PRODUCT RELEASE DOCUMENT BIOVIA MATERIALS STUDIO 8.0 SP1 Copyright Notice ©2015 Dassault Systèmes. All rights reserved. 3DEXPERIENCE, the Compass icon and the 3DS logo, CATIA, SOLIDWORKS, ENOVIA, DELMIA, SIMULIA, GEOVIA, EXALEAD, 3D VIA, BIOVIA and NETVIBES are commercial trademarks or registered trademarks of Dassault Systèmes or its subsidiaries in the U.S. and/or other countries. All other trademarks are owned by their respective owners. Use of any Dassault Systèmes or its subsidiaries trademarks is subject to their express written approval. Acknowledgments and References BIOVIA may grant permission to republish or reprint its copyrighted materials. Requests should be submitted to BIOVIA Support, either through email to [email protected] or in writing to: BIOVIA Support 5005 Wateridge Vista Drive San Diego, CA 92121 Materials Studio 8.0 SP1: Product Release Document | Page 1 Contents About this Document ................................................... 3 Customer Release Details ............................................ 3 Release of Materials Studio 8.0 SP1 .................... 3 Accelrys becomes BIOVIA .......................................... 3 Key Technical Points .................................................. 3 System Requirements ................................................ 4 Getting Help ............................................................... 4 Release Notes ............................................................... 4 Fixed Defects .............................................................. 4 Known Issues ............................................................. 6 Materials Studio 8.0 SP1: Product Release Document | Page 2 About this Document This document contains the following release information for Materials Studio. This release includes defect fixes and known issues for the current release of Materials Studio. ■ Customer Release Details ■ Release Notes Customer Release Details Release of Materials Studio 8.0 SP1 April 2015 Accelrys becomes BIOVIA Accelrys and Dassault Systèmes have joined forces with the purpose of “providing business and people with 3DEXPERIENCE universes to imagine sustainable innovation capable of harmonizing Product, Nature & Life”. BIOVIA continues to support those products previously released by Accelrys, but some products names have been re-branded as described in the following table: Note: This release references the new product names. However, some areas of the user interface may not be updated until a future release. Previous Accelrys Product Name Current BIOVIA Product Name Accelrys Materials Studio BIOVIA Materials Studio Key Technical Points ■ Materials Studio 8.0 SP1 provides a full installer, you do not need to have installed any previous versions of Materials Studio. If you have installed Materials Studio 8.0 or earlier installing this service pack will automatically upgrade your installation. ■ You should not attempt to apply Materials Studio 8.0 HF1 to Materials Studio 8.0 SP1. Notes: Log in to the BIOVIA Community to get more information on the following changes to support: ■ BIOVIA, as previously announced, has discontinued support for Windows XP, Internet Explorer 6, Office 2003, Red Hat Linux 4, and Windows Server 2003 for our Pipeline Pilot, Accord, Materials Studio, and Discovery Studio product lines. See “June(2011): Notice of changes in platform support matrix for Materials Studio, Discovery Studio, Accord products and Pipeline Pilot” for full details. ■ With Materials Studio 8.0 SP1 we are announcing our plans to move support for Windows Vista into our legacy support status. See “(February 2014): End of support for Materials Studio on Microsoft Windows Vista” for full details. ■ As previously announced, Materials Studio 8.0 (and related service packs) will be the last version that supports the Oracle Grid Engine (OGE) queuing system. Releases of Materials Studio with version greater than 8.0 will no longer support OGE. See “(August 2014): End of support for Oracle Grid Engine (OGE) in Materials Studio” for full details. ■ As previously announced Discover, Equilibria, and DPD have been removed from Materials Studio 8.0. Users can open projects containing results from calculations performed with the modules but cannot open the UI or execute the modules. The shared licensing feature between Discover/Forcite and DPD/Mesocite has also been disabled. See “(September 2013): Retirement of MS Discover, MS Equilibria and MS DPD Interface and MS DPD” for full details. Materials Studio 8.0 SP1: Product Release Document | Page 3 Note: With Materials Studio 8.0 SP1, BIOVIA is announcing or reiterating the dates at which various versions of Materials Studio move into their legacy and unsupported phases: Version Legacy support begins Unsupported as of 6.0 16-Dec-2014 16-Dec-2015 6.0 SP1 16-Dec-2014 16-Dec-2015 6.1 13-Nov-2015 13-Nov-2016 6.1 SP1 13-Nov-2015 13-Nov-2016 7.0 15-Nov-2016 15-Nov-2017 7.0 SP1 15-Nov-2016 15-Nov-2017 7.0 SP2 15-Nov-2016 15-Nov-2017 8.0 15-Dec-2017 15-Dec-2018 8.0 SP1 15-Dec-2017 15-Dec-2018 System Requirements The system requirements for Materials Studio are detailed in the document Materials Studio System Requirements. This file is included in the Materials Studio documentation zip file. The zip file is located on the BIOVIA Download Center. If you are unable to locate the System Requirements document, contact BIOVIA Support at [email protected] or [email protected] (for customers in Japan). Getting Help If you have any questions, contact BIOVIA Support: http://accelrys.com/customer-support/contact.html Release Notes Fixed Defects This release includes the following fixed defects: Severity Description Defect # Major An issue that prevented only those charge groups associated with selected atoms MS-46895 from being deleted has been resolved. Major An issue with using Ctrl+C to copy data from charts containing a large number of MS-47184 points, for example band structure charts, has been resolved. Major On Linux an issue with referencing dependent libraries of the apache httpd server MS-47194 executable from an incorrect location has been resolved. MS-47204 Previously this could cause the gateway service to stop or behave in an unexpected MS-47239 manner. MS-47903 Major An issue with the Strain pattern sections of the Forcite Mechanical Properties and MS-47207 CASTEP Elastic Constants dialogs has been resolved. Previously it would not populate MS-47219 correctly in some circumstances. Major The agreement between potentials on the device and on the electrode has been MS-47217 improved in DMol3 electron transport calculations, leading to faster convergence and more accurate transmission functions. Materials Studio 8.0 SP1: Product Release Document | Page 4 Severity Description Defect # Major The Properties explorer now properly allows editing of properties for Mesoscale MS-47220 template documents. Major An additional check of data model validity in charge group definition has been added. MS-47224 This improves behavior for some cross linked polymer models, where some atoms MS-47556 were previously being assigned to more than one charge group. Major A memory issue in DMol3 calculations for crystals on Linux has been resolved. Jobs MS-47265 will no longer stop for elongated unit cells when large atomic cutoff radii are used. Major An issue with running ONETEP geometry optimizations in continuation mode has MS-47457 been resolved. Major An issue running parallel DFTB+ calculations has been resolved. Calculations will no MS-47458 longer hang when electron density for a periodic system is requested and more than 1 k-point is used. Major An issue that prevented VAMP from creating energy evolution and convergence MS-47890 charts for geometry optimization has been resolved. Minor The unit of the DipoleProperty property in MaterialsScript has changed from e Å to MS-46280 Debye. Minor An issue in the Atomic Temperature Factors dialog (accessed from the Properties MS-47152 explorer) has been resolved. For Isotropic temperature factors changing units between B and U now correctly updates the specified value. Minor An issue has been resolved in Reflex Powder Refinement. Generation of HTML MS-47153 reports will no longer result in slightly incorrect refined occupancies. Minor Instances of orphan DMol3 processes on the Windows 8.1 operating system have MS-47158 been eliminated. Minor Force evaluation in spin-unrestricted DMol3 calculations run in parallel has been MS-47190 improved. The results are no longer dependent on the number of threads used by the server. Minor The Copy Script feature has been enhanced; the selection of the Use lookup table MS-47208 checkbox for the Ewald summation method is now correctly added to the generated script. Minor When setting up DMol3 geometry optimization of excited states with the Spin MS-47234 restricted checkbox checked, the triplet/singlet setting for Optics properties is now properly employed. Minor An issue that caused Dendrogram charts to not be printed correctly has been MS-47402 resolved. Minor The total energy returned by scripts running CASTEP calculations now always includes MS-47529 dispersion correction when the DFT-D setting is used (it was previously ignored in fixed occupancy calculations). Materials Studio 8.0 SP1: Product Release Document | Page 5 Known Issues This release of Materials Studio includes the following known issues: Severity Description Defect # Major On computers using an Intel GMA integrated graphics processor, Materials Visualizer MS-39098 may crash