- Видео 8
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Supercomputer Nepal
Непал
Добавлен 18 авг 2007
This channel aims to explain Supercomputer in layman's perspective as well as some of the advanced computational methods in materials modeling , molecular dynamic simulations. It also shares activities related to teaching Computational Physics. The moto is "Supercomputing in care of Humanity and Mother Nature"
GPU Docking
In this tutorial I am explaining how we can do GPU docking in flexible way. Coming episodes will be about how to created target file/folder for flexible docking. Link to gitHub
Download the code: github.com/ccsb-scripps/AutoDock-GPU
tutorials : github.com/rpadhikari/GPU_Dock
Download the code: github.com/ccsb-scripps/AutoDock-GPU
tutorials : github.com/rpadhikari/GPU_Dock
Просмотров: 2 190
Видео
CUDA / MPI Quantum Espresso
Просмотров 3,7 тыс.Год назад
Compillation of Quantum Espresso with CUDA and MPI library. To get NVIDIA HPC SDK please use the link below: developer.nvidia.com/hpc-sdk For MPI library : www.open-mpi.org/ Configure flag: # configuration in TITAN V GPU ./configure with-cuda=$NVHPC with-cuda-cc=70 with-cuda-runtime=11.2 disable-parallel enable-openmp with-scalapack=no prefix= Required modules in Supercomputer nvhpc-nompi/21.1 ...
Quantum Espresso Installation
Просмотров 11 тыс.Год назад
This video is the 3rd in a row to install Quantum Espresso in typical Linux distribution. Before this video it is highly recommended to watch Earlier tutorials on FFTW and BLAS / LAPACK libraries. 1) FFTW: ruclips.net/video/mQYUxSMKgSU/видео.html 2) BLAS/LAPACK: ruclips.net/video/wFGSQ_yAE9c/видео.html Links to download Quantum Espresso package 1) Quantum Espresso webpage: www.quantum-espresso....
BLAS LAPACK Installation
Просмотров 4,3 тыс.Год назад
Installation of LAPACK - Linear Algebra PACKage in a typical Linux environment. All you require is working FORTRAN 77 compiler. Link to download the package as below: netlib.org/lapack/
FFTW Library Installation
Просмотров 4 тыс.Год назад
This is the first part of Quantum Espresso installation steps. Links for FFTW is fftw.org/download.html Link for BLAS LAPACK netlib.org/lapack/ In Next video I will cover the BALS and LAPACK installation.
Wannier90 calculations
Просмотров 2904 года назад
This tutorial deals with the computation of maximally localized wannier90 functions wannier90 code interfaced with Quantum-Espresso at Kathmandu University Supercomputer Center. Any comments or suggestions are greatly appreciated.
Phonon at Supercomputer part II
Просмотров 1274 года назад
Phonon calculations at Kathmandu University Supercomputer, part II. In this tutorial we discussed the use of DFPT as well as Phonopy code perform phonon band and dos calculations. Any suggestions or comments are highly appreciated. required modules are qe/6.2 or qe/6.5.
Quantum Espresso, Phonon tutorial
Просмотров 7094 года назад
Phonon calculation using Quantum Espresso. This lecture (tutorial) is particularly made for calculations of phonon frequencies at Supercomputer at Kathmandu University. Please leave your feedback comments for further improvement of the tutorial. Please ignore some minor details and background noise in some places. I thank you Amit Shah for helping to make this video.
Hi. Why the FFT_LIBS is empty for me?
ruclips.net/video/mQYUxSMKgSU/видео.htmlsi=JQJ6zTE47yn1CfSr
ruclips.net/video/mQYUxSMKgSU/видео.htmlsi=LHRSeijwUf-hT720
Dear sir, kindly can you send me a step by step for qe-gpu version installation… thanks ❤
Hello, I am facing error compilation terminated. make: *** [Makefile.Cuda:201: odock] Error 1. please guide me
What represent NUMWI? is the number of threads? or the number of cores? Thank you for your response.
github.com/ccsb-scripps/AutoDock-GPU/issues/172
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
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.
Can we give the grid box dimensions?
I don't know if it is possible.
sir how you downloaded AutoDock GPU.
github.com/ccsb-scripps/AutoDock-GPU
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?
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.
Great brother 🎉
Thank you very much, professor.
which distro is that
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
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
Thank you very much for this tutorial. Please make more videos teaching quantum espresso and dft
Thabk you so much for this Please do more videos.
Wow! I successfully installed and ran a calculation after trying for 3 days. Thank you so much.
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.
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
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 ?
lib directory files show in version (6.7).
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?
There is BIN folder in version 6.7. BIN should be there in version 7.1, 7.2 and 7.3.
Sir i have downloaded the software, however not able to install on windows 11. Kindly upload a video of installation on windows 11
This software is built for Linux only. You can try using emulator.
Thank you for enjoying this video. GPU, MPI, CPU download software ❤.
Sir, in my terminal it's showing lig1.dlg unavailable
lig1.dlg terminal software. I had a stroke, so my speech has not come properly.
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
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
Feels good to see it. Thank you sir.
same working in my pc upto last. But while type in terminal pw.x in then show that pw.x is not found????
How to change default path of package installation , with argument while configuring?
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?
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
Please tell how to specify the path in which the packages are to be installed instead of it following use/local default path
why am I getting lapack_libs and fft_libs empty during configuration??
Hi! Will this work for CBLAS as well? If not, what do i have to change to make it work? Thank you
Hello can I use your supercomputer for some simulations?
Thank you so much! Your instructions helped me quite a bit .
How to get configure?
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?
The syntax is as below: gfortran hello.f9 -llapack -lblas -o hello.x
@@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?
Only the two .a files on /usr/local/lib/
@@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
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
Dear, with PATH on .bashrc it is aviable once you login the system. You may also 'source' the PATH on-demand way as well.
@@supercomputer_Nepal the same problem for me. I am not able to understand what you are saying.
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?
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.
@@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
@@EmanuelJoseAlexandrinoDosSanto please write me to rajendra{dot}adhikari{at}ku{dot}edu{dot}np
@@supercomputer_Nepal I sent you an email with the information you requested.
Very informative. Thank you very much.
Good initiation for the learner in the computational field of physics. Thanks sir❤
wow awesome
Very useful video. Thank you sir
Really helpful, Thankyou Sir. for this video!!!..and waiting for more upcoming videos too..!!!
Amazing sir, keep uploading more!
Thank you sir.
Very helpful video,
nice
Thank you sir
Very helpful tutorial for beginner!!!
very informative tutorials, hope to find more videos like this , professor