NMR Spin-evolution simulations

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Discussion Overview

The discussion centers around issues encountered while running spin-evolution simulations involving spin 1/2 nuclei, specifically when attempting to increase the number of nuclei from 8 to 12. Participants explore potential causes of memory allocation errors and seek advice on possible solutions or workarounds.

Discussion Character

  • Technical explanation, Debate/contested, Experimental/applied

Main Points Raised

  • Peter reports an error message related to memory allocation when attempting to simulate 12 spin 1/2 nuclei, suggesting that the issue may not be specific to his hardware.
  • One participant suggests that software tech support might be more appropriate for such issues, implying that the problem may not be purely physics-related.
  • Another participant proposes that writing a custom script might be necessary, noting that memory allocation issues can arise with complex simulations and mentioning that MATLAB may handle up to approximately 10 spins.
  • Peter acknowledges the suggestion and expresses intent to explore further.

Areas of Agreement / Disagreement

Participants do not reach a consensus on the best approach to resolve the memory allocation issue, with differing views on whether to seek software support or to write a custom script.

Contextual Notes

There are limitations regarding the assumptions about memory requirements for simulations with varying numbers of spins, and the discussion does not resolve the specific technical error encountered.

Who May Find This Useful

This discussion may be useful for researchers or practitioners involved in spin-evolution simulations, particularly those facing similar memory allocation challenges in computational physics or related fields.

peterjaybee
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Hello, I have been running spin evolutions with 8 spin 1/2 nuclei, but I am having issues increasing the number of spin 1/2 nuclei to 12. I get the following error message in command prompt.

Firstly Spinevolution appears to be loading as normal, but then after a minute or so the simulation stops and the screen reads "Error encountered whileallocating 128MB of memory, Error computation failed"

This has happened on two separate pc's and so is unlikely to be a fault with the pc.

Does anyone know what this message means and if there is a way around it by changing settings or something?

Kind Regards,

Peter
 
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Um, this forum is about physics. Software tech support questions are better posed to the people who made the software.
 
You may need to write your own script for this one. While I have never simulated density matrices of this complexity, I have heard that memory allocation issues can become as issue unless you start from the bottom up for you simulation. Look around though, since many groups have already written "canned" scripts for this. MATLAB should handle up to ~10 spins if I'm not mistaken. Hope this helps
 
Thanks, ill have a look
 

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