Supercomputer Nepal

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@PrakritySingh-s8p Күн бұрын

Hello, I am facing error compilation terminated. make: *** [Makefile.Cuda:201: odock] Error 1. please guide me

@1p53gen 20 күн бұрын

What represent NUMWI? is the number of threads? or the number of cores? Thank you for your response.

@supercomputer_Nepal 20 күн бұрын

github.com/ccsb-scripps/AutoDock-GPU/issues/172

@1p53gen 21 күн бұрын

Excuse me, how can I know the number of NUMWI I have to write???? My laptop is Acer Geforce 3050, Nitro AN515-58, 12th Gen Intel(R) Core i5, 32 GB RAM, Núcleos (cores):12, procesadores lógicos:16, NVIDIA GEFORCE RTX 3050 Laptop GPU 16Gb shared memory 4GB dedicated memory

@1p53gen 20 күн бұрын

Excuse, somebody could help me to know to know what number of NUMWI I have to write in the command: (make DEVICE=<TYPE> NUMWI=<NWI>)??????? Above I left the characteristics of my laptop. Thank you in advance.

@arijitsamanta3660 21 күн бұрын

Can we give the grid box dimensions?

@supercomputer_Nepal 20 күн бұрын

I don't know if it is possible.

@anjalijain5695 Ай бұрын

sir how you downloaded AutoDock GPU.

@supercomputer_Nepal Ай бұрын

github.com/ccsb-scripps/AutoDock-GPU

@SawanKumar-l3l Ай бұрын

Sir, I have difficulty in generating the map files for the receptor and a flexible residue pdbqt file. Sir, could you help me out.. how to prepare that?

@shafkatsajid1427 2 ай бұрын

Awesome work, brother! There are very few videos on AutoDock GPU, and most of them don’t offer much guidance, but this one is a game changer! Could you create a video showing how you prepared the protein and ligands? A step-by-step tutorial would be incredibly helpful. As someone who is still new to AutoDock GPU, I find it quite challenging to prepare a protein perfectly for running it.

@omarzayed3794 3 ай бұрын

Great brother 🎉

@arteks2001 3 ай бұрын

Thank you very much, professor.

@monoastro 3 ай бұрын

which distro is that

@bhagabanswain1170 4 ай бұрын

Thank you sir for the video you have given. Sir, I have installed the QE version 7.3 in my GPU A100 80 gp ubuntu 22.04 server with cuda 12.4 and nvhpc 22.4 by follwoing your video instruction and is successful as mentioned in the video . But while running the code pw.x < pw.in > pw.out I am getting the error below please suggest.Thanking you in advance Warning: ieee_invalid is signaling Warning: ieee_divide_by_zero is signaling Warning: ieee_inexact is signaling FORTRAN STOP

@carlosgalindo7505 3 ай бұрын

Have you checked your output file? This is a generic fortran error, and for example, I have obtained this error when I selected a pseudo that is not in my library, or I stated wrong the pseudo library locations. If you provide the exact error that is written in the output file I can help you

@stanage_ 5 ай бұрын

Thank you very much for this tutorial. Please make more videos teaching quantum espresso and dft

@stanage_ 5 ай бұрын

Thabk you so much for this Please do more videos.

@stanage_ 5 ай бұрын

Wow! I successfully installed and ran a calculation after trying for 3 days. Thank you so much.

@ehsanbarati8930 6 ай бұрын

Hi, thanks for the video. My bin folder is empty: pw.x is not created. Getting this error after "make pw": 1 warning generated. clang: error: no input files make[1]: *** [laxlib.fh] Error 1 make: *** [libla] Error 1 In the QE website it has been suggested to: redefine CPP as CPP=gcc -E in make.inc. This redefining didn't help. I'm using Mac. Any idea? Thanks.

@lalitasharma6687 7 ай бұрын

Sir what is mpi_abort was invoked on rank 0 in communicator mpi_comm_world with errorcode 1 Please help me I'm new in QE

@NasmiSAnand 7 ай бұрын

Sir in lib directory I can't see the mentioned files and also while make install I was getting error at last few lines . How to rectify those ?

@supercomputer_Nepal 7 ай бұрын

lib directory files show in version (6.7).

@Your_ASTRO_MarY 7 ай бұрын

how is it possible..when i download qe 7.1 or qe7.2 or other versions there is no BIN folder, but you have it. Anyone can help me with this QE, please?

@supercomputer_Nepal 7 ай бұрын

There is BIN folder in version 6.7. BIN should be there in version 7.1, 7.2 and 7.3.

@kkm-ot1ls 8 ай бұрын

Sir i have downloaded the software, however not able to install on windows 11. Kindly upload a video of installation on windows 11

@supercomputer_Nepal 8 ай бұрын

This software is built for Linux only. You can try using emulator.

@supercomputer_Nepal 8 ай бұрын

Thank you for enjoying this video. GPU, MPI, CPU download software ❤.

@debanjansaha1304 8 ай бұрын

Sir, in my terminal it's showing lig1.dlg unavailable

@supercomputer_Nepal 8 ай бұрын

lig1.dlg terminal software. I had a stroke, so my speech has not come properly.

@carlosgalindo534 10 ай бұрын

hi! thank you for the video. How do you set the variable $NVHPC? If I use it the program says that my compiler is too old

@AsmaSher-b7h Жыл бұрын

hi there I have a quick question I'm installing qe but I don't see that path option after the command bashrc. Can you please elaborate

@sandipbhusal868 Жыл бұрын

Feels good to see it. Thank you sir.

@manojsah6509 Жыл бұрын

same working in my pc upto last. But while type in terminal pw.x in then show that pw.x is not found????

@joyalsunny1963 Жыл бұрын

How to change default path of package installation , with argument while configuring?

@birdinside28 Жыл бұрын

Hi, Sir, Can I run QE on Nvidia 3050ti card with 4GB VRAM? how fast will it be compared to my intel core i5 with 6 cores, 12 threads?

@joyalsunny1963 Жыл бұрын

Sir i use dual booted system (Ubuntu and window) So when I installed packages it (fftw3, lapack), it got installed in storage path which is acessible by windows only so i am unable to complete the steps. So can you please tell how to select the path to install those packages

@joyalsunny1963 Жыл бұрын

Please tell how to specify the path in which the packages are to be installed instead of it following use/local default path

@kiran_kungai Жыл бұрын

why am I getting lapack_libs and fft_libs empty during configuration??

@MariaLourdes-t2i Жыл бұрын

Hi! Will this work for CBLAS as well? If not, what do i have to change to make it work? Thank you

@umeednancy6685 Жыл бұрын

Hello can I use your supercomputer for some simulations?

@ramiedirisinghe3141 Жыл бұрын

Thank you so much! Your instructions helped me quite a bit .

@IPSOChemistrythandthchemistry Жыл бұрын

How to get configure?

@robfl100 Жыл бұрын

Hey, after you transferred the two .a files to your other directory, what do you enter into the command line when you want to run a .f90 file that calls a lapack subroutine?

@supercomputer_Nepal Жыл бұрын

The syntax is as below: gfortran hello.f9 -llapack -lblas -o hello.x

@robfl100 Жыл бұрын

@@supercomputer_Nepal do you need to copy any other files or directories in order to run that, or will the two .a files be enough for it to work?

@supercomputer_Nepal Жыл бұрын

Only the two .a files on /usr/local/lib/

@robfl100 Жыл бұрын

@@supercomputer_Nepal ok, thanks. I did realize that in order for it to compile, the syntax needs to be main.f90 llapack.a lblas.a -o main.x

@bas-net_12. Жыл бұрын

thank you , very useful video .But, why 'PATH' term ,doing at last, during vim .bashrc compile , does not show in my terminal? Could you inform me

@supercomputer_Nepal Жыл бұрын

Dear, with PATH on .bashrc it is aviable once you login the system. You may also 'source' the PATH on-demand way as well.

@jjohnpaul9539 Жыл бұрын

@@supercomputer_Nepal the same problem for me. I am not able to understand what you are saying.

@EmanuelJoseAlexandrinoDosSanto Жыл бұрын

Hello, I wanted to know if I could take a doubt. Well, I'm trying to make QE recognize my GTX 1650, but I'm not succeeding, could you help me?

@supercomputer_Nepal Жыл бұрын

Thank you for sharing your In general, gaming cards are not good for double precision calculations such as Quantum Espresso. GPU should first detected in OS level by driver. While compiling the QE you might have used incorrect compute capability value so it is not usable at runtime. There could be other reasons too. If you share the output log I could further help you. At first instance let me know the output of 'nvidia-smi' command without quotes.

@EmanuelJoseAlexandrinoDosSanto Жыл бұрын

@@supercomputer_Nepal thank you for being willing to help me. I'm almost done with my degree in Physics at a university in Brazil and I'm currently learning Quantum Espresso. with this I wanted to optimize my calculations in QE through my graphic card, considering that you can help me I wanted to know where we can correspond better, so that I can show you what you ask

@supercomputer_Nepal Жыл бұрын

@@EmanuelJoseAlexandrinoDosSanto please write me to rajendra{dot}adhikari{at}ku{dot}edu{dot}np

@EmanuelJoseAlexandrinoDosSanto Жыл бұрын

@@supercomputer_Nepal I sent you an email with the information you requested.