![]() This tutorial assumes that the git repository resides in $EXAMPLES_DIR. The relevant inner directories are: SPCE_initial_cfgs >git clone git :dwsideriusNIST/LAMMPS_Examples.git LAMMPS: Git Checkout Tag stable_31Mar2017 () 2. Example LAMMPS ScriptsĮxample LAMMPS scripts and initial configurations that will yield the data shown above may be obtained from a git repository at:, e.g. The end result is an executable named "lmp_mpi" located in the $LAMMPS_DIR/src directory.įinally, we used the following operating system, compiler, and MPI libraries to build the LAMMPS executable: Lammps output for paraview code#The installation sequence 1) switches to the "stable_31Mar2017" commit of LAMMPS (to ensure that a user is using the same code used to generate the data shown above), 2) removes any existing installation of LAMMPS, 3) updates any out of date packages, 4) installs the "USER-MISC", "MOLECULE", "RIGID", and "KSPACE" packages to enable the simulation of a rigid molecule using Ewald-type long-range electrostatics, and 5) builds an MPI-enabled executable using eight processor cores for parallel compilation. >make yes-user-misc yes-molecule yes-rigid yes-kspace Second, LAMMPS executables may be compiled via: First, LAMMPS can be obtained using the instructions at via: This tutorial uses ">" to indicate the shell command prompt and $LAMMPS_DIR to identify the directory where LAMMPS is downloaded and later compiled. ![]() Lammps output for paraview mac#This tutorial assumes some level of familiarity with POSIX-compliant operating systems (e.g., Unix, Linux, or Mac OSX) at the command-prompt level and access to a system with the GCC compiler, OpenMPI parallelization suite, Python, and the git version control system. The data shown above were generated using a generic installation of LAMMPS, the executables of which may be reproduced as described here. The LAMMPS MD results in the preceding table and graphics may be reproduced using example LAMMPS runs described as follows. ![]() There is relatively good agreement between the two sets of results, except for the isotherm at 500K, which is approaching the critical temperature, where system-size effects are expected to lead to disagreement between different techniques. In both graphics, the solid lines are the corresponding equation of state and energy as calculated from Grand Canonical-Transition Matrix Monte Carlo Simulations (GC-TMMC, see results elsewhere in the NIST SRSW). Solid symbols indicate the results from LAMMPS simulations, with the standard error shown by error bars. The following graphics show the pressure-density equations of state and the internal energy per molecule versus density in the form of a phase diagram for select temperatures (300, 400, and 500 K). Pressure-density-energy equation of state ![]()
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