Hardware description

[ramess101]

@msoroush

I would like to include a one sentence description of the hardware you are using to run the cyclohexane simulations. Here is what it says so far:

Could you help me fill in the missing information? Also, please correct if you used a different compiler or GOMC version. Thanks!

[msoroush]

@ramess101

The cyclohexane results were obtained using development version of GOMC (it has not been released yet). GOMC was compiled using intel compiler 2018. I used one thread CPU for all simulations (liquid and vapor simulations). However, our cluster's hardwares are not all same.

Info: Model name: Intel(R) Core(TM) i7-4790K CPU @ 4.00GHz Info: Model name: Intel(R) Core(TM) i5-3570 CPU @ 3.40GHz Info: Model name: Intel(R) Core(TM) i5-2500K CPU @ 3.30GHz Info: Model name: Intel(R) Xeon(R) CPU X5450 @ 3.00GHz Info: Model name: Intel(R) Xeon(R) CPU X5355 @ 2.66GHz Info: Model name: Intel(R) Xeon(R) CPU E5-2640 v3 @ 2.60GHz Info: Model name: Intel(R) Core(TM)2 Quad CPU Q6600 @ 2.40GHz

[ramess101]

@msoroush

OK, thanks for clarifying this. So I should just say it was a development version?

I guess I assumed you used GPUs since yours ran faster than mine.

I think I will just list the different architectures in supporing information.

Thanks

On Saturday, December 15, 2018, Mohammad Soroush Barhaghi < notifications@github.com> wrote:

@ramess101 https://github.com/ramess101

The cyclohexane results were obtained using development version of GOMC (it has not been released yet). GOMC was compiled using intel compiler

2018. I used one thread CPU for all simulations (liquid and vapor simulations). However, our cluster's hardwares are not all same.

Info: Model name: Intel(R) Core(TM) i7-4790K CPU @ 4.00GHz Info: Model name: Intel(R) Core(TM) i5-3570 CPU @ 3.40GHz Info: Model name: Intel(R) Core(TM) i5-2500K CPU @ 3.30GHz Info: Model name: Intel(R) Xeon(R) CPU X5450 @ 3.00GHz Info: Model name: Intel(R) Xeon(R) CPU X5355 @ 2.66GHz Info: Model name: Intel(R) Xeon(R) CPU E5-2640 v3 @ 2.60GHz Info: Model name: Intel(R) Core(TM)2 Quad CPU Q6600 @ 2.40GHz

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[msoroush]

@ramess101 intel compiler is twice faster than GCC. GPU performance is good when we have electrostatic energy calculation in simulation. For these systems, we dont see much speedup using GPU.

[msoroush]

@ramess101 For GOMC version we can use development version since we merged the rings branch to development. Maybe @jpotoff can help with this issue.

[ramess101]

@msoroush @jpotoff

Here is how the manuscript reads now:

And the SI: