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,...

01 February 2021 8,788 6 View

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

I could not synthesize Selenium nanoparticles by PEG 200 at up-scale ( more than 100 ml) as it got aggregated while at small amounts it works fine , I work with 850 PPM using selenium powder in...

08 January 2021 10,049 1 View

Solving a third order polynomial matrix equation?

I want to solve the following matrix equation with respect to the matrix variable X which is a real symmetric positive definite matrix. The given matrix A is real and symmetric, "a" is a scalar,...

04 January 2021 2,945 7 View

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

i built the structure of the organic solar cell (ito-P3HT_PCPM-PEDOT_PSS-al) then i used BEAM statement to add sunlight so what is the best method to add nanoparticles in layers

03 January 2021 7,107 11 View

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

I am simulating a single flow in a 2D tube with a uniform heat flux applying on the outer surface. I found difficulties finding the Nusselt Number or in other words a correct way to obtain...

26 December 2020 4,054 7 View

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

Hi Community, I'm facing the issue of integration/compiling a new routing protocol in a WSN simulator. The final goal is to successfully add, configure this routing protocol in hardware devices...

01 March 2021 9,332 6 View

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

System Description Cuda 11.2 GeForce GTX 1080ti tensorflow version 2.4.1 keras version 2.2.0 python version 3.8 I was getting the below error when I try to run my code on the...

25 February 2021 6,673 2 View

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

Using GDB, it is straightforward to debug and monitor a target program by setting a break-point at a specific instruction, since the instruction addresses are known. However, we have two...

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 ?

I have a Define_CG_Motion udf written in c where do I add it to my Ansys fluent project and does it need to be compiled before that?

21 February 2021 9,347 3 View

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

I tried to sweep my ferroelectric devices from -2V to 2V and then from 2V to -2V and The two hysteresis peaks are off by several microFarads. Should i increase bias voltage? I am doing these...

16 February 2021 8,514 2 View

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

Hi, We are having issues using Desmond on our workstation. Simulations run fine on one of our gpus ("Gpu0") but crash consistently on the other gpu ("gpu1" - which is also set up as the display...

01 February 2021 5,866 3 View

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

I've been looking for a decent and up-to-date book about CUDA programming, yet it has turned out to be more difficult than I expected. So far I've used CUDA by example (from Sanders & Kandrot)...

21 January 2021 7,771 4 View

PME calculation on a GPU GROMACS?

Hi all I used the following script to run the simulation but for some reason, I was not able to assign GPU to do the PME calculation? How to do that? The size of the system is huge (600.000...

14 January 2021 7,441 1 View

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

I am trying to quantify Parylene C's hermetic encapsulation quality using EIS with a 2 electrode configuration (WE/WS and RE/CE). I am simply using two patterned gold layers on glass as my...

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?

I have developed a GPU parallelized Matlab code. I need to use NCI(National computational infrastructure) to speed up the simulation. Do I need to write any special GPU script rater than CPU...

11 January 2021 9,454 3 View

Adnan Majeed

visit the following link

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

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