I am trying to use GPU Accerlation for GROMACS 2020.3?

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What is the indication of the absence of peaks in Methanol electrooxidation CV curves ?

I have several question regarding the MOR; hope anyone help me better understand. 1- in CV using (KOH+MEOH) what is the indication of absence of the redox peaks? shouldn't they exist as a sign...

28 February 2021 4,851 8 View

Is There are any idea to achieve H NMR signals for swollen compound ??

the samples are not completely soluble - just swelled the solvents that's mean the sample may be partially soluble any suggestion, please

16 February 2021 8,801 3 View

What is the best way to do symmetry in ANSYS Fluent for flow between two concentric cylinders ?

I am working on Taylor Couette flow between concentric cylinders and the results are correct for the full case. however, I wanted to do symmetry case to improve the mesh. I have tried periodic...

11 February 2021 2,193 6 View

What is the success rate of the e-learning plan in achieving the objectives of the curricula?

I need to know the reliability of the evaluation results and the rate of achievement of the course objectives, Thank you (*-*).

02 February 2021 7,828 7 View

What is the success rate of the e-learning program in your country during the time of Covid-19?

I need to know the extent of the success of the e-learning plan in countries of different capabilities, Thank you (*-*)

02 February 2021 4,712 15 View

How can I get good bands by silver nitrate staining on SSCP method?

Hi Dear colleagues This was my first experience on SSCP, and I couldn`t get any band by silver staining! Staining with Et Br was successful. I mixed the PCR product with formamide loading dye,...

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Why Selenium nanoparticles synthesized by PEG 200 could not be scaled up ?

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08 January 2021 10,049 1 View

Solving a third order polynomial matrix equation?

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What is the best method to add nanoparticles in organic solar cell simulation using silvaco software ??

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How to Calculate Local and Average NUSSELT NUMBER IN FLUENT ANSYS ?

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26 December 2020 4,054 7 View

How can I integrate a routing protocol in a tiny device (e.g. Raspberry Pi)?

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01 March 2021 9,332 6 View

No module named 'tensorflow.keras.backend.tensorflow_backend' ?

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25 February 2021 6,673 2 View

Is it possible to set a breakpoint at a specific DYNAMIC instruction using the GNU Debugger (GDB)?

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24 February 2021 1,598 2 View

How do I add a udf to Ansys fluent and does it need to be compiled before hand ?

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21 February 2021 9,347 3 View

How to get better phase shift in C-V curves for ferroelectric devices?

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16 February 2021 8,514 2 View

Schrodinger Desmond runs fine on one GPU, but crashes on other GPU?

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01 February 2021 5,866 3 View

Any good (up-to-date) CUDA programming book?

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21 January 2021 7,771 4 View

PME calculation on a GPU GROMACS?

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14 January 2021 7,441 1 View

What does a negative real part of impedance indicate in a Nyquist plot?

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12 January 2021 7,399 14 View

I have developed a GPU parallelized Matlab code. I need to use NCI(supercomputer facilities) to speed up. Do I need to write any GPU script?

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11 January 2021 9,454 3 View

Adnan Majeed

visit the following link

http://manual.gromacs.org/documentation/current/user-guide/mdrun-performance.html

Mahmoud Elhassab

Thank you all for your best answers

visit the following link below

http://www.gromacs.org/GPU_acceleration

Jaikee Singh

Use this command while installing gromacs if you already installed CUDA

sudo cmake .. -DGMX_BUILD_OWN_FFTW=OFF -DREGRESSIONTEST_DOWNLOAD=OFF -DMAKE_C_COMPILER=gcc -DGMX_GPU=ON -DGMX_MPI=OFF -DREGRESSIONTEST_PATH=/your/pwd/path/here/Downloads/regressiontests-2020.3