diff --git a/doc/src/fix_numdiff.rst b/doc/src/fix_numdiff.rst index 2fe8d479e6..3d59a88ab4 100644 --- a/doc/src/fix_numdiff.rst +++ b/doc/src/fix_numdiff.rst @@ -49,29 +49,29 @@ by two times *Delta*. .. note:: -It is important to choose a suitable value for delta, the magnitude of -atom displacements that are used to generate finite difference -approximations to the exact forces. For typical systems, a value in -the range 1e-xxx to 1e-yyy will probably work well. However, the -best value will depend on a multitude of factors including the LAMMPS -unit style, the stiffness of the interatomic potential,the -thermodynamic state of the material being probed, and so on. The only -way to be sure that you have made a good choice is to do a -sensitivity study on a representative atomic configuration, sweeping -over a wide range of values of delta. If delta is too small, the -output forces will vary erratically due to truncation effects. If -delta is increased beyond a certain point, the output forces will -start to vary smoothly with delta, due to growing contributions from -higher order derivatives. In between these two limits, the numerical -force values should be largely independent of delta. + It is important to choose a suitable value for delta, the magnitude of + atom displacements that are used to generate finite difference + approximations to the exact forces. For typical systems, a value in + the range 1e-xxx to 1e-yyy will probably work well. However, the + best value will depend on a multitude of factors including the LAMMPS + unit style, the stiffness of the interatomic potential,the + thermodynamic state of the material being probed, and so on. The only + way to be sure that you have made a good choice is to do a + sensitivity study on a representative atomic configuration, sweeping + over a wide range of values of delta. If delta is too small, the + output forces will vary erratically due to truncation effects. If + delta is increased beyond a certain point, the output forces will + start to vary smoothly with delta, due to growing contributions from + higher order derivatives. In between these two limits, the numerical + force values should be largely independent of delta. .. note:: -The cost of each energy evaluation is essentially the cost of an MD -timestep. This invoking this fix once has a cost of 2N timesteps, -where N is the total number of atoms in the system (assuming all atoms -are included in the group). So this fix can be very expensive to use -for large systems. + The cost of each energy evaluation is essentially the cost of an MD + timestep. This invoking this fix once has a cost of 2N timesteps, + where N is the total number of atoms in the system (assuming all atoms + are included in the group). So this fix can be very expensive to use + for large systems. ----------