Materials Studio 5.0 Updates - Details

Update 1 (version 5.0.1)

This update provides the following enhancements:

CASTEP calculations on certain Intel processors no longer diverge

There has been a reported issue with the Intel MKL libraries on certain processors which can affect some CASTEP calculations. If you are using the following processors to run CASTEP, you are advised to install the Hotfix or the install the full 5.0.1 version of Materials Studio.

Affected processors:
Intel® Core™2 processor
Intel® Xeon® processor 5100, 5200, 5300, 5400, 5500 series
Intel® Core™ i7 processor

This issue manifests itself as SCF convergence problems with CASTEP calculations.

Corrected token usage for modules running in parallel with the Flexible Library

There was an issue with certain modules running in fine-grained parallel consuming more tokens than was necessary when using the Flexible Library product. This has been corrected so that modules running in fine-grained parallel now have fixed numbers of tokens regardless of the number of processors they are running on.

Masks now work correctly with MesoDyn

It is not possible to start a new MesoDyn job if "Use Mask" is selected in Materials Studio 5.0. You can restart a MesoDyn calculation from a previous version of Materials Studio where masks are already defined. This update makes it possible to run new MesoDyn calculations with masks.

Legacy Amorphous Cell jobs now run correctlywith PBS Pro queuing system

In Materials Studio 5.0, if a Legacy Amorphous Cell calculation is submitted to a PBS Pro queuing system, the job will fail with the error message "Input files and parameters not complete after 11 seconds". This update restores the capability to submit Legacy Amorphous Cell jobs to a PBS Pro queue.

Building supercells with pi-systems no longer cause Materials Visualizer to crash

In very specific cases, building supercells of materials containing pi-systems, such as organometallics, could cause Materials Visualizer to crash. This update enables supercell building of structures including pi-system in Materials Visualizer.

Find symmetry calculations now work for projects generated with previous versions of Materials Visualizer

If a Materials Studio project is opened in Materials Studio 5.0 that was generated in a previous version, and Find Symmetry was performed in the previous version, it is not possible to use the Find Symmetry tool again in Materials Studio 5.0. This has been fixed so you can perform Find Symmetry regardless of the origin of the project.

Discover interaction with Sun Grid Engine has been improved

If a Discover job is running through the Sun Grid Engine queuing system, the job will run in parallel and intermediate live update charts are now returned to the client.

Multiple structure documents can now be "discarded" from the study table without memory leak

Using MaterialsScript, many structures can be opened, acted upon, and then discarded from a study table. Attempting this in previous versions of Materials Studio will result in a memory leak and appropriate error.

Multiple queues are now shown in the Job Control tab with Sun Grid Engine

If more than one queue is set up for Sun Grid Engine, all queues are now visible in the Job Control tab on module dialogs. Previously, only one queue was listed.

Save or copy documents with certain customized Brillouin Zone points no longer fails

For certain structures with customized Brillouin Zone paths, if the custom points are very close to those of existing points, copying and saving the structure could result in a crash. This has been fixed so all customized paths are now supported.

 

Go to the patch download webpage »

All Materials Studio 5.0 Updates