Materials Studio 4.0 Update

Proper Restarting of Polymorph geometry optimization

If a Polymorph remote job is interrupted during the geometry optimization stage , the server may return an unoptimized trajectory instead of preserving the optimization results for the frames processed so far. Depending on the server used, the problem arises during the optimization of a large trajectory (e.g. more than several hundred frames). A restart can still be initiated at the stage it was interrupted. However, the geometry optimization will start at the first frame instead of proceeding from the frame that was stopped earlier. A description of this problem was reported in the Release Notes for Materials Studio 4.0. We provide here a patch, MS 4.0.1, wherein Polymorph jobs interrupted during geometry optimization will now restart from the frame they were interrupted.

Please click here to download »

There are 4 files in the patch distribution folder, in addition to a ReadMe file; you will need to use only one of these executables depending on which version of MS 4.0 was installed. There is no need to uninstall MS 4.0. For the windows platforms, just double-click on the .exe file and follow the ensuing instructions to install the patch. For IRIX and Linux servers, please run a command-line file that is provided as part of the download.

  • Windows machines where the general installer was used:
    • PatchGeneralWin32\MSM400_1.exe
    • Double-click it and follow instructions.
  • Windows machines where the Nanotech installer was used:
    • PatchNanotechWin32\MSM400_1.exe
    • Double-click it and follow instructions.
  • Windows machines where the Visualizer-only edition was used:
    • PatchVisualizerOnlyWin32\setup.exe
    • Double-click it and follow instructions.
  • IRIX and Linux servers:
    • PatchUnix\MSM400_1.bin
    1. Log on to the target server as the owner of the directory where MS Modeling 4.0 is installed.
    2. Run
      • ./MSM400_1.bin <installdir>
      • where <installdir> is the directory where MS Modeling 4.0 is installed.