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A year ago my surface pro's ssd crashed when I ran a optimization job for 40-50 molecules. I am not sure if that is the sole reason or not but the laptop which was working fine for a year or so got damaged that very day. Now I have always been avoiding running DFT calculations from then on my personal hardware.

Currently I own a predator helios which is a heavy gaming laptop. Is it possible that this could get damaged if I ran some Optimization and TD-DFT jobs for less than 12-13 atoms?? Obviously there are a lot of variables but some advice from more experienced people is much appreciated!

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    $\begingroup$ The answer will heavily depend on (1) what computational software you are using, (2) what level of theory you are using, and (3) whether you have run other CPU- and I/O-intensive programs successfully on this computer on a routine basis (like computer games, video processing software, etc.) $\endgroup$
    – wzkchem5
    Apr 9, 2022 at 14:44
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    $\begingroup$ SSD's have limited amount of write cycles so redirect your I/O work to conventional hard drive $\endgroup$ Apr 9, 2022 at 15:12
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    $\begingroup$ Yes, could possible. In my case, I own a DELL gaming note with 1050Ti GPU. The first time I run a molecular dynamic on it, the GPU got burned. The second time, the battery was drained so fast, that the power from outlet was not capable to charge it or power the note. In both cases, due the warranty, they changed both items. $\endgroup$
    – Camps
    Apr 9, 2022 at 15:54
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    $\begingroup$ Calculations of that size of systems should have run in memory, without any intensive use of the hard drive. If that killed your laptop then your hardware was broken in the first place. $\endgroup$
    – Greg
    Apr 11, 2022 at 4:04
  • $\begingroup$ I did run some calculations using PBE on Quantum Espresso on the predator and it went well !! $\endgroup$ Apr 22, 2022 at 15:01

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As someone who owns that laptop (or at least in the same model line) I can say that it really should be capable of running at 100% for an extended time. However, you need to make sure cooling is adequate. However, the fans in this laptop are at the back not the bottom so it is difficult to block them unless you push it up against a wall.

If you have extra concerns, you can always limit the calculation to some percentage of the CPU cores. Ideally you should get access to a workstation that can handle larger / more intensive calculations but you will be surprised at what's possible even on gaming laptop due to the hardware being much better than the average normal laptop.

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