![]() If you need any specific version, please contact NSC Support (support at nsc dot liu dot se) with your requirements (LAMMPS version, specific packages, external libraries, etc.). (Note that you should at least edit the jobname, -J, and account, -A, before submitting but probably also the number of tasks (MPI ranks), -n, and requested walltime, -t.) RemarkÄue to the frequent updates of LAMMPS, we will build specific LAMMPS versions upon request. ![]() For example, LDFLAGS=-L$ Example batch scriptĪ minimum batch script for running LAMMPS: #!/bin/bash ![]() Use the LAMMPS_LIB variable to link with the LAMMPS library. For example, mpprun lmp -echo screen -in in.file To see what was included in the build of the loaded LAMMPS module, lmp -h LAMMPS can be built with a lot of packages and external libraries. One, LMPEXEC, to the LAMMPS executable and one, LAMMPS_LIB, to the directory with the static and dynamic LAMMPS libraries. It also launches two environmental variables. It prepends the LAMMPS bin directory, with lmp and the equivalent lmp_tetralith binaries, to the PATH. module load LAMMPS/22Aug18-nsc1-intel-2018b-eb Load the LAMMPS module corresponding to the version you want to use, e.g. Note that lmp_tetralith, liblammps_tetralith.a and liblammps_tetralith.so also work on Sigma despite their names. Naming scheme for binaries and library packages Name LAMMPS manual and tutorials are also available from the official homepage. meaning that it can use any installed LAMMPS and MPI executables. For the features of this code and applications, please visit /doc/Intro_features.html and /pictures.html. I tried using these files in VMD using the Add solvation box tool to generate the. LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS installations on Tetralith & Sigma
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