The Output File

The output file eontains more information than the geo file and is documented to be easily understood by the human reader. The first bloek of information (PART 1) is an eeho of the input file with some explanatory notation. The dieleetrie eonstant is arbitrarily set at the default value of 1.5. Default values are autornatieally used in 

CONFORMATIONAL ENERGY, PART 1 GEOMETRY AND STERIC ENERGY OF INITIAL CONFORMATION. 

GEOMETRY OPTIMIZATION IS CONTINUED UNTIL ATOM MOVEMENT CONVERGES WITHIN FOLLOWING VALUES  

WITHIN AVERAGE MOVEMENT 0.00001 A (LIMIT 0.00007 A) MAXIMUM MOVEMENT 0.00003 A (LIMIT 0.00073 A) GRADIENT 

In the case of a polyatomic molecule, rotation can occur in three dimensions about the molecular center of mass. Any possible mode of rotation can be expressed as projections on the three mutually perpendicular axes, x, y, and z hence, three moments of inertia are necessar y to give the resistance to angular acceleration by any torque (twisting force) in a , y, and z space. In the MM3 output file, they are denoted IX, lY, and IZ and are given in the nonstandard units of grams square centimeters. 

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File 4-3 Conclusion of the Output File for Minimal Ethylene. 

Unlike program MM3, input format is not strict. The output file is fomiatted by TINKER, but the input file does not have to resemble it. After a successful run on H2O, ti y cutting down on the number of spaces between elements in the input file until you have anived at File 4-4. Do the more compact files run Does File 4-4 run ... 

This identifier will be echoed in the output file. The third line is a spacer or a second comment line, and the fourth line identifies the atom (in either upper or lower case). 

When running SCREEN for a point source, or for flare releases and area sources discussed below, you are first asked to provide a one line title (up to 79 characters) that will appear on the output file. You will then be asked to identify the source type, and should enter P or p for a point source (the model will identify either upper or lowercase letters and will repeat the prompt until a valid response is given). For a point source, you will be asked to provide the following inputs ... 

Thus, if you wish to save the results of a particular run, you must change the name of the output file using the DOS RENAME command (e.g., type REN SCREEN.OUT RUNl.OUT), or simply print the file using the option at the end of the program. 

For examples of the output files refer to Section 7.4 for the example of analyzing a faiill Ircc for a chemical process vessel rupture. 

This directory contains the USEPA Pesticide and Industrial Chemical Risk Analysis and Hazard Assessment system. Documentation for PIRANHA is contained in a MANUALS subdirectory enter PIRANHA C where C is a hard disk to receive the output files to run the sy stem. For efficient operation of PIRANHA, transfer the files from the CD-ROM to your hard disk, (it requires 28 MB). Data files are accessed from the CD-ROM when running PIRANHA. 

Neither frequency job produces any imaginary frequencies, indicating that both structures are minima. A quick way to check for this is to search the output file for the string imagin such a search indicates that there is no matching line in the file. 

Run a single-point energy calculation on methanol using the HF/6-31++G(d,p) model chemistry, including the GFPrint and GFinput keywords in the route section which request that the basis set information be included in the output file (in tabular and input format, respectively). Examine the basis set output and identify its main components. 

The line beginning with is the route section for this job. The first line of the route section always begins with a pound sign in the first column (UNIX folks this is not a comment marker). T requests terse output from the program (only the essential results), alone requests normal (traditional) Gaussian output, and P requests more detail in the output file. 

This wiil return you to the main program window. Notice that the Output File display now contains the name of the file where output from this job will go, Water.Out. Output will also appear in the large window below the Run Progress display. 

The output of a CA simulation carried out on a computer comes in two different forms a visual output that is displayed on the computer screen, and numerical data summaries compiled in output files that are generated during each run. The visual output allows the observer to follow the system as it evolves, and can be very helpful in comprehending the overall process of the system s evolution. The data summaries in the output files are more suitable for quantitative analysis of the details of this evolution. 

You may wish to rename the output file so that it will not be overwritten when you run the same Example again. For this, it is recommended that you choose a name that you can easily relate to the appropriate topic and Example. You may want to remove this file from the CAOutput subdirectory, to keep the directory from becoming too crowded. 

Step 5. After the simulation, you can find the report file in the CAOutput directory. At this point you may wish to rename the output file so that you can relate it to the specific settings employed. You may also wish to remove this file from the CAOutput subdirectory so that this directory does not become too crowded. If you wish to perform a statistical analysis of the simulation data, you can import the data into an appropriate statistical analysis program, such as Microsoft s EXCEL ... 

If the above sketched quality checks flag for an unacceptably distorted or unrealistic geometry and the program cannot remedy this, it should be good practice not to send the questionable structure to the output file. 

The coordinates of the two valid intersection points for each real line can be stored in an array. When all intersections have been calculated, this array constitutes the output file to the plotter, which should be programmed to draw straight lines between the coordinate pairs corresponding to a given line. It is useful... 

The Treeview program is launched and the output file from GeneCluster loaded in the file menu. This creates a thumbnail image of the cluster results with upregulations in shades of red and downregulations in shades of green see Fig. 16.2B), see Note 43). 

The results are also contained in the output file. To examine the output file, select PSpice and then View Output File from the Capture menus. The output file will be displayed by Capture ... 

SOLUTIOR Set up a Bias Point analysis and then simulate the circuit. The results can be viewed on the schematic or in the output file ... 

For a BJT, the Bias Point Detail gives the collector current, the collector-emitter voltage, and some small-signal parameters for the BJT at the bias point. For a jFET, the Bias Point Detail gives the drain current, the drain-source voltage, and some small-signal model parameters at the bias point. The results of the Bias Point Detail are contained in the output file. We will illustrate the Bias Point Detail analysis with the circuit below ... 

The results are given in the output file. Use Examine Output from the PSpice menu to view the results. 

Since we are using a print statement, the results will be saved in the output file and there is no need to run Probe to view the results. We will disable Probe. Select the Probe WlPt/OW tab ... 

We would like to see the output file occupy a bit more space in the window. Click on the I2SJ in the simulation status window and the message window to close the windows ... 

The results are printed near the bottom of the output file. Click the LEFT mouse button on the vertical scroll bar until you see the text shown below ... 

The order in which the results of the print statement are written to the output file may be different for your simulation. The order of the displayed results depends on the order in which you placed the print statements in your schematic. 

For multiple frequencies, the results can be viewed graphically using Probe. For a single frequency, the results can be viewed as text in the output file. Use the Print part to generate text output. 

Convergence problems have been observed in some transient simulations of circuits with switches, such as the circuit on page 334. You will notice this error because the transient simulation terminates prematurely. If you look at the output file, an error message near the end of the file will indicate a convergence problem. The problem can be fixed by choosing a smaller value of Maximum Step Size, or by using one of the methods mentioned in Section 6.A.3. 

Select the Output File Options button and fill out the dialog box as shown ... 

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