castep在linux下的安装步骤

卸载：

一）MS卸载：

1.首先进入home/msi/Accelrys/Materials Studio40/etc/Gateway

然后执行./msgateway_control_18888 stop，即停掉gateway网关

2.用chkconfig删除与网关相关的文件：

/sbin/chkconfig --del msgateway_control_18888

3.删除/etc/init.d/msgateway_control_18888 的文件:（用根用户删除）rm /etc/init.d/msgateway_control_18888 (感觉第二步和第三步不管用)

4.删除与网关有关的所有配置，在Gateway的文件夹下执行

./gwdeconfigureall

5.用根用户删除所有的MS文件

二）License卸载

进入home/msi/Accelrys/Licenss_Pack/ Uninstaller,执行

./uninstaller

1.先加一个用户msi，密码为msi（在根用户下进行）

在msi用户下建立一个文件夹tmpiso

2.解压iso文件到tmpiso（在根用户下进行）

mount -o loop zwt*.iso /home/msi/tmpiso/

3.装并行编译hpmpi（在根用户下进行）

rm -rf hpmpi/

cd msi/tmpiso/UNIX/Linux_x86_64/hpmpi/

rpm -ivh hpmpi-2.02.05.01-20070708r.x86_64.rpmls

如果仅仅删除hpmpi的文件夹，再安装的时候会提示说已经安装，这时候可以用强制安装：

rpm -ivh --force hpmpi-2.03.01.00-20090402r.x86_64.rpm

4.进入msi用户进行安装

chmod -R 777 UNIX(很多时候安装文件的时候没有权限，用这个命令把权限改过来)

cd tmpiso/UNIX

./install

Running Materials Studio installer for platform Linux_x86_64...

Please specify an absolute destination path [/home/msi/Accelrys/MaterialsStudio43] :

Please choose the package you wish to install:

1. AmorphousCell Server

2. Blends Server

3. CASTEP Server

4. CCDC Servers (ConQuest, Motif)

5. Conformers Server

6. DMol3 Server

7. DPD Server

8. Discover Server

9. Equilibria Server

10. Forcite Server

11. GULP Server

12. Gaussian Server

13. MesoDyn Server

14. Mesotek Server

15. Morphology Server

16. ONETEP Server

17. Polymorph Server

18. QMERA Server

19. QSAR Models Server

20. Reflex+ Server

21. Reflex QPA Server

22. Reflex Server

23. Sorption Server

24. Structures Library

25. VAMP Server

26. Everything

Enter items to install (e.g. 1,2,5) , or Q to quit : 26

Starting installation...

Install log in /home/msi/Accelrys/MaterialsStudio43/install.log

Installing everything...

Checking for dependencies for AmorphousCellServer:6 Checking for dependencies for AmorphousCell: None Checking for dependencies for Licensing:1

Checking for dependencies for LicensePack: None

Initializing InstallShield Wizard........

Launching InstallShield Wizard........

-------------------------------------------------------------------------------

Accelrys License Pack 7.5 - InstallShield Wizard

Welcome to the InstallShield Wizard for Accelrys License Pack 7.5

The InstallShield Wizard will install Accelrys License Pack 7.5 on your computer.

To continue, choose Next.

Accelrys License Pack 7.5

Accelrys Software Inc.

https://www.sodocs.net/doc/d819057518.html,

Press 1 for Next, 3 to Cancel or 5 to Redisplay [1]

-------------------------------------------------------------------------------

Accelrys License Pack 7.5 - InstallShield Wizard

Accelrys License Pack 7.5 Install Location

Please specify a directory or press Enter to accept the default directory.

Destination Directory [/home/msi/Accelrys]

Press 1 for Next, 2 for Previous, 3 to Cancel or 5 to Redisplay [1]

-------------------------------------------------------------------------------

Accelrys License Pack 7.5 - InstallShield Wizard

Select the features for "Accelrys License Pack 7.5" you would like to install:

Accelrys License Pack 7.5

To select/deselect a feature or to view its children, type its number:

1. [x] LicensePack

2. [ ] Compatibility LicensePack

The Compatibility LicensePack is required for supporting Accelrys software shipped with License Packs 6.x or lower and to support IRIX and Solaris platforms. See License Pack documentation for complete list of Accelrys software supported by this License Pack.

Other options:

0. Continue installing

Enter command [0]

Press 1 for Next, 2 for Previous, 3 to Cancel or 5 to Redisplay [1]

------------------------------------------------------------------------------- Accelrys License Pack 7.5 - InstallShield Wizard

Accelrys License Pack 7.5 will be installed in the following location: /home/msi/Accelrys/LicensePack

with the following features:

LicensePack

for a total size:

153.8 MB

Press 1 for Next, 2 for Previous, 3 to Cancel or 5 to Redisplay [1]

------------------------------------------------------------------------------- Accelrys License Pack 7.5 - InstallShield Wizard

Installing Accelrys License Pack 7.5. Please wait...

|-----------|-----------|-----------|------------|

0% 25% 50% 75% 100% ||||||||||||||||||||||||||||||||||||||||||||||||||

Creating uninstaller...

Finalizing the Vital Product Data Registry. Please wait...

Configuring License Pack

-------------------------------------------------------------------------------

Accelrys License Pack 7.5 - InstallShield Wizard

The InstallShield Wizard has successfully installed Accelrys License Pack 7.5.

Choose Finish to exit the wizard.

Press 3 to Finish or 5 to Redisplay [3]

Checking for dependencies for SharedSetup:4

Checking for dependencies for IntelRuntime: None

Checking for dependencies for HPMPI:1

Do HP-MPI Installation -- MesoDyn server selected.

Should HPMPI use SSH? [Y/n]: Y

Configuring HP-MPI installation

Setting up machines.LINUX file in /home/msi/Accelrys/MaterialsStudio43/share/data Checking for dependencies for GatewayTmp: None

Please specify the location for temporary files (required for certain

computational servers), e.g., /tmp or /usr/tmp. Enter ./tmp if you prefer

to create these files in the directory where the job is being run. Please

note that the ./tmp setting could create additional I/O overhead and thereby

affect performance [/tmp] :

Checking for dependencies for GatewayScripts: None

Configuring environment setup

Setting installation path in environment setup script files

Checking for dependencies for Gateway:2

Configuring Gateway to use default port

Configuring Gateway for supported queueing systems

Checking for dependencies for PPComponents: None

Checking for dependencies for Discover: None

Creating Stand alone AmorphousCell script /home/msi/Accelrys/MaterialsStudio43/AmorphousCell/bin/RunAmorphousCell.sh

Checking for dependencies for CASTEPServer:7

Checking for dependencies for CASTEP: None

Checking for dependencies for MKL:1

Creating Stand alone CASTEP script /home/msi/Accelrys/MaterialsStudio43/CASTEP/bin/RunCASTEP.sh

Checking for dependencies for DMol3Server:6

Checking for dependencies for DMol3: None

Creating Stand alone DMol3 script

/home/msi/Accelrys/MaterialsStudio43/DMol3/bin/RunDMol3.sh

Checking for dependencies for DPDServer:7

Checking for dependencies for DPD: None

Creating Stand alone DPD script /home/msi/Accelrys/MaterialsStudio43/DPD/bin/RunDPD.sh Checking for dependencies for DiscoverServer:6

Creating Stand alone Discover script /home/msi/Accelrys/MaterialsStudio43/Discover/bin/RunDiscover.sh

Checking for dependencies for EquilibriaServer:7

Checking for dependencies for Equilibria: None

Creating Stand alone Equilibria script /home/msi/Accelrys/MaterialsStudio43/Equilibria/bin/RunEquilibria.sh

Checking for dependencies for GaussianServer:5

Checking for dependencies for Gaussian: None

You have chosen to install the Gaussian server but Gaussian seems not to be

installed on this machine. Before using the Gaussian server please make sure

that Gaussian is installed.

Press ENTER to continue: Checking for dependencies for MesoDynServer:6

Checking for dependencies for MesoDyn: None

Creating Stand alone MesoDyn script /home/msi/Accelrys/MaterialsStudio43/MesoDyn/bin/RunMesoDyn.sh

Checking for dependencies for ReflexPlusServer:7

Checking 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 for WinCE: None

Checking for dependencies for MS3rdParty: None

Checking for dependencies for ApplicationComponents: None

Checking for dependencies for ApplicationLibraries: None

Checking for dependencies for Container: None

Checking for dependencies for ContainerInterfaces: None

Checking for dependencies for ContainerRootConsumer: None

Checking for dependencies for ContainerUtils: None

Checking for dependencies for DataModel: None

Checking for dependencies for Documents: None

Checking for dependencies for DocumentsInterfaces: None

Checking for dependencies for Libraries: None

Checking for dependencies for SDK: None

Checking for dependencies for Scripting: None

Checking for dependencies for ViewersInterfaces: None

Checking for dependencies for Visualizer: None

Checking for dependencies for VisualizerInterfaces: None

Checking for dependencies for QSAR: None

Checking for dependencies for QSARApplications: None

Checking for dependencies for Polymer: None

Checking for dependencies for MSExampleData: None

Checking for dependencies for Simulations: None

Checking for dependencies for Analytical: None

Checking for dependencies for ReflexServer:5

Checking for dependencies for PowderIndexing: None

Checking for dependencies for Structures:1

Checking for dependencies for MSStructures: None

Checking for dependencies for VAMPServer:6

Checking for dependencies for VAMP: None

Creating Stand alone VAMP script /home/msi/Accelrys/MaterialsStudio43/VAMP/bin/RunVAMP.sh

Checking for dependencies for QMERAServer:7

Checking for dependencies for QMERA: None

Checking for dependencies for GULP: None

Creating Stand alone QMERA script /home/msi/Accelrys/MaterialsStudio43/QMERA/bin/RunQMERA.sh

Checking for dependencies for GULPServer:6

Creating Stand alone GULP script /home/msi/Accelrys/MaterialsStudio43/GULP/bin/RunGULP.sh Checking for dependencies for ONETEPServer:6

Checking for dependencies for ONETEP: None

Creating Stand alone ONETEP script /home/msi/Accelrys/MaterialsStudio43/ONETEP/bin/RunONETEP.sh

Checking for dependencies for MesotekServer:6

Checking for dependencies for Mesotek: None

Creating Stand alone Mesotek script /home/msi/Accelrys/MaterialsStudio43/Mesotek/bin/RunMesotek.sh

Checking for dependencies for BlendsServer:3

Checking for dependencies for Docking: None

Checking for dependencies for ConformerSearchServer:3

Checking for dependencies for ForciteServer:2

Checking for dependencies for MorphologyServer:3

Checking for dependencies for Crystallization: None

Checking for dependencies for PolymorphServer:3

Checking for dependencies for QSARModelsServer:2

Checking for dependencies for FastDesc: None

Checking for dependencies for ReflexQPAServer:3

Checking for dependencies for SorptionServer:3

Checking for dependencies for CCDCServers:4

Checking for dependencies for CCDC: None

You have chosen to install the CCDC servers, but neither ConQuest nor Motif

appear to be installed. Please make sure that these servers are present before

attempting to use them.

Press ENTER to continue: Creating Stand alone script /home/msi/Accelrys/MaterialsStudio43//bin/Run.sh

Checking for dependencies for AllMatServer:12

Checking for dependencies for Meso: None

Checking for dependencies for QSARInterfaces: None

Checking for dependencies for Quantum: None

If you would like the Gateway at /home/msi/Accelrys/MaterialsStudio43/etc

to be started automatically when the system is restarted

you will need to get your administrator to place a copy of

/home/msi/Accelrys/MaterialsStudio43/etc/Gateway/msgateway_control_18888 in /etc/rc.d/init.d/msgateway_control_18888

and run:

/sbin/chkconfig --add msgateway_control_18888

Please refer to the installation instructions for more details.

A Materials Studio Gateway provides access to server components

installed on your machine. By default the Gateway is configured

to use minimum security. You can use the Gateway configuration

tools after installation to enforce higher levels of security.

The servers in this installation will not be available from the

Materials Studio visualizer until the Gateway has been started.

If you choose not to start the Gateway now you will need to start

it manually after this installation has completed.

Please refer to the help text on the CD for instructions on how

to start, stop, and customize your Gateway configuration.

Would you like to start the Gateway service now? [Y/n]: Y

Starting gateway...

Registering XPCom components; this may take a while...

System configuration details for HP-MPI

These checks assume that the default user authentication mechanism is being

used. Your System Administrator may have chosen to use an alternative

mechanism. If you find that parallel jobs fail you should consult your

System Administrator and ask them to perform appropriate configuration

work. For further details please refer your System Administrator to the

installation documentation under the info folder on your installation CD

Checking remote shell settings for MPI

The HP-MPI installation included as part of this Materials Studio installation

requires that openssh-clients is installed and enabled. openssh-clients is not installed

Please ask your systems administrator to install openssh-clients. Parallel execution

of Materials Studio servers will fail if openssh-clients is not installed.

/etc/hosts.equiv exists. However The HP-MPI installation included as

part of this Materials Studio requires that the uncommented lines in

/home/msi/Accelrys/MaterialsStudio43/hosts.eqiv are present.

Please ask your systems administrator to check and update /etc/hosts.equiv

as required.

1) Enter temporary license password

2) Set connection to license server

3) List command line license administration tools

99) Finished with license configuration

Choose one of the above options: 99

Exiting program

Press ENTER to continue:

Materials Studio installation has completed.

5.装license

cd Accelrys/LicensePack/ etc/

. lp_profile

cd tmpiso/ Crack/

lp_install msi.lic

msi@linux-fkyc:~/tmpiso/Crack> lp_install msi.lic（这一步可以不要，直接把lic考到ccelrys/LicensePack/Licenses下就可以,MS5.5Licenses用windows下的4.3版本的就可以）

This will replace the license file that is currently installed.

Do you want to continue?

(enter 'y' or 'Y' for YES; any other value for NO)

y

The license file has been successfully installed under /home/msi/Accelrys/LicensePack/Licenses/msi.lic.

License Pack version: 7.5.0

Attempting checkout...

Checked out license feature: License_Holder [for Unavailable] (1 copy)

Checkout succeeded...

Run lp_set_env

OR

csh: source /home/msi/Accelrys/LicensePack/etc/lp_cshrc

sh: . /home/msi/Accelrys/LicensePack/etc/lp_profile

to refresh shell license administration environment setup.

msi@linux-fkyc:~/tmpiso/Crack> top