Materials Studio 4.2 - Update 1

This update contains a number of enhancements to Materials Studio 4.2. To update your existing installation of Materials Studio 4.2, follow the instructions below.

For more details on the changes contained in this update, see Materials Studio 4.2 Updates.


On Windows: Download and execute MS421Update.exe.

On Linux: Download MS421Update.tar.gz and execute the following commands:

1. Decompress the MS421Update.tar.gz file and untar the archive

cat MS421Update.tar.gz | gunzip | tar xvf -

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



linux/ linux_ia64/ linux_64_x86/


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

2. Locate the DMol3 installation directory

<Install Path>/dmol3/bin/

where <Install Path> 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 <Install Path>/dmol3/bin/dmol3.exe <Install Path>/dmol3/bin/dmol3_bak.exe
cp <Install Path>/dmol3/bin/dmol3_mpi.exe <Install Path>/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 MS421Update/linux_ia64/dmol3.exe <Install Path>/dmol3/bin
cp MS421Update/linux_ia64/dmol3_mpi.exe <Install Path>/dmol3/bin

Note: Restart of the gateway is not necessary.