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Jobs failing immediately using GAMESS Log Out | Topics | Search
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James Baglini Jr
Unregistered guest
Posted on Tuesday, November 29, 2011 - 12:08 pm:   

I recently downloaded Webmo and Gamess.32 for use in studying simple molecules, and I believe I have setup the programs appropriately, but I can not get any jobs to succeed. I create a CO2 molecule, and use Cartesian Coordinates, and try to perform a Geometry Optmization but it simply fails after 4-5 seconds. I have attached the raw output.
text/plainGeometry Optimization for CO2
Raw Output Geo Opt for CO2.txt (6.6 k)
JR Schmidt
Moderator
Username: Schmidt

Post Number: 213
Registered: 11-2006
Posted on Tuesday, November 29, 2011 - 2:48 pm:   

The Windows version of GAMESS requires you to install MPIEXEC. See the GAMESS-32 setup guide:

http://www.msg.chem.iastate.edu/~sarom/WinGAMESS-setup-guide-32.pdf
James Baglini Jr
Unregistered guest
Posted on Tuesday, November 29, 2011 - 6:05 pm:   

That's the heart of the problem... I have downloaded MPIEXEC as shown in the setup guide, and I still get this error. I have gone into my System -> Advanced Settings -> Environmental Variables and have seeen that it shows a path to where the mpiexec file is located. Yet somehow I am still getting the error. Any ideas?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 214
Registered: 11-2006
Posted on Tuesday, November 29, 2011 - 6:08 pm:   

You may need to hard-code the path to mpiexec into the rungms.bat command (in the GAMESS.32 directory). This was not required in my testing, but it should do the trick.
James Baglini Jr
Unregistered guest
Posted on Tuesday, November 29, 2011 - 6:43 pm:   

That makes sense, but how would I go about actually doing that (sorry for my lack of code manipulating skills)?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 215
Registered: 11-2006
Posted on Tuesday, November 29, 2011 - 6:51 pm:   

Before you do anything else, open up an command prompt and type "mpiexec". You should see some output from mpiexec. If not, then mpiexec is not installed correctly / in the path. Note that nothing else was required in my testing to make GAMESS work with WebMO.

If that DOES work, then you could try the following. There should be a DOS batch file (rungms.bat) in c:\gamess.32. You may need to changes the lines containing "mpiexec" (no quotes) to something like "C:\Program Files\Microsoft HPC Pack 2008 SDK\Bin\mpiexec" (quotes required!)
James Baglini Jr
Unregistered guest
Posted on Tuesday, November 29, 2011 - 7:39 pm:   

Success! Thanks for all the help in ending this nightmare.

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