NMR Spin-evolution simulations

In summary, the person is having issues increasing the number of spin 1/2 nuclei for their spin evolutions simulation. They received an error message about memory allocation and are seeking help on how to fix it. They were advised to try writing their own script or using pre-existing scripts from other groups.
  • #1
peterjaybee
62
0
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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  • #2
Um, this forum is about physics. Software tech support questions are better posed to the people who made the software.
 
  • #3
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
 
  • #4
Thanks, ill have a look
 

Related to NMR Spin-evolution simulations

What is NMR Spin-evolution simulation?

NMR Spin-evolution simulation is a computational technique used to model the behavior of nuclear spins in a magnetic field. It is commonly used in nuclear magnetic resonance (NMR) experiments to predict the outcome of different experimental conditions.

What are the applications of NMR Spin-evolution simulation?

NMR Spin-evolution simulation is commonly used in various fields such as chemistry, biochemistry, and materials science to predict the behavior of molecules and materials in a magnetic field. It is also used in the development of new NMR techniques and in the interpretation of experimental data.

What factors are considered in NMR Spin-evolution simulation?

Some of the factors that are taken into account in NMR Spin-evolution simulation include the strength and direction of the magnetic field, the type and concentration of nuclei, and the interactions between different nuclear spins.

How accurate are NMR Spin-evolution simulations?

The accuracy of NMR Spin-evolution simulations depends on various factors such as the complexity of the system being simulated, the quality of the experimental data used to inform the simulation, and the assumptions and approximations made in the simulation. Generally, simulations can provide a good approximation of the behavior of nuclear spins, but experimental validation is still necessary.

What are the limitations of NMR Spin-evolution simulations?

Like any computational technique, NMR Spin-evolution simulations have limitations. These include the need for accurate experimental data to inform the simulation, the complexity of the systems that can be simulated, and the assumptions and approximations made in the simulation. Additionally, simulations may not consider all possible factors that may affect the behavior of nuclear spins in a magnetic field.

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