MaterialsStudio5安装和使用教学

1、Materials Studio 5.0 安裝OS:Sles10sp1 x64Materials Studio 5.0安裝說明可參考 安裝光碟內的 README_Materials_Studio 及Info目錄內的文件.安裝前準備：1.請先將基本的cluster環境建置完成2.掛載安裝光碟至/mnt3.新建一新帳號”msi”，使用該帳號安裝Materials Studio 5.04.安裝目錄為/opt/app/MS_5.0開始安裝：1.請先手動安裝 HPMPI (請選擇適合的版本)/mnt/UNIX/Linux/hpmpi/ hpmpi-2.03.01.00-20090402r.i3

2、86.rpm         (x86)/mnt/UNIX/Linux_IA64/hpmpi/ hpmpi-2.03.01.00-20090402r.ia64.rpm   (IA64)/mnt/UNIX/Linux_x86_64/hpmpi/ hpmpi-2.03.01.00-20090402r.x86_64.rpm  (x64)rpm -ivh /mnt/UNIX/Linux_x86_64/hpmpi/hpmpi-2.02.05.01-20070708r.x86_64.rpm將會安裝HPMPI於 /opt/hpm

3、pi若cluster 有將/opt分享出去，則只須安裝於cluster 上。若否，請每台節點安裝。2.安裝 Materials Studio 5.0*使用一般user權限安裝,不建議使用root權限安裝使用 msi 權限安裝,並將MS 5.0安裝於/opt/app/MS_5.0 的家目錄下$cd /mnt/UNIX$./Install -type cluster (Installing Materials Studio on a Linux cluster)1. Please specify an absolute destination path /home/paul/Accelrys/Ma

4、terialsStudio43 /opt/app/MS_5.02. 29. Everything (選29 完全安裝)會依序安裝 1.Accelrys License Pack 2.Accelrys Materials Studio 4.3            1.Accelrys License PackDestination Directory /home/paul/Accelrys /opt/app/MS_5.0安裝完會檢測系統是否有安裝HPMPIChecking for dependencies for SharedSetu

5、p:4Checking for dependencies for IntelRuntime: NoneChecking for dependencies for HPMPI:1Do HP-MPI Installation - MesoDyn server selected.Should HPMPI use SSH? Y/n:選 Yaffect performance /tmp :按Enter不變更If you would like the Gateway at /opt/app/MS_5.0/etcto be started automatically when the system is r

6、estartedyou will need to get your administrator to place a copy of/opt/app/MS_5.0/etc/Gateway/msgateway_control_18888 in /etc/rc.d/init.d/msgateway_control_18888and run:/sbin/chkconfig -add msgateway_control_18888Would you like to start the Gateway service now? Y/n:選Y 1) Enter temporary license

7、 password 2) Set connection to license server 3) List command line license administration tools99) Finished with license configurationChoose one of the above options:選99我是使用試用版的license,稍後再設定.安裝完成將license file放到/opt/app/MS_5.0/LicensePack/Licenses/root:#cp /home/paul/Accelrys/MaterialsStudi

8、o43/etc/Gateway/msgateway_control_18888 /etc/init.d/#insserv msgateway_control_18888 on#/etc/init.d/msgateway_control_18888 start此時便可瀏覽器連到Gate way server使用瀏覽器連到Gateway介面作修改Gateway Data ->edit (預設密碼為gatekeeper)1.cpucorestotal 數量 設為所有計算節點的cpu數量加總save 儲存設定vi /opt/app/MS_5.0/share/data/machines.LINUX

9、為mpirun的machinefile請修改為 "可用節點:CPU數"cn1:8cn2:8設定可用的 queue cd /opt/app/MS_5.0/etc/Gateway/root_default/dsd/commands/queues/Torquevi qstat.outorqstat -Qf >qstat.out (將系統可用的queue name都加入)Windows client完全安裝,但不安裝license,不啟動Gateway功能開始 -> Accelrys Materials Studio 5.0 ->Server Console在Se

10、rver Gateways新增GatewayURL :port number:18888新增完後在 新增的gateway上點選 Test Gateway 測試(兩項測試都應該要通過)啓動主程式開始 -> Accelrys Materials Studio 5.0 ->Materials Studio File ->Import-> C:Program FilesAccelrysMaterials Studio 5.0shareStructurescatalystsheterogeneousbeta-A.msisample檔目錄C:Program FilesAccelry

11、sMaterials Studio 4.3shareStructurescatalystsheterogeneous使用beta-A.msi測試在視窗左邊點選 beta-A.xsd選擇要用的 ”queue” 及 CPU個數，按Run開始執行。Job 初始化Job 執行中Job完成後.status會變成successful。執行中 Job的目錄 : /opt/app/MS_5.0/etc/Gateway/root_default/dsd/jobs(也可透過 web 介面 的jobs去瀏覽job的目錄)PS:  1.執行的job在cluster系統上是以安裝MS的帳號去submit到queuing system      2.若要執行跨節點的jobs請確認安裝MS的帳號有正確產生ssh-keygen (免密碼登入各計算節點)      3.HPMPI跟openmpi一樣會自動偵測系統上是否有infinibnad介面。  &