diff --git a/doc/src/fix_pimd.rst b/doc/src/fix_pimd.rst index a2e137da25..0c7f763ced 100644 --- a/doc/src/fix_pimd.rst +++ b/doc/src/fix_pimd.rst @@ -236,7 +236,7 @@ The keyword *fixcom* specifies whether the center-of-mass of the extended ring-p Once *fixcom* is set to be *yes*, the center-of-mass velocity will be distracted from the centroid-mode velocities in each step. The keyword *lj* should be used if :doc:`lj units ` is used for *fix pimd/langevin*. Typically one may want to use -reduced units to run the simulation, and then convert the results into some physical units (for example, :doc:`metal units `). In this case, the 5 quantities in the physical mass units are needed: epsilon (energy scale), sigma (length scale), mass, Planck's constant, mvv2e (mass * velocity^2 to energy conversion factor). Planck's constant and mvv2e can be found in src/update.cpp. If there is no need to convert reduced units to physical units, set all these five value to 1. +reduced units to run the simulation, and then convert the results into some physical units (for example, :doc:`metal units `). In this case, the 5 quantities in the physical mass units are needed: epsilon (energy scale), sigma (length scale), mass, Planck's constant, mvv2e (mass * velocity^2 to energy conversion factor). Planck's constant and mvv2e can be found in src/update.cpp. If there is no need to convert reduced units to physical units, you can omit the keyword *lj* and these five values will be set to 1. The PIMD algorithm in LAMMPS is implemented as a hyper-parallel scheme as described in :ref:`Calhoun `. In LAMMPS this is done by using diff --git a/src/REPLICA/fix_pimd_langevin.cpp b/src/REPLICA/fix_pimd_langevin.cpp index c24984f152..04dbcb8a90 100644 --- a/src/REPLICA/fix_pimd_langevin.cpp +++ b/src/REPLICA/fix_pimd_langevin.cpp @@ -90,6 +90,11 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : integrator = OBABO; thermostat = PILE_L; barostat = BZP; + lj_epsilon = 1; + lj_sigma = 1; + lj_mass = 1; + other_planck = 1; + other_mvv2e = 1; fmass = 1.0; np = universe->nworlds; inverse_np = 1.0 / np;