1、ms 在 linux 的安裝過(guò)程linux 下安裝 ms 3.1一、安裝 ms 前的預(yù)備：整理：wsilei lying zbaohui在根用戶下創(chuàng)建 msi 用戶并上傳 ms 安裝文件于/home/msi/tmp 下rootlm16 home# useradd msirootlm16 home# passwd msi changing password for user msi.new password: abcdefg密碼可自由設(shè)定，這里以 abcdefg 為例bad password: it does not contain enough different characters ret

2、ype new password: abcdefgpasswd: all authentication tokens updated successfully.rootlm16 home# ls wsllost+foundmsirootlm16 home# cd msi rootlm16 msi# ls rootlm16 msi# mkdir tmp rootlm16 msi# lstmprootlm16 home# cd tmp5. dpd server6. equilibria server7. forcite server8. gulp server9. mesodyn server10

3、. morphology server11. polymorph server12. qsarmodels server13. reflex server14. reflex plus server15. vamp server16. structures database17. everythingenter items to install (e.g. 1,2,5) , or q to quit : 17依據(jù)安裝需要也可只選擇部分模塊if you have not already installed an accelrys license pack, we recommend that y

4、ou do so.to install or update a license pack follow the promptsbelow.license pack environment set to:/home/msi/license_packis this the correct license_pack path (y|n|q) y? y/home/msi/license_pack is lower than current version ordoesn”t exist. /home/msi/license_pack will be updated withnew files.pres

5、s <enter> to continue. (q and <enter> to quit)按 enter 鍵連續(xù)would you like to start the gateway service now (y|n) y :ystarting gateway. licensepack:postallinstall-you have the following options:file.1. install emailed or current license2. install demo license.3. continue without licenseinst

6、allation.-please select one: 1please enter a full path to the license file (q to quit):/home/msi/license_pack/msi_lic_cshrc/etc/hosts.equiv exists. however the mpich installation included aspart of this materials studio requires that the uncommented lines in/home/msi/ms/hosts.eqiv are present. pleas

7、e ask your systems administrator to check and update /etc/hosts.equivas required.materials studio installation has completed.三、安裝后的處理：切換到根用戶，復(fù)制 msilic.lic 到/home/msi，變更 msilic.lic 的全部者與所屬群組；在 msi 用戶下用/home/msi/msilic.lic 掩蓋/home/msi/ license_pack/licenses/ msilicense.datmsilm16 unix$ su rootpassword

8、:rootlm16 unix# cd /home/msi/tmp rootlm16 tmp# ls0x0409.iniinstmsia.exesetup.exe accelrys ms modeling 3.1.msi instmsiw.exesetup.ini autorun.exeisscript8.msi splashbitmap.bmpautorun.infunixlegalcontainer.icolicensepackunix.zipdata1.cabmsilic.licinforeadme_ms_modeling.htmrootlm16 tmp# cp msilic.lic /h

9、ome/msi rootlm16 tmp# cd /home/msi rootlm16 msi# lslicense_packmsmsilic.lictmp rootlm16 msi# chown msi:msi msilic.lic rootlm16 msi# su msimsilm16 msi$ lslicense_pack ms msilic.lic tmp msilm16 msi$ cd license_pack/ msilm16 license_pack$ lsbinibmibmsprs2licenses msi_lic_cshrcpoliciesconfigibmrs2irix6m

10、3 linux_2_intel_32msi_lic_profile productsdataibmsprs1irix6m4logs osf1_4_alpha_64sun5msilm16 license_pack$ cd licenses/ msilm16 licenses$ lsbackupmsilicense.dat msilm16 licenses$ cp/home/msi/msilic.lic msilicense.dat msilm16 licenses$ exitexitrootlm16 msi# exit exitmsilm16 unix$ exit exitrootlm16 tm

11、p# exit exit做最終的測(cè)試工作，http：/liunux 服務(wù)器的 ip：18888，看到 apache 啟動(dòng)正常就 ok 了一切 ok 啦！這是我看了別人的的安裝方法再結(jié)合自己的計(jì)算機(jī)特點(diǎn)給出的安裝方式，經(jīng)成功并行。1. 安 裝并 行 版 輸 入 ./install-typecluster串行版輸入 ./install2. 開(kāi)頭按提示安裝了3. 指定你要 materials studio 安裝到的名目， 如/location4. 指定你所需要安裝的模塊了，依據(jù)自己的需要選擇，當(dāng)然也可以全部選上5. 指定你 license_pack所在的名目， 如/location，按提示 ente

12、r，安裝 licens_pack6. 選擇臨時(shí)文件夾，例 /temp7. 把 licene 文 件 msilic.lic 拷 貝 到/home/msi/ms40/license_pack/licenses 名目中， 留意不要改名，4.2 版需要*.lic 的文件（此處肯定要留意，網(wǎng)上的安裝教程都叫要把 lic 文件改程 mslicense.dat，但是 4.2 版本的肯定不要改， 要不程序會(huì)提示找不到*.lic 文件）ms 并行需要 hpmpi，假如要并行但你機(jī)上沒(méi)有 hpmpi，中間會(huì)提示安裝 hpmpi 到 ms 的名目，可以接受非 root 用戶安裝，依據(jù)提示安裝就可以。8. 安裝完畢9

13、. gateway 運(yùn)行，進(jìn)入/home/msi/ms40/gateway名目，運(yùn)行下面的命令：./msgateway_control_18888 start提示說(shuō) gatewaystartsucceeded- running as process xxxx 后，就啟動(dòng)成功了10. 并 行 還 需 做 以 下 工 作vi/home/msi/ms40/share/data/machines.linux寫(xiě)入每個(gè)節(jié)點(diǎn)的 cpu 數(shù)，格式： 節(jié)點(diǎn)名：該節(jié)點(diǎn)上的 cpu 數(shù)，一行一個(gè)節(jié)點(diǎn)。node1:2并 行 運(yùn) 行 命令 nohup /location/discover/bin/rundiscov e

14、r.sh -np 2 7-1-1.inp &我已經(jīng)用上面的命令在機(jī)器上用兩個(gè)結(jié)點(diǎn)并行成功。其中/location 是你的安裝位置linux 下 ms 安裝全過(guò)程1 安 裝 系 統(tǒng) ， 注 意 閱 讀 在 壓 縮 包 中 的readme_materials_studio.htm 這個(gè)文件，這個(gè)文件里包含里安裝 ms4.4 所需要的操作系統(tǒng)環(huán)境。就是要安裝類似以下的系統(tǒng)補(bǔ)丁包glibc-32bit-9-200710191304hpmpi-2.02.05.01-20070708r.x86_64libgcc-3.3.3-43.54 (32-bit and 64-bit) libstdc+-3.

15、3.3-43.54 (32-bit and 64-bit)這 些 包 都 要 一 定 要 裝 上 去 ，hpmpi-2.02.05.01-20070708r.x86_64 這個(gè)一般是在 ms 得安裝盤(pán)上有。2、安裝 ms4.4 ，我創(chuàng)建的個(gè)人用戶是 msi 在msi 下建 temp 文件夾把軟件拷到 temp 里3 、修改權(quán)限 ， chmod r 755 unix，進(jìn)入temp/unix，執(zhí)行./install4、選擇完全安裝，5、安裝修改過(guò)得license，放到和windows 版本類似那個(gè) license 文件夾里6. 啟 動(dòng) license路徑：./accelrys/licensepac

16、k/linux/bin 命令： lslocalhost bin$ ./lp_admin7、完成msidellr710 unix$ lsbuilddata.txt licensepacklinux_x86_64 readme.txtinstalllicense_pack msi.licinstallerlinuxpbs_prolegallinux_ia64readme_installi nggaussianserver.txtmsidellr710 unix$ ./installrunning materials studio installer for platform linux_x86_6

17、4.pleasespecifyanabsolutedestinationpath /home/msi/accelrys/materialsstudio44 :please choose the packages you wish to install:1. amorphouscell server2. blends server3. castep server4. ccdc servers (conquest, motif)5. conformers server6. dftb+ server7. dmol3 server8. dpd server9. discover server10. e

18、quilibria server11. forcite server12. gulp server13. gaussian server14. mesodyn server15. mesocite server16. mesotek server17. morphology server18. onetep server19. polymorph server20. qmera server21. qsar models server22. reflex+ server23. reflex qpa server24. reflex server25. sorption server26. st

19、ructures library27. vamp server28. everythingenter items to install (e.g. 1,2,5) , or q to quit : 28starting installation.installlogin/home/msi/accelrys/materialsstudio44/install.lo ginstalling everything.checkingfordependenciesfor amorphouscellserver:6checking for dependencies for amorphouscell: no

20、nechecking for dependencies for licensing:1 checkingfordependenciesforlicensepack: noneinitializing installshield wizard.launching installshield wizard.-accelrys license pack 7.6 - installshield wizardwelcometotheinstallshieldwizardfor accelrys license pack 7.6the installshield wizard will install a

21、ccelrys license pack 7.6 on yourcomputer.to continue, choose next.accelrys license pack 7.6 accelrys software inc. press 1 for next, 3 to cancel or 5 to redisplay 1-accelrys license pack 7.6 - installshield wizard accelrys license pack 7.6 install locationpleasespecifyadirectoryorpressenterto accept

22、 the default directory.destination directory /home/msi/accelrys press 1 for next, 2 for previous, 3 to cancel or 5to redisplay 1-accelrys license pack 7.6 - installshield wizardselect the features for “accelrys license pack 7.6“ you would like to install:accelrys license pack 7.6to select/deselectaf

23、eatureortoviewits children, type its number:1. x licensepack2. compatibility licensepackthecompatibilitylicensepackisrequired for supporting accelrys softwareshipped with license packs 6.x or lower and to support irix and solarisplatforms. see license pack documentation for complete list of accelrys

24、software supported by this license pack. other options:0. continue installingenter command 0press 1 for next, 2 for previous, 3 to cancel or 5to redisplay 1-accelrys license pack 7.6 - installshield wizardaccelrys license pack 7.6 will be installed in the following location:/home/msi/accelrys/licens

25、epack with the following features: licensepackfor a total size:161.2 mbpress 1 for next, 2 for previous, 3 to cancel or 5to redisplay 1-accelrys license pack 7.6 - installshield wizardinstallingaccelryslicensepack7.6.please wait.|-|-|-|-|0%25%50%75%100%| creating uninstaller.finalizingthevitalproduc

26、tdataregistry. please wait.configuring license pack-accelrys license pack 7.6 - installshield wizard the installshield wizard has successfully installed accelrys license pack 7.6.choose finish to exit the wizard. press 3 to finish or 5 to redisplay 3checking for dependencies for sharedsetup:4 checki

27、ng for dependencies for intelruntime: nonechecking for dependencies for hpmpi:1dohp-mpiinstallation-mesodynserver selected.should hpmpi use ssh? y/n: yconfiguring hp-mpi installationsettingupmachines.linuxfilein/home/msi/accelrys/materialsstudio44/share/dat achecking for dependencies for gatewaytmp:

28、 noneplease specify the location for temporary files (required for certaincomputationalservers),e.g.,/tmpor/usr/tmp. enter ./tmp if you preferto create these files in the directory where the job is being run. pleasenotethatthe./tmpsettingcouldcreate additional i/o overhead and therebyaffect performa

29、nce /tmp :checking for dependencies for gatewayscripts: noneconfiguring environment setupsetting installation path in environment setup script fileschecking for dependencies for gateway:2 configuring gateway to use default portconfiguring gateway for supported queueing systemschecking for dependenci

30、es for ppcomponents: nonechecking for dependencies for discover: none creatingstandaloneamorphouscellscript/home/msi/accelrys/materialsstudio44/etc/amor phouscell/bin/runamorphouscell.shcheckingfordependenciesfor castepserver:7checking for dependencies for castep: none checking for dependencies for

31、mkl:1creatingstandalonecastepscript/home/msi/accelrys/materialsstudio44/etc/cas tep/bin/runcastep.shchecking for dependencies for dmol3server:6 checking for dependencies for dmol3: none creatingstandalonedmol3script/home/msi/accelrys/materialsstudio44/etc/dmol 3/bin/rundmol3.shchecking for dependenc

32、ies for dpdserver:7 checking for dependencies for dpd: nonecreatingstandalonedpdscript/home/msi/accelrys/materialsstudio44/etc/dpd/ bin/rundpd.shchecking for dependencies for discoverserver:6 creatingstandalonediscoverscript/home/msi/accelrys/materialsstudio44/etc/disco ver/bin/rundiscover.shcheckin

33、gfordependenciesforequilibriaserver:7checking for dependencies for equilibria: none creatingstandaloneequilibriascript/home/msi/accelrys/materialsstudio44/etc/equil ibria/bin/runequilibria.shcheckingfordependenciesfor gaussianserver:5checking for dependencies for gaussian: none you have chosen to in

34、stall the gaussian server but gaussian seems not to beinstalledonthismachine. beforeusingthe gaussian server please make surethat gaussian is installed.press enter to continue:checkingfordependenciesfor mesodynserver:6checking for dependencies for mesodyn: none creatingstandalonemesodynscript/home/m

35、si/accelrys/materialsstudio44/etc/meso dyn/bin/runmesodyn.shcheckingfordependenciesfor reflexplusserver:7checking for dependencies for matserver:30 checking for dependencies for xpcom: none checking for dependencies for xpidl: none checking for dependencies for perl: none checking for dependencies f

36、or wince: none checkingfordependenciesforms3rdparty: nonecheckingfordependenciesforapplicationcomponents: nonecheckingfordependenciesforapplicationlibraries: nonechecking for dependencies for container: none checkingfordependenciesforcontainerinterfaces: nonecheckingfordependenciesfor containerrootc

37、onsumer: nonechecking for dependencies for containerutils: nonecheckingfordependenciesfordatamodel: nonecheckingfordependenciesfordocuments:nonecheckingfordependenciesfor documentsinterfaces: nonechecking for dependencies for libraries: none checking for dependencies for sdk: none checking for depen

38、dencies for scripting: none checkingfordependenciesfor viewersinterfaces: nonechecking for dependencies for visualizer: none checkingfordependenciesfor visualizerinterfaces: nonechecking for dependencies for qsar: none checkingfordependenciesfor qsarapplications: nonechecking for dependencies for po

39、lymer: none checking for dependencies for msexampledata: nonecheckingfordependenciesforsimulations: nonechecking for dependencies for analytical: none checking for dependencies for reflexserver:5 checking for dependencies for powderindexing: nonechecking for dependencies for structures:1 checking fo

40、r dependencies for msstructures: nonechecking for dependencies for vampserver:6 checking for dependencies for vamp: none creatingstandalonevampscript/home/msi/accelrys/materialsstudio44/etc/vam p/bin/runvamp.shchecking for dependencies for qmeraserver:7 checking for dependencies for qmera: none chec

41、king for dependencies for gulp: none creatingstandaloneqmerascript/home/msi/accelrys/materialsstudio44/etc/qmera/bin/runqmera.shchecking for dependencies for gulpserver:6 creatingstandalonegulpscript/home/msi/accelrys/materialsstudio44/etc/gul p/bin/rungulp.shcheckingfordependenciesfor onetepserver:

42、6checking for dependencies for onetep: nonecreatingstandaloneonetepscript/home/msi/accelrys/materialsstudio44/etc/one tep/bin/runonetep.shchecking for dependencies for mesotekserver:6 checking for dependencies for mesotek: none creatingstandalonemesotekscript/home/msi/accelrys/materialsstudio44/etc/

43、meso tek/bin/runmesotek.shchecking for dependencies for blendsserver:3 checking for dependencies for docking: none checkingfordependenciesfor conformersearchserver:3checking for dependencies for dftbserver:9 checking for dependencies for dftb: nonechecking for dependencies for quantum: none checking

44、 for dependencies for nano: none creatingstandalonedftbscript/home/msi/accelrys/materialsstudio44/etc/dft b/bin/rundftb.shchecking for dependencies for forciteserver:2 checking for dependencies for mesociteserver:3 checking for dependencies for meso: none checkingfordependenciesfor morphologyserver:

45、3checking for dependencies for crystallization: nonecheckingfordependenciesforpolymorphserver:3checkingfordependenciesforqsarmodelsserver:2checking for dependencies for fastdesc: none checkingfordependenciesfor reflexqpaserver:3checking for dependencies for sorptionserver:3 checking for dependencies

46、 for ccdcservers:4 checking for dependencies for ccdc: noneyou have chosen to install the ccdc servers, but neither conquest nor motifappear to be installed. please make sure that these servers are present beforeattempting to use them. press enter to continue:checking for dependencies for qsarinterf

47、aces: noneifyouwouldlikethegatewayat/home/msi/accelrys/materialsstudio44/etcto be started automatically when the system is restartedyou will need to get your administrator to place a copy of/home/msi/accelrys/materialsstudio44/etc/gateway/msgateway_control_18889in/etc/rc.d/init.d/msgateway_control_1

48、8889 and run:/sbin/chkconfig -add msgateway_control_18889 please refer to the installation instructions formore details.a materials studio gateway provides access to server componentsinstalled onyourmachine.bydefaultthe gateway is configuredtouseminimumsecurity.you canusethe gateway configurationtoo

49、ls after installation to enforce higher levels of security.theserversinthisinstallationwillnotbe available from thematerials studio visualizer until the gateway has been started.if you choose not to start the gateway now you will need to startit manually after this installation has completed.please

50、refer to the help text on the cd for instructions on howtostart,stop,andcustomizeyourgateway configuration.would you like to start the gateway service now? y/n: ystarting gateway.registering xpcom components; this may take a while.system configuration details for hp-mpithesechecksassumethatthedefaul

51、tuser authentication mechanism is beingused.your systemadministratormayhave chosen to use an alternativemechanism. if you find that parallel jobs fail you should consult yoursystem administrator and ask them to perform appropriate configurationwork.forfurtherdetailspleasereferyour system administrat

52、or to theinstallation documentation under the info folderon your installation cdchecking remote shell settings for mpiopenssh package is installed.1) enter temporary license password2) set connection to license server3) listcommandlinelicenseadministration tools99) finished with license configurationchoose one of the above options: 99 exiting programpress enter to continue:materials studio installation has completed. msidellr710 unix$ lsbuilddata.txt licensepack