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Author Archives: nishaagrawal
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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CASS-2018 – Learning Experience
Hi, This summer I got an opportunity to attend school on computer architecture at IIT Kanpur. The goal of Computer Architecture Summer School (CASS-2018) was to provide an introduction to Computer Architecture and related areas to undergraduate students who have … Continue reading
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Installation of siesta-3.2 & TranSiesta with Intel MPI
Contents Prerequisites Installation steps for siesta Installation steps for transiesta Execution and Testing Known errors and solutions References 1. Prerequisites MPI BLAS 2. Installation steps for siesta 2.1 Download source code http://icmab.cat/leem/siesta/CodeAccess/Code/downloads.html 2.2 Untar $ tar -xvf siesta-3.2.tgz 2.3 Configure … Continue reading
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NAMD v2.9 installation
Contents 1. Prerequisites 2. Installation steps 3. Execution and Testing 4. Known errors and solutions 5. References 1. Prerequisites MPI FFTW TCL (optional) 2. Installation steps 2.1 Download NAMD source package http://www.ks.uiuc.edu/Research/namd/ 2.2 Untar, it creates directory NAMD_2.9_Source/ tar -xvf NAMD_2.9_Source.tar.gz 2.3 … Continue reading
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charm++ – 6.5 installation using Intel MPI
Contents 1. Prerequisites 2. Installation steps 3. Execution and Testing 4. Known error and solutions 5. References 1. Prerequisites MPI 2. Installation steps 2.1 Download charm http://charm.cs.illinois.edu/software 2.2 Untar tar -xvf charm-6.5.0.tar.gz 2.3 If building with (Intel) MPI as communication layer … Continue reading
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VASP 5.3.3 Parallel compilation using Intel MKL, Intel MPI , Intel MKL FFTW
Contents 1. Prerequisites 2. Installation steps 3. Execution 4. Known error and solutions 5. References Prerequisites BLAS MPI FFT ( one is provided with the package) For my experimental setup I have used the following Intel MKL 11.0 Intel MPI-4.1.0.024 … Continue reading
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Nisha's Blog 