u8a18\u61b6\u9ad4\uff0c\u4f8b\uff1a12\u6838\u5fc3\u7684\u8655\u7406\u5668\uff0c\u81f3\u5c11\u61c9\u6709 24 GB \u8a18\u61b6\u9ad4\uff0c\u82e5\u63d0\u5347\u5230 48GB \u8a18\u61b6\u9ad4\uff0c\u53ef\u4ee5\u6eff\u8db3\u5927\u90e8\u5206\u8a08\u7b97\u9700\u6c42<\/li><li><strong>\u786c\u789f<\/strong>\uff1a\u8db3\u5920\u5bb9\u91cf\u7684 SSD \u786c\u789f\u53ef\u4ee5\u8ca0\u64d4\u8f03\u5927\u7cfb\u7d71\u7684\u8a08\u7b97\uff0c\u5c24\u5176\u5c0d\u65bc ADF \u4e2d\u7684 TDDFT \u8a08\u7b97\u5f71\u97ff\u8f03\u5927\u3002\u4e26\u5efa\u8b70\u53e6\u5916\u8cfc\u8cb7 HDD \u786c\u789f\uff0c\u5132\u5b58\u5927\u91cf\u8a08\u7b97\u7d50\u679c<\/li><li><strong>OS \u4f5c\u696d\u7cfb\u7d71<\/strong>\uff1aLinux \/ Windows \/ MacOS \u7686\u53ef\u4f7f\u7528 AMS\u3002\u8a08\u7b97\u5de5\u4f5c\u65bc Linux \u7cfb\u7d71\u4e0a\u904b\u884c\u6548\u7387\u8f03\u4f73<\/li><li><strong>GPU \u986f\u793a\u5361<\/strong>\uff1a\u76ee\u524d AMS \u7684\u5404\u500b\u6a21\u7d44\u4e2d\uff0c\u53ea\u6709 ADF \u7684\u90e8\u5206\u529f\u80fd\u53ef\u4ee5\u900f\u904e GPU \u52a0\u901f (GGAs \u6cdb\u51fd\u53ca\u91dd\u5c0d energies, forces, Hessians \u7684\u8a08\u7b97) \u3002\u53ef\u4ee5\u4f7f\u7528 NVIDIA \u7684 Tesla P100, V100, A100, Titan V \u6216 GP100\/GV100 \u9032\u884c\u52a0\u901f\u3002\u4f46\u4ee5\u76ee\u524d\u7684\u52a0\u901f\u6548\u7387\u4f86\u8aaa\uff0c\u589e\u52a0 CPU \u6838\u5fc3\u6578\u6703\u662f\u66f4\u597d\u7684\u6295\u8cc7<\/li><\/ul>\n\n\n\n<p><\/p>\n\n\n\n<h2 class=\"kt-adv-heading_588882-90 wp-block-kadence-advancedheading\" data-kb-block=\"kb-adv-heading_588882-90\">\u5176\u4ed6\u5efa\u8b70<\/h2>\n\n\n\n<ul><li>\u904b\u884c AMS \u5404\u6a21\u7d44\uff0c\u5efa\u8b70\u95dc\u9589\u7cfb\u7d71\u4e2d <strong>Hyperthread<\/strong> (\u8d85\u57f7\u884c\u7dd2) \u8a2d\u5b9a<\/li><li>Google Chrome \u7684\u904b\u884c\u6703\u5c0d RAM \u53ca CPU \u7522\u751f\u6975\u5927\u7684\u5e72\u64fe\uff0c\u53ef\u80fd\u5c0e\u81f4\u8a08\u7b97\u6548\u7387\u4e0d\u4f73<\/li><li>\u5404\u5f0f\u9632\u6bd2\u8edf\u9ad4\u90fd\u6703\u5f71\u97ff\u8a08\u7b97\u6548\u7387<\/li><li>\u4f7f\u7528 AMD Zen \u8655\u7406\u5668\u4e4b\u8a08\u7b97\u4e3b\u6a5f\uff0c\u4e0b\u8f09\u76f8\u5c0d\u61c9\u7684 AMS AMD Zen \u7248\u672c\uff0c\u53ef\u4ee5\u8b93 AMD Zen \u8655\u7406\u5668\u8a08\u7b97\u66f4\u6709\u6548\u7387<\/li><\/ul>\n\n\n\n<p><\/p>\n\n\n\n<h2 class=\"kt-adv-heading_a319d4-11 wp-block-kadence-advancedheading\" data-kb-block=\"kb-adv-heading_a319d4-11\">ReaxFF \u8a08\u7b97\u5efa\u8b70<\/h2>\n\n\n\n<ul><li>Windows \u4e0a\u8a08\u7b97 ReaxFF \u6642\uff0c\u5efa\u8b70\u8a2d\u5b9a\u8b8a\u6578 NSCM=1 \u4e26\u4e14\u958b\u555f OpenMP \u5e73\u884c\u8a08\u7b97\uff0c\u53ef\u4ee5\u63d0\u5347\u8a08\u7b97\u6548\u7387<\/li><li>\u8a08\u7b97 ReaxFF MD \u6642\uff0c\u5efa\u8b70\u6bcf\u4e00\u500b CPU \u6838\u5fc3\u81f3\u5c11\u5206\u914d\u5230 1000 \u500b\u539f\u5b50\uff0c\u4f8b\uff1a3000 \u500b\u539f\u5b50\u7684 ReaxFF\uff0c\u6700\u591a\u4f7f\u7528\u5169\u500b CPU \u6838\u5fc3\u8a08\u7b97<\/li><li>\u9577\u6642\u9593\u7684\u5206\u5b50\u52d5\u529b\u5b78\u6a21\u64ec\u53ef\u80fd\u9700\u8981\u5927\u5bb9\u91cf\u786c\u789f\u5132\u5b58\u8ecc\u8de1\u6a94\u8cc7\u6599<\/li><\/ul>\n\n\n\n<p><\/p>\n\n\n\n<h2 class=\"kt-adv-heading_a8ce02-a1 wp-block-kadence-advancedheading\" data-kb-block=\"kb-adv-heading_a8ce02-a1\">\u8a08\u7b97\u4e3b\u6a5f\u63a1\u8cfc\u5efa\u8b70<\/h2>\n\n\n\n<p>\u4ee5\u4e0b\u8cc7\u8a0a\u63d0\u4f9b\u53c3\u8003\uff0c\u786c\u9ad4\u63a1\u8cfc\u6642\u4ecd\u9700\u8003\u91cf\u7d93\u8cbb\u9810\u7b97\u3001\u8a08\u7b97\u985e\u578b\u7b49\u56e0\u7d20\u4f86\u505a\u9078\u64c7\uff0c\u82e5\u60f3\u77ad\u89e3\u66f4\u591a\u7d30\u7bc0\uff0c\u6b61<br>\u8fce\u4f86\u4fe1\u8a62\u554f<\/p>\n\n\n\n<ul><li><strong>\u9810\u7b9710\u842c\u5143\u5de6\u53f3\u7684\u684c\u4e0a\u578b\u4e3b\u6a5f<\/strong>\uff1a<ul><li>CPU \u8655\u7406\u5668\uff1a AMD Ryzen 7 \/ 9 (e.g. 3950X) \u6216\u662f Intel i7 \/ i9 (e.g. 10900K)<\/li><li>RAM \u8a18\u61b6\u9ad4\uff1a64GB<\/li><li>\u786c\u789f\uff1a1TB NVMe SSD \u5b89\u88dd\u4f5c\u696d\u7cfb\u7d71\u53ca\u66ab\u5b58\u8a08\u7b97\u6a94\uff0c8TB HDD \u7528\u65bc\u9577\u671f\u5132\u5b58<\/li><\/ul><\/li><li><strong>\u9810\u7b9750\u842c\u5143\u5de6\u53f3\u7684\u5de5\u4f5c\u7ad9<\/strong>\uff1a<ul><li>CPU \u8655\u7406\u5668\uff1a1&#215;32, 2&#215;32 \u6216 2&#215;64 \u6838\u5fc3\u7684 AMD Zen2 Epyc (Rome)\u3002Intel Xeon \u53ef\u4ee5\u63a1\u8cfc<\/li><li>2&#215;28 \u6838\u5fc3\u3002<\/li><li>RAM \u8a18\u61b6\u9ad4\uff1a\u6bcf\u4e00\u500b CPU \u6838\u5fc3\uff0c\u6700\u597d\u53ef\u4ee5\u5206\u914d\u5230 4GB RAM \u8a18\u61b6\u9ad4<\/li><li>\u786c\u789f\uff1a\u8db3\u5920\u7684\u5bb9\u91cf (e.g. 4TB SSD + \u5132\u5b58\u9577\u671f\u6a94\u6848\u7684 HDD)<\/li><\/ul><\/li><\/ul>\n\n\n\n<p><\/p>\n\n\n\n<h2 class=\"kt-adv-heading_4529a1-15 wp-block-kadence-advancedheading\" data-kb-block=\"kb-adv-heading_4529a1-15\">\u53c3\u8003 SCM \u6587\u4ef6<\/h2>\n\n\n\n<p>\u6b64\u6587\u4ef6\u53c3\u8003 SCM \u5b98\u65b9\u6587\u4ef6\uff0c\u70ba AMS \u958b\u767c\u5de5\u7a0b\u5e2b Hans \u53ca Alexei \u91dd\u5c0d\u904b\u884c AMS \u7684\u786c\u9ad4\u5efa\u8b70<\/p>\n\n\n\n<ul><li><a href=\"https:\/\/www.scm.com\/news\/hardware-questions-and-answers-recommendations-gui-best-value\/\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/news\/hardware-questions-and-answers-recommendations-gui-best-value\/\" target=\"_blank\" rel=\"noreferrer noopener\">Hardware questions and answers \u2013 recommendations, GUI, best value<\/a><\/li><li><a href=\"https:\/\/www.scm.com\/faq\/#which-hardware-should-i-get\" data-type=\"URL\" data-id=\"https:\/\/www.scm.com\/faq\/#which-hardware-should-i-get\" target=\"_blank\" rel=\"noreferrer noopener\">FAQ &#8211; Which hardware should I get?<\/a><\/li><\/ul>\n\n\n\n<p><\/p>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u4ee5\u4e0b\u5167\u5bb9\u6839\u64da AMS \u65bc 2020 \u5e74\u5341 &hellip; <a class=\"kt-excerpt-readmore more-link\" href=\"https:\/\/www.sunrise.tw\/?p=1254\">Read More<\/a><\/p>\n","protected":false},"author":1,"featured_media":1257,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"kt_blocks_editor_width":""},"categories":[18],"tags":[26,28],"yoast_head":"<!-- This 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