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MOPAC2012 supported by WebMO? Log Out | Topics | Search
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John Keller
Unregistered guest
Posted on Tuesday, August 07, 2012 - 6:03 pm:   

Seems to be different licensing scheme, and James Stewart says MOPAC2009 will no longer be supported.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 286
Registered: 11-2006
Posted on Tuesday, August 07, 2012 - 6:15 pm:   

I haven't looked at this yet, but our intent is certainly to support MOPAC 2012. I cannot guarantee that the current version of WebMO will work without modification.
John Keller
Unregistered guest
Posted on Tuesday, September 18, 2012 - 5:04 am:   

I am running WebMO 12.1 enterprise. MOPAC2009 works fine - if it is installed already. If I try to install MOPAC2009 now, mopac says "the .exe has run out: please download MOPAC2012." OK, so I got MOPAC2012, installed it in /usr/local/mopac2012/ using the old password. It works. And, I can set up that compute node with MOPAC2012 under Interface Manager (although it is labeled "20o9" and not "2012".) However, when I run a simple job, WebMO says the job failed. If you look at the mopac output, in fact it did not fail and the output is identical to the same job run on another compute node running the old MOPAC2009! Is it possible an upgrade to v 13 will fix this problem?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 303
Registered: 11-2006
Posted on Tuesday, September 18, 2012 - 10:04 am:   

I believe I need to tweak even v13 for MOPAC 2012. This should happen in the next several weeks. The MOPAC 2012 release happened later into the v13 development cycle, and was not supported in the initial release of v13. I anticipate the changes will be minor.
Anonymous
 
Posted on Tuesday, September 18, 2012 - 11:48 pm:   

I purchased the WebMO 13.0 recently and I got the same problem for MOPAC2012.
Do you think that I need to buy the upgrade after you fix it? If it is really minor, could you let us know how to modify it?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 304
Registered: 11-2006
Posted on Wednesday, September 19, 2012 - 10:01 am:   

All minor upgrades are free, so you should be able to just download the new release and do an upgrade. Look for a fix within two weeks. (I need to apply for a MOPAC2012 license!)
John Keller
Unregistered guest
Posted on Friday, September 21, 2012 - 1:05 am:   

Thanks for looking at this, JR. Will there be a patch or upgrade that fixes this in v 12.1 as well?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 305
Registered: 11-2006
Posted on Friday, September 21, 2012 - 10:01 am:   

There will not be an official patch for 12.1. But if the changes are small enough, I will consider sending one out as requested. If the changes are more substantial that will not be feasible.
John Keller
Unregistered guest
Posted on Friday, October 26, 2012 - 1:44 am:   

Would it possible for users to manually fix WebMO 12.1, if you give us a hint as to where to start?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 317
Registered: 11-2006
Posted on Friday, October 26, 2012 - 1:14 pm:   

It is probably possible to get things working, at least mostly, in WebMO 12 by patching the "parse_mopac_version" subroutine to recognize MOPAC 2012, but no guarantees. I don't recall if there were substantive changes.
John Keller
Unregistered guest
Posted on Monday, January 14, 2013 - 2:39 pm:   

Can you provide detailed directions that describe how I would modify WebMO 12 so that it will run MOPAC2012?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 323
Registered: 11-2006
Posted on Monday, January 14, 2013 - 2:49 pm:   

Check out the parse_mopac.cgi in WebMO 13 free. I don't recall all of the changes, but this may be you started.
John Keller
Unregistered guest
Posted on Monday, January 14, 2013 - 4:28 pm:   

OK, I see an additional line near the top about MOPAC2012. That can be inserted.

Further comparing the WebMO 12.1 vs WebMO 13.0 versions of parse_mopac.cgi versions, it looks like the WebMO 13 version does not contain the parse_mopac_scan or parse_mopac_orbitals subroutines found in WebMO 12.1. Is
John Keller
Unregistered guest
Posted on Tuesday, January 15, 2013 - 5:24 pm:   

To Install MOPAC2012 on WebMO Pro/Ent 12.1 (Linux OS)

1. On each compute node (or on THE WebMO computer) install MOPAC2012. Just follow the directions on WebMO support page under Support, Linux compilation instructions, MOPAC2009 (binary), and wherever "2009" appears, substitute "2012".

2. Log on to the WebMO server as root, open parse_mopac.cgi file (using say gedit) in the /home/webmo/pubic_html/cgi-bin/webmo directory (where there are many cgi scripts that run WebMO..). In the first subroutine entitled "sub parse_mopac_version", copy the 5th entry and insert it just below to make a 6th entry changing it to: "$i = search_from_beginning("MOPAC2012"...)". Save the modified file.
[You may wish to first save an unmodified version of this file as "parse_mopac.cgi.OLD" so that if anything goes wrong you can go back to the original.]

3. Log on to WebMO as admin, go into Interface Manager, select the compute node where MOPAC2012 was installed, enable MOPAC. Click Edit Interface icon, change Mopac path to "/usr/local/mopac2012/MOPAC2012.exe" (no quotes). Change External parameter dir to "/usr/local/mopac2012" (no quotes).
["Mopac 2012" still does not show in the drop-down menu under "Mopac version" but users do not see a version number when they use MOPAC anyway Just choose anything.]
John Keller
Unregistered guest
Posted on Wednesday, February 13, 2013 - 4:14 am:   

More MOPAC2012 adventures. Under any flavor of linux, this program requires several 32-bit libraries to be installed in the /lib directory. CentOS-6.3-x86_64 (a RedHat derivative), and perhaps earlier versions, installs only 64-bit libraries, and not 32-bit ones, nor does it include the latter in the Add/Remove Software list. However, the necessary libraries can be easily obtained by two steps:

# yum install glibc.i686
# yum install libgcc_s.so.1

After this is done, MOPAC2012 installs correctly on CentOS-6.3-x86_64:
# /usr/local/mopac2012/MOPAC2012.exe {license}
John Keller
Unregistered guest
Posted on Wednesday, June 12, 2013 - 5:23 pm:   

update for CentOS 6.4

This still works fine:
# yum install glibc.i868

But this give an error message:
# yum install libgcc_s.so.1

Workaround: Find a copy of the following file and (as su) copy it into /lib directory:

libgcc_s-4.4.6-20120305.so.1

Then create a link to it by command:

# ln -s /lib/libgcc_s-4.4.6-20120305.so.1 /lib/libgcc_s.so.1

Now MOPAC2012 installs properly.
John Keller
Unregistered guest
Posted on Tuesday, July 01, 2014 - 1:31 pm:   

The first command in the above post should be
# yum install glibc.i686

(not ..i868)
stephen f.
Unregistered guest
Posted on Thursday, May 26, 2016 - 7:35 pm:   

I am running Webmo Pro Version: 15.0.003p and installed MOPAC2016. Everytime mopac runs, webmo thinks the job failed. Looking at the output, the job ended normally. Clearly, webmo is not parsing the output correctly. What can I do?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 506
Registered: 11-2006
Posted on Thursday, May 26, 2016 - 9:13 pm:   

Dear Stephen,

There are some parsing changes required for MOPAC 2016. It is supported by WebMO 16 and higher. Alternatively, if you peruse the message boards on the support forum you may find some of the details regarding the required changes / patches.
stephen f.
Unregistered guest
Posted on Thursday, June 16, 2016 - 1:55 pm:   

Got it! I edited the parse_mopac.cgi file and now it works fine except for one thing. When I run a MO job, everytime I want to look at the MO I get "Error reading file" "unknown file type". How do I fix this?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 508
Registered: 11-2006
Posted on Thursday, June 16, 2016 - 1:58 pm:   

Not sure if this is related to other parsing changes, etc. Remember, what you are doing is unsupported. You can try saving the MO (disk icon) then opening it directly in MOViewer.

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