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Anonymous
Posted on Friday, December 05, 2003 - 10:17 am:   

I've got some trouble with the GAMESS output - it seems not to be parsed correctly. The jobs I can create run but i don't get the results. If I setup the input manually the GAMESS-out seems to to o.k.
Is there a GAMES-OSX version running fine with the lastest WebMO-release?
schmidt
Posted on Monday, December 08, 2003 - 8:46 pm:   

If you could send a copy of the output file, I will take a look at it and try to figure out the parsing error.
Mark Iannone
Posted on Saturday, December 10, 2005 - 2:55 pm:   

I am running WebMO Pro version 6.0.002p, using GAMESS version 6/27/05. When I submit geometry optimization jobs, they are reported as "failed" and none of the calculated quantities are available. However, the GAMESS output file reports successful calculation and the geometry apparently has been optimized. If the job is resubmitted as molecular energy, then the various quantities and viewers become available. I would appreciate suggestions as to how to remedy the need to submit each job twice. Thanks.
s
Unregistered guest
Posted on Tuesday, October 06, 2009 - 2:25 pm:   

hi
I'm trying to calculate the electron density of some heterocylic compounds with gamess to predict the regioselectivity of these compounds, but in my output the electron density of all the carbons in the ring are similar I think that must be wrong but I just don't understand what the reason is.
I would be grateful if you help me.
0801-0904-5657
Unregistered guest
Posted on Thursday, March 31, 2011 - 1:36 pm:   

i keep getting this message when i run gamess for vibrational analsysis using DFT for any molecule
'YOU MUST ASSIGN GENERIC NAME RESTART WITH A SETENV'
with
webmo version 10.1.002
gameess version 10
a solution is most welcome.
kushal
0801-0904-5657
Unregistered guest
Posted on Thursday, March 31, 2011 - 1:38 pm:   

contd from above.
while geometry optimisation is is working fine
JR Schmidt
Moderator
Username: Schmidt

Post Number: 180
Registered: 11-2006
Posted on Thursday, March 31, 2011 - 1:49 pm:   

This is fixed in the development version, but not yet in the release. Add the line:

$ENV{'RESTART'} = $output_file.".rst";

around the similar looking statements in run_gamess.cgi.
Anonymous
 
Posted on Saturday, February 04, 2012 - 8:03 am:   

It seems my problem is related to above discussion thread. I am using
WebMo 10.1.002
winGamess 10

I placed the 'RESTART' line into the run_gamess.cgi file and I am continuing to get the same msg:
'YOU MUST ASSIGN GENERIC NAME RESTART WITH A SETENV'
on a vibrational analysis run.

Any additional thoughts???

Thanks in advance.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 224
Registered: 11-2006
Posted on Saturday, February 04, 2012 - 10:15 am:   

Try upgrading to the most recent version of WebMO, which should resolve this issue.
Anonymous
 
Posted on Sunday, February 05, 2012 - 6:47 am:   

Did that - After installation, no jobs running. Only msg back was:
'Cannot execute c:/WinGAMESS/rungms.bat: Inappropriate I/O control operation'
JR Schmidt
Moderator
Username: Schmidt

Post Number: 225
Registered: 11-2006
Posted on Sunday, February 05, 2012 - 1:56 pm:   

Is GAMESS installed in that directory? Does rungms.bat exist?
Anonymous
 
Posted on Friday, February 10, 2012 - 6:21 am:   

(Continuing from last Anonymous post, above)

Sorry for the delay in response - busy week at work and not much time for computational fun. Here's where I am this weekend:

1- After the 'Cannot execute' error, I went back to WebMO-10 until I understand what to fix. Luckily backed up everything, since it required me to remove all three WebMO-specific directories to go backwards - or at least it seemed to...this was probably good since I probably don't back up (off-system) as routinely as I should.

2- Checked C:\WinGAMESS directory:
Yes - GAMESS is installed in C:\WinGamess and
No - There is no rungms.bat
The only *.bat files are the ones that I created to make sure I did not have a problem with my WinGAMESS binary. Specifically, I tested the HSSEND=.T. flag to evaluate the hessian after geometry optimization, which worked fine from stand alone bat file, but where it dumps with the SETENV error during WebMO submission of jobs.

If there is a fix, I'll give v12 a try. I'm assuming there is a WebMO specific bat file that needs to be there, but the WinGAMESS directory was not what the installer found. However, I am in the middle of submitting some more geo-opts, and will probably not try the install again until I finish this part of the work (time frame late Feb. or early Mar.)

Cheers
JR Schmidt
Moderator
Username: Schmidt

Post Number: 229
Registered: 11-2006
Posted on Friday, February 10, 2012 - 10:19 am:   

I would hold off until v12.1 is released, and then:

1) Upgrade to WebMO 12.1
2) Upgrade to the most recent version of GAMESS (i.e. the NON CYGWIN version, as this is no longer supported)

Right now the situation is confusing as the GAMESS folks recently switched the Windows binary from a Linux-port (using CYGWIN) to a native Windows binary. It is too hard to support both, so I have moved to the latter.
Anonymous
 
Posted on Friday, February 17, 2012 - 4:57 am:   

Thanks for all your help - I downloaded the latest GAMESS msi and will give that a try in a week or so. Just want to add - It has been a pleasure using WebMO. The interface is great, intuitive and fast. It makes checking my jobs mid-stream easy, so I can visualize the optimizations on more complicated structures. For me though, I think the best part is probably that WebMO keeps all my output organized so much better than I did when just submitting jobs from the command line.

Wonderful program!!!

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