Why am I seeing "incorrect password" for a machine?
Why can't I make a GIF image from the Builder or Calculation Viewer?
Why does drag and drop sometimes cause a crash?
Why is the save icon displayed in the Calculation Editor only after certain changes?
I received a succesful job submission message in the Job Launcher, what does this mean?
My molecular orbital isosurfaces appear asymmetric. Why?
I expected to see a number of processors statement when I performed a final edit on the input file within the Calculation Editor. Why is this statement missing?
Why are the values that I get for bond angles and distances slightly off?
Why are the Calculation Viewer left-hand side property displays being clipped and not sizing to fill the width of the entire panel?
Question: Why am I seeing "incorrect password" for a machine?
Answer: If the password on your account has changed since you registered the machine such as mpp1, you will need to reconfigure that machine to update your password.
Question: Why can't I make a GIF image from the Builder or Calculation Viewer?
Answer: The answer to this question depends on the platform you are using. For Suns with Creator3D graphics, you must have the latest version of OpenGL from Sun (minimum version 1.1). Sun's OpenGL is installed with the OpenWindows package so you must have it set up on your machine regardless of which window manager you use. For SGIs, attempts to export a graphic (eg. a chemical system or molecular orbitals) may produce only a black box. This problem is believed to be related to the OpenGL patch level of the machine whose console you are running on. Since SGI supports a true distributed OpenGL, it is the console you are on, not the machine running the application that is important. The correct patch depends on the hardware, operating system, and grahics engine of your machine. The best way to find out what you might be missing is to find a similar machine and compare patches. To see the list of patches type "versions | grep -l opengl" at a shell prompt. For new hardware, this problem must be pursued through SGI support.
Question: Why does drag and drop sometimes cause a crash?
Answer: This seems to be attributable to dropping on a drop site that is not ready--usually because it is still processing the last drop. Furthermore, dropping on two or more tools at once before processing has completed for the initial drop may also cause crashes. It is important to wait for a drop to be completely processed (the watch cursor in the drop destination tool tells you it is processing) before doing another drop within ECCE.
Question: Why is the save icon displayed in the Calculation Editor only after certain changes?
Answer: The save function for the Calculation Editor applies only to the detail dialog fields. The main window as well as the spin multiplicity/open shells dialog field values are saved immediately when they are changed. This is done to maintain consistency between other tools currently running with the same calculation. Also note that a Final Edit operation automatically performs a save if necessary to generate an up to date input file.
Question: I received a succesful job submission message in the Job Launcher, what does this mean?
Answer: The successful job submission message from the Job Launcher can sometimes be misleading. The message is an indication that the job was successfully submitted on the specified machine. It does not indicate whether the computational code was able to parse the input file nor that the code has even been started. Watch for status updates for the calculation to indicate progress.
Question: My molecular orbital isosurfaces appear asymmetric. Why?
Answer: The molecular orbital isosurfaces generated in the Calculation Viewer may be asymmetric. This is caused by limitations in the 3D grid. The position and resolution of the grid may give this result. Also, the grid may not be aligned with the plane (or axis) of symmetry in the chemical system. The grid is constrained to be axes-aligned independent of the chemical system.
Question: I expected to see a number of processors statement when I performed a final edit on the input file within the Calculation Editor. Why is this statement missing?
Answer: The number of processors set in the Job Launcher will not appear in a "Final Edit" of the input file in the Calculation Editor. This field is added into the chemistry code input file during the launch process and not when the Calculation Editor generates the input file for Final Edit. It isn't necessary to manually set this parameter during Final Edit.
Answer: There is no notification sent by the Basis Set Tool for the Calculation Editor to know when new templates are defined. Either select the template from the Basis Set Tool instead of the Calculation Editor Quick Basis Set list or exit and restart the Calculation Editor to regenerate an updated Quick Basis Set list.
Question: Why are the values that I get for bond angles and distances slightly off?
Answer: In the Builder, typed-in values of distances and angles and the results of using manipulators are computed in single precision. This can result in a bond length of, say, 1.4999997 instead of 1.50. This is a limitation of the Molecular Inventor and Open Inventor visualization tools. Once in ECCE, all real arithmetic is 64-bit.
Answer: On IRIX platforms using drag and drop causes the calculation and project names to be uneditable. You can work around this by making a selection from any pop-up menu (eg, right mouse in the feedback message area and select clear.) This will clear the problem.
Question: Why are the Calculation Viewer left-hand side property displays being clipped and not sizing to fill the width of the entire panel?
Answer: When the third party X Window Widget set used for holding the property displays was upgraded for ECCE V1.4.2 several resizing problems cropped up. These have proven very elusive to track down and the vendor has yet to issue a fix. The workaround is to resize the entire left-hand side property panel by dragging the sash near the bottom of the vertical separator a few pixels. This will force all the property displays to resize.