There are several versions available on the LAMMPS webpage, we strongly recommend downloading the latest released stable version and unzip and untar it. LAMMPS is an open-source code, you can download LAMMPS as a tarball from LAMMPS download page. In the following sections, we provide basic installation instructions of how to install LAMMPS on Anvil, as well as a LAMMPS Installation Script for users who would like to build their own LAMMPS on Anvil: Link to section 'Step 1: Download' of 'Build your own LAMMPS' Step 1: Download LAMMPS provides a very detailed instruction of Build LAMMPS with a lot of customization options. # Manage processing environment, load compilers and applications.īuild your own LAMMPS Link to section 'Build your own LAMMPS' of 'Build your own LAMMPS' Build your own LAMMPS #SBATCH -p wholenode # Queue (partition) name #SBATCH -e myjob.e%j # Name of stderr error file #SBATCH -o myjob.o%j # Name of stdout output file #SBATCH -time=1:30:00 # Total run time limit (hh:mm:ss) #SBATCH -ntasks=256 # Total # of MPI tasks #SBATCH -A myallocation # Allocation name This is an example of a job submission file for running parallel LAMMPS jobs using the LAMMPS module installed on Anvil. $ /apps/spack/anvil/apps/lammps/20210310-gcc-11.2.0-jzfe7x3 LAMMPS Job Submit Script Your actual LAMMPS folder path may change without warning, but this variable will remain current. The LAMMPS executable is lmp and the LAMMPS potential files are installed at $LAMMPS_HOME/share/lammps/potentials, where the value of $LAMMPS_HOMEis the path to LAMMPS build folder. It can be accessed by: $ module load gcc/11.2.0 openmpi/4.0.6 The Anvil team provides LAMMPS module with our default module environment gcc/11.2.0 and openmpi/4.0.6 to all users. Provided LAMMPS module Link to section 'LAMMPS modules' of 'Provided LAMMPS module' LAMMPS modules LAMMPS makes use of Message Passing Interface for parallel communication and is a free and open-source software, distributed under the terms of the GNU General Public License. Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a molecular dynamics program from Sandia National Laboratories.
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