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QC-Lab

By Baudilio Tejerina

Northwestern University

Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules

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Version 3.6 - published on 10 Mar 2014

doi:10.4231/D3RR1PM84 cite this

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  1. 0 Like 0 Dislike

    Tanya Faltens

    5.0 out of 5 stars

    This is one of the most popular simulation tools on nanoHUB. Many problems must have been fixed since some of the early comments. There is a guide on nanoHUB that might be useful: https://nanohub.org/topics/QCLabmod00 . This provides instructions for a virtual lab using QC tool that is used in a general chemistry class, and should be very helpful for those just getting started with this simulation tool. There are also links to support materials in the “About” page.

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    1. Baudilio Tejerina

      Hi Tanya. Thanks for the comment. Yes, there have been quite a few improvements in the current version: The computational engine (GAMESS) has been updates to the latest version, as well as the GUI for the graphical analysis of the calculation (MacMolPlt). Additionally, the underlaying management scripts have also undergone substantial updates. This facilitates the execution of the jobs in the NanoHUB computer clusters, faster parsing of log files and also automatic opening of the GUI after successful calculations. Regards, Baudilio

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    Anonymous

    1.0 out of 5 stars

    has potential but crashes and freezes every 2 seconds which makes this program completely unbearable to use.

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    1. Baudilio Tejerina

      Dear Anonymous: I would like to help with the problems you are experiencing using QC-Lab. Can you describe the molecular system you are studying? It frequently happens that users tend to push the limits of the computational engine behind the user interface and that brings about the hanging. Unfortunately, there is no easy way to prevent that from happening or, to warn the user before hand. In other instances, the computer facility at the NCN is at a peak of use, namely during a class or a homework: many people using it at the same time. Regards, Baudilio

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    Anonymous

    1.0 out of 5 stars

    I cannot handle the multitude of problems that QC-lab throws at my face. I have literally spent 4 hours watching the program either not respond or crash completely. When I type, QC-Lab just decides to not respond to my commands. My friend, who is also using this program beside me, has witnessed it crash or result in error, setting him back on a project with a restricted deadline. I literally had to hold him back to keep him from strangling the nearest small animal.

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    1. Baudilio Tejerina

      Dear Anonymous: I am really sorry for your frustration. It has also happened to me, many times, that the “program/interface/computational engine” combination has given me a hard time. It usually happens that we (users) cannot predict whether the molecular system we want to calculate is too big for the available resources so, the program just crashes or, even worse, it hangs with no message about the problem. If you could share with me what type of molecules you are trying to study, (size: number of atoms. basis set and theoretical level: HF, MP2, or DFT), I’d be glad to help you. Regards, Baudilio

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    Anonymous

    1.0 out of 5 stars

    A terrible user interface and unexplainable crashes combined make this one of the most elaborate torture devices ever devised by man.

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    1. Baudilio Tejerina

      Dear ‘Anonymous’ user: Like yours, there have been many, many complaints about this tool. And I understand your frustration. Please believe me. Although I would -no body knows how much- I’d wish to improve the performance and its user-friendliness so that it could be gradually more and more useful to all. However, and very unfortunately, I have never received any constructive critic that I could use to do so. If you please be so kind to describe the problem(s) you’re undergoing, I may be able to help. Very respectfully, Baudilio Tejerina

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    2. Alex Hurd

      Ah! Mr. Tejerina. First off, thank you very much for your reply. I’ve worked with a lot of programs by authors who rarely revise their work. I apologize for the lack of ‘construct’ in my initial criticism. My main complaint is the unexplained crashes the tool experiences. As the tool runs, I can see a brief flash of red text explaining the error, but once the tool finishes running, I can’t view the output log to see the error or how to correct it. After a few more attempts, without changing any of the inputs, it suddenly works, without explanation. The interface problem may be more to do with my specific assignment than your program, but it were easier to make side by side comparisons of different simulations, that would be extraordinarily useful. Again, I apologize for my first post. I should not have written it after a full afternoon’s struggling with this assignment and program. All frustration is directed at the program, not you, and I’m sorry that I was unconstructive. It is certainly a powerful tool, but difficult to use.

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    3. Alex Hurd

      Ah! Mr. Tejerina. First off, thank you very much for your reply. I’ve worked with a lot of programs by authors who rarely revise their work. I apologize for the lack of ‘construct’ in my initial criticism. My main complaint is the unexplained crashes the tool experiences. As the tool runs, I can see a brief flash of red text explaining the error, but once the tool finishes running, I can’t view the output log to see the error or how to correct it. After a few more attempts, without changing any of the inputs, it suddenly works, without explanation. The interface problem may be more to do with my specific assignment than your program, but it were easier to make side by side comparisons of different simulations, that would be extraordinarily useful. Again, I apologize for my first post. I should not have written it after a full afternoon’s struggling with this assignment and program. All frustration is directed at the program, not you, and I’m sorry that I was unconstructive. It is certainly a powerful tool, but difficult to use.

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    4. Baudilio Tejerina

      Thanks for the feedback. When a run crashes, the information passing by the screen is saved so one can analyze the causes and take the appropriate action to correct the problem. In the pull-down menu labeled “Result:” select the option “Incomplete RUN”. This contains the report of the job. At the bottom, you will find the reason of the crash. The message in red comes from the operating system and hardly ever helps. It’s the part (few lines) above that what will actually tell you what’s gone wrong. The fact that, for a given same simulation, the program sometimes runs some others doesn’t, it’s really weird. Regards, Baudilio PS: Please note that the program is limited by the size of the system you’re studying (number of atoms, basis functions, and Hamiltonian) and the computational resources available and provided by the NCN. There is no manual for this program (nor for any other) that teaches you about it this sort of issues better than your own experience.

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    5. Alex Hurd

      Thank you for the help. It seems to be working much better today. What you said about a manual is interesting. A help file or tutorial is probably what this program needs more than anything. Perhaps the reason for all the complaints is because no one really knows how to use this program without a lot of experience.

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  5. 0 Like 0 Dislike

    Anonymous

    1.0 out of 5 stars

    AWFUL! This program is from the stone age. It flashes every second! You can\‘t even minimize the thing because you lose half the screen.

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    1. Baudilio Tejerina

      I can\‘t agree more: I used to complain about the exact same issues myself \“flashes every second\” and \“can\‘t minimize the screen\” until I realized -actually I was told- that the problem was caused by the graphics card I had in my computer: it was from \“the stone age\”.

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    Anonymous

    1.0 out of 5 stars

    Worst program ever. I have never used something so frustrating and poorly organized. The arrows stick all over the screen making it basically useless. I can’t believe I’m paying 50k a year to be forced to use this stupid website. Also, it crashes for no damn reason even after entering the correct coordinates that had JUST WORKED on the program. This is garbage.

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    Anonymous

    1.0 out of 5 stars

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    Anonymous

    1.0 out of 5 stars

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    Anonymous

    1.0 out of 5 stars

    Utter and complete garbage.

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    Anonymous

    1.0 out of 5 stars

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    Vanessa Valenzuela

    1.0 out of 5 stars

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    Anonymous

    1.0 out of 5 stars

    horrible. very poor directions, very slow, screen does not refresh itself so it gets covererd in arrows and you can not see the drop menues. very confusing.

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    Matt Gallovic

    1.0 out of 5 stars

    freezes too many times for me to count

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    Fred Arnold

    4.0 out of 5 stars

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nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.