Solving Gaussian03 Calculations with CoulSu & CalDSu

  • Thread starter lampo
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In summary, the conversation discusses a question about the use of Gaussian03 and the issue of the calculation requesting more processors than available. It is suggested to try increasing the number of processors or changing some parameters related to processor allocation.
  • #1
lampo
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Hi to all,
i'm not a specialist of gaussian03, so sorry if is a basic question
when i launch the DFT calculation sometimes, after several days that runs, if i check the file start to give me this lines.


Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
CoulSu: requested number of processors reduced to: 2 ShMem 1 Linda.
CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.
CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda.
CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.
... ... ... ... ... ... .. . ... ... ...

sometime arrive to the end of the calculation and sometimes give me error
have you a answer o suggest to do?
thanks in advance
 
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  • #2
. It sounds like the calculation is requesting more processors than you have available, so it is reducing the number of processors to something that can be accommodated. It's possible that the calculation is not able to complete because it doesn't have enough processors to finish. You could try increasing the number of processors or changing some of the parameters related to the processor allocation.
 

1. What is Gaussian03 and how does it work?

Gaussian03 is a software program used for computational chemistry calculations. It uses Gaussian basis sets and the Hartree-Fock method to solve quantum mechanical problems.

2. What is the purpose of using CoulSu and CalDSu with Gaussian03?

CoulSu and CalDSu are add-on programs that enhance the performance of Gaussian03 by providing additional features for solving complex calculations, such as molecular dynamics simulations and solvation effects.

3. How do I install and set up CoulSu and CalDSu with Gaussian03?

The installation process for CoulSu and CalDSu can vary depending on your operating system and version of Gaussian03. It is recommended to follow the instructions provided by the developers of these programs for proper installation and setup.

4. Can CoulSu and CalDSu improve the accuracy of Gaussian03 calculations?

Yes, CoulSu and CalDSu can improve the accuracy of Gaussian03 calculations by including additional factors such as solvation effects and environmental interactions that are not accounted for in the standard Gaussian03 program.

5. Are there any limitations or compatibility issues when using CoulSu and CalDSu with Gaussian03?

There may be compatibility issues with certain versions of Gaussian03 and operating systems when using CoulSu and CalDSu. It is important to ensure that you have the correct versions and configurations for optimal performance. Additionally, CoulSu and CalDSu may not be suitable for all types of calculations and may have limitations in certain scenarios.

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