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Monthly Archives: October 2023
GROMACS Installation with CUDA
Benchmarking – GROMACS How to install wget https://ftp.gromacs.org/gromacs/gromacs-2021.2.tar.gz tar -xvf gromacs-2021.2.tar.gz source /data/setenv wget https://github.com/Kitware/CMake/releases/download/v3.20.3/cmake-3.20.3.tar.gz tar -xvf cmake-3.20.3.tar.gz cd cmake-3.20.3 ./configure –prefix=pwd make -j 8 make install export PATH=<path-to-cmake>/bin:$PATH cd gromacs-2021.2 mkdir build cd build cmake ../ -DGMX_OPENMP=ON -DGMX_MPI=ON -DCMAKE_BUILD_TYPE=Release … Continue reading
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Installation of elk-3.1.12 using Intel mpi, intel mkl , intel fft
Contents Installation steps Execution Known error and solutions References Installation steps Download the tar from the following link Link : http://sourceforge.net/projects/elk/?source=typ_redirect Untar the downloaded file tar -xzvf elk-3.1.12.tgz cd elk-3.1.12 ./setup (choose the option Intel Fortran (ifort) with OpenMP) Download the libxc … Continue reading
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Quantum Espresso 5.0.2 GPU 14.03.0 , 64 bit
Contents Installation steps Quantum Espresso 5.0.2 GPU 14.03.0 Execution Known error and solutions References Installation steps 1.1 Download the followings – espresso-5.0.2 and respective modules from below url http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18 – Download espresso GPU patch file , we used QE-GPU v14.03.0 … Continue reading
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Widely used measurement units in computing world
There are lots of widely and frequently used measurement units in the computing world. Even after frequent use, many of us use these units wrongly. Here wrongly I mean to say, that the way shorthand notations of units need to … Continue reading
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