From NWChem
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| 9:38:53 PM PDT - Wed, Aug 1st 2012 |
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Hi,
I get the following error when i try to start ecce on Ubuntu 12.04 64-bit
doudou@Doudou-PC:~$ ecce
Starting ECCE ... please wait
./gateway: symbol lookup error: /usr/lib/i386-linux-gnu/libXfixes.so.3: undefined symbol: _XGetRequest
Any ideas on how to fix this? Thanks
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| 11:48:39 AM PDT - Wed, Aug 15th 2012 |
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It looks like the version of libXfixes.so.3 that is being used might be 32-bit instead of 64-bit as needed. I assume you installed the "m64" version of the ECCE binary distribution rather than the "m32" version? Do a "file /usr/lib/i386-linux-gnu/libXfixes.so*" to check if this library is 32-bit. On my Unbuntu 11 system it uses /usr/lib/x86_64-linux-gnu/libXfixes.so.3 which is definitely 64-bit and works fine. So, maybe you have 32-bit compatibility libraries installed (my Ubuntu system has no files in /usr/lib/i386-linux-gun) and for some reason (maybe your $LD_LIBRARY_PATH?) it is finding the wrong version? Or you installed the the m32 version of ECCE instead of m64?
Only other thing I can think of is the ECCE has some compatibility issues with Ubuntu 12, which I've never tested with as it is newer than the current ECCE release. In that case you will need to build ECCE from source code rather than using a binary distribution. That is not an overly difficult process given the documentation and build script provided.
Best regards,
Gary Black, ECCE project lead
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Clicked A Few Times
Threads 11
Posts 32
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| 2:28:37 PM PDT - Wed, Aug 15th 2012 |
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Quote:Gary Aug 15th 11:48 amIt looks like the version of libXfixes.so.3 that is being used might be 32-bit instead of 64-bit as needed. I assume you installed the "m64" version of the ECCE binary distribution rather than the "m32" version? Do a "file /usr/lib/i386-linux-gnu/libXfixes.so*" to check if this library is 32-bit. On my Unbuntu 11 system it uses /usr/lib/x86_64-linux-gnu/libXfixes.so.3 which is definitely 64-bit and works fine. So, maybe you have 32-bit compatibility libraries installed (my Ubuntu system has no files in /usr/lib/i386-linux-gun) and for some reason (maybe your $LD_LIBRARY_PATH?) it is finding the wrong version? Or you installed the the m32 version of ECCE instead of m64?
Only other thing I can think of is the ECCE has some compatibility issues with Ubuntu 12, which I've never tested with as it is newer than the current ECCE release. In that case you will need to build ECCE from source code rather than using a binary distribution. That is not an overly difficult process given the documentation and build script provided.
Best regards,
Gary Black, ECCE project lead
Hi Gary,
Thanks for your reply. But for some reason version 6.3 64-bit worked on Ubuntu 12.04. You are right: I have an older laptop with Ubuntu 11.10, I installed ECCE6.2 on it and worked like a charm. But when I upgraded to 12.04 it stopped working. Version 6.3 on the other hand worked. Seems that version 6.3 is Ubuntu 12.04 friendly.
I have another question that is totally unrelated to installation of ECCE. I am sorry if the question is stupid, I am totally new to ECCE. ECCE seems to have many great options, however for me, since I run all NWChem on my personal desktop. I really only need the following.
1) Generate the NWChem file and save it, and then manually run the NWChem job from the terminal
2) Load the output file in order to view optimized geometries and/or MOs
I couldn't figure out how to do this, nor was I able to find the proper documentation. Can you tell me how or where I can read about this. Thanks!
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| 3:25:39 PM PDT - Fri, Aug 17th 2012 |
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Glad ECCE 6.3 isn't having the same problems for you as ECCE 6.2.
In terms of your other questions:
1) There are two ways I can think to save the NWChem input file so you can run the job outside of ECCE. The first is using the Calculation Editor "Final Edit" button. Simply bring up the input file in an editor using Fijnal Edit and then write it out to a local disk file (ECCE saves it on the Apache2 web server normally). For instance, if you get a "vi" session using final edit, you would do a ":w /tmp/nwchem.nw" to save it. The second way to do it would be through the Organizer application. First make sure the "Show ECCE Internal Files" checkbox is selected in the Options menu. Then in the left-hand tree expand the desired calculation and then the "Inputs" folder under the Calculation. There you should see the "nwch.nw" file. Select that and then use the download icon in the Organizer toolbar (second from the far right with the big yellow arrow) to save it to local disk.
2) Importing NWChem output files is done through either the Organizer or the Calculation Viewer. Doing it through the Organizer permanently saves the imported calculation while in the Calculation Viewer the results will need to be re-imported each time you want to view them. With either application you use the "Import Calculation from Output File..." item in the File menu. With the Organizer you need to have the parent folder selected in the left-hand tree for the new calculation.
Best regards,
Gary
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