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Materials Studio 5.5 - Update 2

This update contains a fix to dispersion corrections in CASTEP and DMol3. Please see the options below for patching your release:

  • Use the Windows Update installer to update your 32-bit and 64-bit Windows installations.
  • Use the Linux Update to update your Linux installations

For more details on the changes contained in this update, see Materials Studio 5.5 Updates.

Installation of the Windows Hotfix

1. Download MS55Update2.exe (HTTP|FTP) and execute the following commands:

2. Ensure that all Materials Studio client applications are closed and that no jobs are running by either;

  • restart your computer
  • or use the Remote Gateway web interface to stop any running jobs and close any remaining instances of MatStudio.exe and DSMgr.exe processes using Windows Task Manager. If the Server Console is open you must close this before stopping the DSMgr.exe process.

Note: If any Materials Studio process is running when you start the update the installation will not complete successfully.

3. Run MS55Update2.exe to start the update.

  • This will update your Materials Studio installation to version 5.5.2.
  • For 64-bit installations this will run two patch installations in turn, for the 32-bit and then the 64-bit components of Materials Studio.

Tip: You must allow both of these updates to complete before restarting Materials Studio on 64-bit installations.

Installation of the Linux HotFix

1. Download MS55Update2.tar.gz (HTTP|FTP) and execute the following commands:

2. Decompress and untar the archive

tar -xzf MS55Update2.tar.gz

This operation creates three subdirectories with specific Linux executables

MS55Update2/Linux/castepexe.exe
MS55Update2/Linux/castepexe_mpi.exe
MS55Update2/Linux/dmol3.exe
MS55Update2/Linux/dmol3_mpi.exe
MS55Update2/Linux_x86_64/castepexe.exe
MS55Update2/Linux_x86_64/castepexe_mpi.exe
MS55Update2/Linux_x86_64/dmol3.exe
MS55Update2/Linux_x86_64/dmol3_mpi.exe
MS55Update2/Linux_ia64/castepexe.exe
MS55Update2/Linux_ia64/castepexe_mpi.exe
MS55Update2/Linux_ia64/dmol3.exe
MS55Update2/Linux_ia64/dmol3_mpi.exe

These executables should be used on Linux ia32 (Linux), x86_64 (Linux_x86_64), and Itanium (Linux_ia64) hardware respectively. They should replace the executables provided with the 5.5 Materials Studio release.

3. From the command line, locate the installation directory for Materials Studio:

$MS_INSTALL_ROOT/bin/

where $MS_INSTALL_ROOT is the location of the Materials Studio installation on the Linux server.

4. Create backup copies of the castepexe.exe, castepexe_mpi.exe, dmol3.exe, and dmol3_mpi.exe executables in the installation directory:

cp $MS_INSTALL_ROOT/bin/castepexe.exe $MS_INSTALL_ROOT/bin/castepexe_bak.exe
cp $MS_INSTALL_ROOT/bin/castepexe_mpi.exe $MS_INSTALL_ROOT/bin/castepexe_mpi_bak.exe
cp $MS_INSTALL_ROOT/bin/dmol3.exe $MS_INSTALL_ROOT/bin/dmol3_bak.exe
cp $MS_INSTALL_ROOT/bin/dmol3_mpi.exe $MS_INSTALL_ROOT/bin/dmol3_mpi_bak.exe

5. Ensure that no CASTEP or DMol3 jobs are running on the gateway by using either:

  • Linux tools for finding processes such as "ps -ef" and the kill command to terminate them
  • Use the Remote Gateway web interface to stop any running jobs

6. Replace castepexe.exe, castepexe_mpi.exe, dmol3.exe, and dmol3_mpi.exe in the installation directory with the executables from the patch archive overwriting the original files. Choose the correct directory for your hardware from the examples below:

cp MS55Update2/Linux/* $MS_INSTALL_ROOT/bin
cp MS55Update2/Linux_x86_64/* $MS_INSTALL_ROOT/bin
cp MS55Update2/Linux_ia64/* $MS_INSTALL_ROOT/bin

Note: Restarting the gateway is not necessary.

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