Materials Studio 4.1 - Update 2

This update contains a critical enhancement to DMol3 in Materials Studio 4.1. To update your existing installation of Materials Studio 4.1, follow the instructions below.

For more details on the changes contained in this update, see Materials Studio 4.1 Updates.

Installation

On Windows: Download and execute MS41update2.exe.

Note: this procedure will update only the serial version of DMol3. If you need a parallel version of 4.1.2 for Windows, please contact Accelrys support at support@accelrys.com.

1. Double-click on the self-extracting archive, MS41Update2.exe

2. Locate the DMol3 installation directory

Note: The default DMol3 installation directory is C:\Program Files\Accelrys\Materials Studio 4.1\DMol3\bin

3. Create backup copies of the DMol3 binaries in the installation directory

Note: assuming the default installation directory was used, you can execute the following command from a DOS prompt

copy "c:\Program Files\Accelrys\Materials Studio 4.1\DMol3\bin\dmol3.exe" "c:\Program Files\Accelrys\Materials Studio 4.1\DMol3\bin\dmol3_bak.exe"

or you can navigate to

C:\Program Files\Accelrys\Materials Studio 4.1\DMol3\bin

iin a file browser and rename the file.

4. Replace dmol3.exe in the DMol3 installation directory with the binary from the patch archive overwriting the original file.

Note: Assuming default installation directory was used, you can execute the following command from a DOS prompt, or you can use a browser to copy the new progam into the Materials Studio directory.

copy MaterialsStudio412\win32dmol3.exe "c:\Program Files\Accelrys\Materials Studio 4.1\DMol3\bin\"

Note: Restart of the gateway is not necessary.

On Linux (ia32, ia64 and x86_64): Download MS41Update2.tar.gz and execute the following commands:

1. Decompress the MS41Update2.tar.gz file and untar the archive

tar -xzf MS41Update2.tar.gz

This operation creates a directory with subdirectories containing platform specific DMol3 binaries:

MaterialsStudio412/

linux/
linux_ia64/
linux_64_x86/

Each of the subdirectories contains both serial (dmol3.exe) and parallel (dmol3_mpi.exe) executables.

Note: The processor type can be identified using the command uname -p

2. Locate the DMol3 installation directory

$MS_INSTALL_ROOT/dmol3/bin/

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

3. Create backup copies of the DMol3 binaries in the installation directory

cp $MS_INSTALL_ROOT/dmol3/bin/dmol3.exe $MS_INSTALL_ROOT/dmol3/bin/dmol3_bak.exe
cp $MS_INSTALL_ROOT/dmol3/bin/dmol3_mpi.exe $MS_INSTALL_ROOT/dmol3/bin/dmol3_mpi_bak.exe

4. Replace both dmol3.exe and dmol3_mpi.exe in the DMol3 installation directory with the binaries from the patch archive, overwriting the original files. For example if the target OS is Linux IA64, the commands should read

cp MaterialsStudio422/linux_ia64/dmol3.exe $MS_INSTALL_ROOT/dmol3/bin
cp MaterialsStudio422/linux_ia64/dmol3_mpi.exe $MS_INSTALL_ROOT/dmol3/bin

Note: Restart of the gateway is not necessary.