MateriApps LIVE! の設定

1. MateriApps LIVE! ։ൃνʔϜ MateriApps LIVE! ͷઃఆ 2021/05/18 [for version 3.3]

2. MateriApps — ෺࣭ՊֶγϛϡϨʔγϣϯͷϙʔλϧαΠτ • ެ։ιϑτ΢ΣΞ(ΞϓϦέʔγϣϯ)Λ֩ͱͨ͠ίϛϡχςΟʔ‫ܗ‬੒ΛΊͯ͟͠ .BUFSJ"QQT MMSJHIUTSFTFSWFE 2 • 282ͷ෺࣭ՊֶΞϓϦέʔγϣϯ΍ πʔϧΛ঺հ(2021೥5݄‫ )ࡏݱ‬ • ʮ΍Γ͍ͨ͜ͱʯ͔ΒΞϓϦέʔγϣ ϯΛ‫ ࡧݕ‬ • ‫ࡧݕ‬λάɿʮಛ௃ʯʮର৅ʯʮख๏ɾΞ ϧΰϦζϜʯ • ։ൃऀͷ੠Λར༻ऀʹಧ͚Δ • ։ൃऀ৘ใɺΞϓϦͷັྗɾকདྷੑ • ߨशձ৘ใɾwebߨशձɾߋ৽৘ใ • ΩʔϫʔυղઆɺΞϓϦίϯγΣϧ δϡɺϨϏϡʔ‫ ࣄه‬ • ݄ؒ 22,000+ ϖʔδϏϡʔɺ6,700+ Ϣ χʔΫϢʔβ (2020೥౓) 2013೥5݄ެ։

3. • 282ͷ෺࣭ՊֶΞϓϦέʔγϣϯ΍πʔϧΛ঺հ ີ౓൚ؔ਺๏ LBJ,,3ˑ 0QFO.9ˑ Y511ˑ #*/*5ˑ ྔࢠԽֶ '.0ˑ 4.4)ˑ (.44ˑ %$ˑ ෼ࢠಈྗֶ .0%:-4ˑ (SPNBDTˑ 3NPEˑ .%$1 ֨ࢠ໛‫ܕ‬ -14ˑ %4244 #-0$, %.3(

4. ˑ ࿈ଓମγϛϡϨʔγϣϯ /4:4.VMUJQIZTJDT 0DUB σʔλղੳ $-61/ˑ QIPOPQZˑ ՄࢹԽ GVˑ 51*0$ˑ ˑ .BUFSJQQT-*7ऩ࿥ Ұ෦༧ఆ ΞϓϦ MateriApps ‫ࡌܝ‬ΞϓϦέʔγϣϯ .BUFSJQQT MMSJHIUTSFTFSWFE 3 (80) (38) (31) (58) (12) (59) (37) σʔλϕʔε(12)ɺ౷߹‫(ڥ؀‬4)ɺ ‫ػ‬ցֶश(20)ɺྔࢠ‫(ࢉܭ‬6)

5. MateriApps ‫׆‬ಈͷ໨త • ։ൃऀଆ͔Βͷ໰୊఺ • ༗ӹͳϓϩάϥϜ͸΋ͬͱ࢖ΘΕΔ΂͖͕ͩɺଟ͘ͷ ιϑτ͸‫ͯͬ·Ͳͱʹ಺ࣨڀݚ‬ऴΘΔ • ެ։ɾ৘ใൃ৴ʹ͸ख͕͔͔ؒΔ • ΞϓϦ։ൃΛ੒Ռͱͯ͠ओு͠ʹ͍͘(ࢦඪ͕ͳ͍) • ར༻ऀଆ͔Βͷ໰୊఺ • ͲΜͳϓϩάϥϜ͕͋Δͷ͔Α͘Θ͔Βͳ͍ • Πϯετʔϧɾ࢖͍ํʹ͍ͭͯ஌Γ͍ͨ • ։ൃऀͷ‫׆‬ಈ(ಛʹߨशձ৘ใ)Λ΋ͬͱ஌Γ͍ͨ • MateriApps ͷ໨త • ΞϓϦͷ‫͑ݟ‬ΔԽΛ௨ͯ͡։ൃऀͱར༻ऀΛͭͳ͙ίϛϡχςΟʔΛҭͯΔ .BUFSJQQT MMSJHIUTSFTFSWFE 4

6. ΞϓϦέʔγϣϯී‫ʹٴ‬Ή͚ͨࡾຊப • ΞϓϦͷ৘ใൃ৴ • ϙʔλϧαΠτ MateriApps web • ‫ݸ‬ਓɾ‫ࣨڀݚ‬ϨϕϧͰͷΞϓϦར༻ͷࢧԉ • MateriApps LIVE! • εύίϯ্ͰͷΞϓϦར༻ࢧԉ • ෋ַ΍ࠃ಺ओཁεύίϯ΁ͷΞϓϦͷϓϨΠϯετʔϧ MateriApps Installer • Πϯετʔϧ΍ೖྗϑΝΠϧͷ४උʹ͓͚ΔʮนʯΛղফ • ‫ࢉܭ‬Պֶͷઐ໳Ո͚ͩͰ͸ͳ͘ɺ࣮‫ݧ‬Ո΍‫಺ۀا‬ͷར༻ɺ‫ڭ‬ҭ‫׆‬ಈʹ͓͚Δ‫΁༻׆‬ .BUFSJQQT MMSJHIUTSFTFSWFE 5 Flagship system (K, post-K,...) HPC infrastructure supercomputers in Japan Supercomputers for shared-use in research fields Cloud computing, on-premises PC clusters Personal workstations, PCs Installer Hands-on Cloud

7. MateriApps LIVE! ͱ͸ʁ • Ծ૝Ϛγϯ্Ͱ௚઀ϒʔτͰ͖Δ Live Linux • WindowsɺMac ͳͲͰར༻Մ • Πϯετʔϧ࡞‫Ͱ͠ͳۀ‬෺࣭ՊֶΞϓϦΛ࣮ߦͰ͖Δ • όʔδϣϯ3.3ެ։ (2021೥5݄) • MateriAppsͰ঺հ͍ͯ͠Δެ։ΞϓϦɾπʔϧΛऩ࿥ • abinit, AkaiKKR, ALAMODE, ALPS, CONQUEST,  Feram, DCore, DSQSS, HΦ, LAMMPS, mVMC, OCTA, OpenMX, Quantum ESPRESSO, PHYSBO, SMASH, TeNeS, xTAPP ౳ • OVITO, ParaView, Tapioca, VESTA, VMD, XCrysDen… • CASINO, GAMESS, VMD͸ࣗಈΠϯετʔϥʔ͋Γ • MateriApps LIVE! αΠτ͔Βμ΢ϯϩʔυՄೳ • 2013೥7݄Ҏདྷɺ12,000+ίϐʔΛ഑෍ .BUFSJQQT MMSJHIUTSFTFSWFE 6

8. MateriApps LIVE! ͕໾ʹཱͭγνϡΤʔγϣϯ • MateriApps LIVE! Λ༻͍ͨߨशձ • MateriApps LIVE! ϋϯζΦϯ • HΦɺxTAPPɺALPSɺDCoreɺmVMCɺALAMODEɺDDMRGɺDSQSSɺ SALMONɺCASINOɺTeNeSଞ • ߨٛͰͷར༻ྫ (౦େɺ౦޻େɺଞ) • ‫ࢉܭ‬෺ཧֶɺ‫ࢉܭ‬Պֶ֓࿦ • ‫ݧ࣮ػࢉܭ‬ (UNIX + C ࣮श‫ڥ؀‬ɺLaTeXɺόʔδϣϯ؅ཧγεςϜ) • ࣮‫ऀڀݚݧ‬ɾ‫ʹऀڀݚۀا‬ΑΔར༻ • ‫ػࢉܭ‬Պֶͷ‫ʹऀڀݚ‬ΑΔར༻ • ࠷ۙͰ͸τϥϒϧ͸΄΅θϩɻ15෼ఔ౓ͰηοτΞοϓ‫ ྃ׬‬ • ༰қʹ‫ڥ؀‬Λἧ͑Δ͜ͱ͕Ͱ͖ΔͷͰɺಈ࡞֬ೝɾτϥϒϧγϡʔςΟϯάɾϢʔ βαϙʔτʹศར .BUFSJQQT MMSJHIUTSFTFSWFE 7

9. MateriApps LIVE! ʹΑΔ෺࣭ՊֶγϛϡϨʔγϣϯ • ΠϯτϩμΫγϣϯ / ४උ • ୈҰ‫ݪ‬ཧ‫ࢉܭ‬ख๏ʹΑΔόϯυ‫ࢉܭ‬ (OpenMX / Quantum ESPRESSO / xTAPP) • ෼ࢠಈྗֶ๏ʹΑΔ༹ӷͷγϛϡϨʔγϣϯ (LAMMPS / Gromacs) • ֨ࢠ໛‫ܕ‬γϛϡϨʔγϣϯ (ALPS / HΦ / mVMC) • ྔࢠԽֶ‫ࢉܭ‬ (४උத) • https://github.com/cmsi/MateriAppsLive/wiki/MaLiveTutorial ʹϦϯΫूΛ੔උத .BUFSJQQT MMSJHIUTSFTFSWFE 8

10. ΋ͬͱେ‫ن‬໛ͳ‫ࢉܭ‬Λ͍ͨ͠ʁ • Debian ΍ Ubuntu ͕Πϯετʔϧ͞Εͨ Linux ϫʔΫεςʔγϣϯ • MateriApps LIVE! ͷ Debian Package ͕ར༻Մೳ • https://github.com/cmsi/MateriAppsLive/wiki/UsingMateriAppsInDebian • (Google Colabʹ΋ΠϯετʔϧՄ) • PCΫϥελɺΫϥ΢υɺ෺ੑ‫ݚ‬΍৘ใ‫ج‬൫ηϯλʔͷεύίϯɺ෋ַͳͲ • MateriApps Installer Λར༻ https://ma.issp.u-tokyo.ac.jp/app/268 • 2020೥౓ ౦େ෺ੑ‫ݚ‬ιϑτ΢ΣΞ։ൃɾߴ౓ԽϓϩδΣΫτͱͯ͠ɺϦ χϡʔΞϧ .BUFSJQQT MMSJHIUTSFTFSWFE 9 Flagship system (K, post-K,...) HPC infrastructure supercomputers in Japan Supercomputers for shared-use in research fields Cloud computing, on-premises PC clusters Personal workstations, PCs Installer Hands-on Cloud

11. • MateriApps LIVE! USB • setup.pdf, setup-en.pdf  ͜ͷυΩϡϝϯτ • README.html, README-en.html  (https://github.com/cmsi/MateriAppsLive/wiki/MateriAppsLive-ova ͱಉ͡΋ͷ) • VirtualBox Πϯετʔϥ: VirtualBox-*-OSX.dmg, VirtualBox-*-Win.exe  (https://www.virtualbox.org/wiki/Downloads ͔Βμ΢ϯϩʔυՄ) • MateriApps LIVE! VitualBox σΟεΫΠϝʔδ: MateriAppsLive-*-amd64.ova  (http://sourceforge.net/projects/materiappslive/ fi les/ ͔Βμ΢ϯϩʔυՄ) MateriApps LIVE! ഑෍෺ .BUFSJQQT MMSJHIUTSFTFSWFE 10

12. ͋͞ɺ͸͡Ί·͠ΐ͏ ✓ USB ϝϞϦͷϑΝΠϧΛϋʔυσΟεΫʹίϐʔ • ͢΂ͯͷϑΝΠϧΛύιίϯ(σεΫτοϓ౳)ʹίϐʔ͍ͯͩ͘͠͞ ✓ ΠϯετʔϥΛμϒϧΫϦοΫͯ͠ VirtualBox ΛΠϯετʔϧ • Windows൛: VirutalBox-*-Win.exe • Mac൛: VirtualBox-*-OSX.dmg ✓ MateriApps LIVE! ͷΠϯϙʔτ • MateriAppsLive-*.ova ΛμϒϧΫϦοΫ • VirtualBox ͕‫ى‬ಈͯ͠Πϯϙʔτը໘͕։͘ͷͰʮΠϯϙʔτʯϘλϯΛԡ͢ • 2ʙ3෼͔͔Δ͕‫ྃ͢׬‬ΔͱϚωʔδϟʔ͕‫ى‬ಈ • ϗετ (ϗετOS) : ΋ͱ΋ͱಈ͍͍ͯΔ OS (WindowsɺMac OS X ͳͲ)ͷ͜ͱ • Ծ૝Ϛγϯ (ήετOS) : VirtualBox ͷதͰಈ͍͍ͯΔ OS (= MateriApps LIVE!) .BUFSJQQT MMSJHIUTSFTFSWFE 11

13. VirtualBox ͔Βͷ‫ى‬ಈ 1. ʮMateriAppsLive…ʯΛબ୒ 2. ‫ى‬ಈϘλϯΛԡ͢ 3. ϩάΠϯը໘͕ͰΔ·Ͱͦͷ ··଴ͭ .BUFSJQQT MMSJHIUTSFTFSWFE 12

14. MateriApps LIVE! ΁ͷϩάΠϯ • Լ‫ه‬ͷ৘ใΛ࢖ͬͯϩάΠϯ • Ϣʔβ໊ (login): user • ύεϫʔυ (password): live • ӈͷσεΫτοϓը໘͕ग़Ε͹੒ޭ • ελʔτϝχϡʔ • λʔϛφϧͷ։͖ํ  ʮελʔτϝχϡʔʯ㱺ʮSystem Toolsʯ㱺ʮLXTerminalʯ • Ծ૝Ϛγϯͷऴྃ (γϟοτμ΢ϯ)  ʮελʔτϝχϡʔʯ㱺ʮLogoutʯˠʮShutdownʯ .BUFSJQQT MMSJHIUTSFTFSWFE 13 CD-ROMϘλϯ

15. ௥Ճͷઃఆ (1/2) ✓ ΩʔϘʔυ: ೔ຊ‫ޠ‬ΩʔϘʔυ(ʮˏʯ͕ʮPʯͷӈʹ͋Δ)Λ࢖͍ͬͯΔ৔߹ • ʮελʔτϝχϡʔʯ㱺ʮSystem Toolsʯ㱺ʮSwitch to Japanese Keyboard Layoutʯ • ʮˏʯ͕ਖ਼͘͠ೖྗͰ͖Δ͜ͱΛ֬ೝ ✓ Ծ૝Ϛγϯ΢Πϯυ΢ͷղ૾౓ɾεέʔϧͷมߋ • ղ૾౓ (ըૉ਺): σϑΥϧτͰ͸ʮ800 x 600ʯ • εέʔϧ(ըૉີ౓): σϑΥϧτͰ͸ʮ200%ʯ • ղ૾౓ͱεέʔϧ͸ϗετOSͷʮϏϡʔʯϝχϡʔ 㱺ʮԾ૝εΫϦʔϯ 1ʯ ͔ΒมߋͰ͖Δ • VESTA, OVITO, ParaViewͳͲͷՄࢹԽιϑτΛ࢖͏৔߹͸ղ૾౓Λʮ1024 x 768ʯҎ্ʹઃఆ͢ΔͱΑ͍ • จࣈ͕খͯ͘͞‫͍͘ʹݟ‬৔߹ʹ͸εέʔϧΛେ͖͘͢Δ .BUFSJQQT MMSJHIUTSFTFSWFE 14

16. ௥Ճͷઃఆ (2/2) ✓ ϑΝΠϧ‫ڞ‬༗: ϗετOSͱԾ૝ϚγϯؒͷϑΝΠϧ‫ڞ‬༗ • Ծ૝ϚγϯΛ͍ͬͨΜγϟοτμ΢ϯ • VirtualBox Ϛωʔδϟʔը໘Ͱ MateriAppsLive-* Λબ୒͠ʮઃఆʯ • ʮ‫ڞ‬༗ϑΥϧμʔʯλϒΛ։͖ɺӈଆͷʮ+ʯΛΫϦοΫ • ʮϑΥϧμʔͷύεʯͷӈଆͷʮͅʯϚʔΫΛΫϦοΫ͠ɺʮͦͷଞʯΛબ ୒ɻ‫ڞ‬༗͢ΔϑΥϧμʔΛબ୒ɺʮࣗಈϚ΢ϯτʯΛνΣοΫ͠ʮOKʯ • Ծ૝ϚγϯΛ‫ى‬ಈɻ্Ͱબ୒ͨ͠ϑΥϧμ͕ɺ/media/sf_... ͷԼʹ‫͑ݟ‬Δ ✓ ISOΠϝʔδϑΝΠϧ(*.iso)ͷத਎ΛԾ૝Ϛγϯ͔Βࢀর͢Δ • Ծ૝Ϛγϯ΢Πϯυ΢ͷ࿮ͷԼʹ͋ΔCD-ROMͷΞΠίϯΛΫϦοΫɺ ʮChoose disk image...ʯΛબ୒͠ɺISOΠϝʔδϑΝΠϧΛ։͘ • ISOΠϝʔδϑΝΠϧͷத਎͕ɺ/media/cdrom0 ͷԼʹ‫͑ݟ‬Δ .BUFSJQQT MMSJHIUTSFTFSWFE 15

17. Tips ✓ ίϐʔ ϖʔετ: ϗετOSͰPDFϑΝΠϧ͔Βίϐʔͨ͠จࣈྻΛɺԾ૝Ϛγ ϯͷλʔϛφϧ౳Ͱϖʔετ͢Δํ๏ • λʔϛφϧ্ͰӈΫϦοΫ 㱺ʮPasteʯ(͋Δ͍͸ʮshift + control + Vʯ) • จࣈྻͷίϐʔ͸ɺӈΫϦοΫ 㱺ʮCopyʯ(͋Δ͍͸ʮshift + control + Cʯ) ✓ ίϚϯυ໊΍ϑΝΠϧ໊ͷิ‫׬‬ɾཤྺɾஞ࣍‫ ࡧݕ‬ • λʔϛφϧೖྗதʹɺ్தͰ tab ΩʔΛୟ͘ͱɺίϚϯυ໊΍ϑΝΠϧ໊Λ ิ‫͢׬‬Δ͜ͱ͕Ͱ͖Δ • λʔϛφϧͰʮˢʯΩʔΛୟ͘ͱɺ͜Ε·Ͱʹ࣮ߦͨ͠ίϚϯυཤྺΛḪΔ ͜ͱ͕Ͱ͖Δ • λʔϛφϧͰʮhistoryʯίϚϯυΛ࣮ߦ͢Δͱɺ͜Ε·Ͱʹ࣮ߦͨ͠ίϚϯ υҰཡ͕දࣔ͞ΕΔ • λʔϛφϧͰʮCtrl + rʯΛୟ͘ͱɺ͜Ε·Ͱʹ࣮ߦͨ͠ίϚϯυΛ‫ٯ‬ஞ࣍‫ݕ‬ ࡧ (reverse incremental search Ͱ͖Δ) .BUFSJQQT MMSJHIUTSFTFSWFE 16

18. MateriApps ‫ا‬ըɾ੍࡞ • ӡӦ: • ౦‫ژ‬େֶ෺ੑ‫ࢉܭॴڀݚ‬෺࣭Պֶ‫ڀݚ‬ηϯλʔ (ISSP-CCMS) • MateriApps ։ൃνʔϜ • Ҫ‫߁ށ‬ଠ (ISSP)ɺּদलี (ࢁ‫ܗ‬େཧ)ɺՃ౻ַੜ (ISSP)ɺ઒ౡ௚ً (ISSP)ɺ ‫ݹ‬Ӊాޫ (ISSP)ɺ౻ಊᚸ࣏ (౦େཧ/ISSP)ɺ෱ాকେ (ISSP)ɺ٢ᖒ߳ಸࢠ (RIST) • (ҕୗ) খ੢༏༞ɺࢁా‫ޒ‬ଠ • ‫ྗڠ‬: • ߴ౓৘ใՊֶٕज़‫ߏػڀݚ‬ (RIST) • εϙϯαʔ • ‫ݩ‬ૉઓུϓϩδΣΫτʻ‫ܗ఺ڌ‬੒‫ܕ‬ʼ • ʮ෋ַʯ੒Ռ૑ग़Ճ଎ϓϩάϥϜʮେ‫ن‬໛‫ͱࢉܭ‬ デ ʔλ‫ۦ‬ಈख๏ʹΑΔߴੑೳӬ‫ٱ‬ ࣓ੴͷ։ൃʯ .BUFSJQQT MMSJHIUTSFTFSWFE 17

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