Many pair styles, typically for many-body potentials, use tabulated +potential files as input, when specifying the pair_coeff command. +Potential files provided with LAMMPS are in the potentials directory +of the distribution. For some potentials, such as EAM, other archives +of suitable files can be found on the Web. They can be used with +LAMMPS so long as they are in the format LAMMPS expects, as discussed +on the individual doc pages. +
+When a pair_coeff command using a potential file is specified, LAMMPS +looks for the potential file in 2 places. First it looks in the +location specified. E.g. if the file is specified as "niu3.eam", it +is looked for in the current working directory. If it is specified as +"../potentials/niu3.eam", then it is looked for in the potentials +directory, assuming it is a sister directory of the current working +directory. If the file is not found, it is then looked for in the +directory specified by the LAMMPS_POTENTIALS environment variable. +Thus if this is set to the potentials directory in the LAMMPS distro, +then you can use those files from anywhere on your system, without +copying them into your working directory. Environment variables are +set in different ways for different shells. For example, in tcsh, you +could type the following or put it in your .cshrc file: +
+% setenv LAMMPS_POTENTIALS /home/users/plimpton/lammps/potentials +
Here is an alphabetic list of pair styles defined in LAMMPS. Click on diff --git a/doc/pair_coeff.txt b/doc/pair_coeff.txt index 2168345e20..f9a95b143b 100644 --- a/doc/pair_coeff.txt +++ b/doc/pair_coeff.txt @@ -74,6 +74,30 @@ from the I,I and J,J settings by mixing rules; see the this option as it pertains to individual potentials are described on the doc page for the potential. +Many pair styles, typically for many-body potentials, use tabulated +potential files as input, when specifying the pair_coeff command. +Potential files provided with LAMMPS are in the potentials directory +of the distribution. For some potentials, such as EAM, other archives +of suitable files can be found on the Web. They can be used with +LAMMPS so long as they are in the format LAMMPS expects, as discussed +on the individual doc pages. + +When a pair_coeff command using a potential file is specified, LAMMPS +looks for the potential file in 2 places. First it looks in the +location specified. E.g. if the file is specified as "niu3.eam", it +is looked for in the current working directory. If it is specified as +"../potentials/niu3.eam", then it is looked for in the potentials +directory, assuming it is a sister directory of the current working +directory. If the file is not found, it is then looked for in the +directory specified by the LAMMPS_POTENTIALS environment variable. +Thus if this is set to the potentials directory in the LAMMPS distro, +then you can use those files from anywhere on your system, without +copying them into your working directory. Environment variables are +set in different ways for different shells. For example, in tcsh, you +could type the following or put it in your .cshrc file: + +% setenv LAMMPS_POTENTIALS /home/users/plimpton/lammps/potentials :pre + :line Here is an alphabetic list of pair styles defined in LAMMPS. Click on