From 968f44601cd546f9bd1fce871496b5926deb10fb Mon Sep 17 00:00:00 2001 From: Sievers Date: Wed, 4 Mar 2020 19:08:57 -0700 Subject: [PATCH] Updated doc page with delta info and simplified example --- doc/src/fix_numdiff.rst | 18 + examples/numdiff/argon.lmp | 886 ---------------------------------- examples/numdiff/ff-argon.lmp | 20 - examples/numdiff/in.numdiff | 14 +- 4 files changed, 27 insertions(+), 911 deletions(-) delete mode 100644 examples/numdiff/argon.lmp delete mode 100644 examples/numdiff/ff-argon.lmp diff --git a/doc/src/fix_numdiff.rst b/doc/src/fix_numdiff.rst index 20d95cdf0a..2fe8d479e6 100644 --- a/doc/src/fix_numdiff.rst +++ b/doc/src/fix_numdiff.rst @@ -49,6 +49,24 @@ 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. + +.. 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 diff --git a/examples/numdiff/argon.lmp b/examples/numdiff/argon.lmp deleted file mode 100644 index 00214b4c54..0000000000 --- a/examples/numdiff/argon.lmp +++ /dev/null @@ -1,886 +0,0 @@ -LAMMPS description - - 864 atoms - 0 bonds - 0 angles - 0 dihedrals - 0 impropers - - 1 atom types - 0 bond types - 0 angle types - 0 dihedral types - 0 improper types - - - 0.0000000 32.146000 xlo xhi - 0.0000000 32.146000 ylo yhi - 0.0000000 32.146000 zlo zhi - - Atoms - - 1 1 1 0.0000000 0.0000000 2.6790000 2.6790000 - 2 2 1 0.0000000 0.0000000 2.6790000 8.0360000 - 3 3 1 0.0000000 0.0000000 2.6790000 13.3940000 - 4 4 1 0.0000000 0.0000000 2.6790000 18.7520000 - 5 5 1 0.0000000 0.0000000 2.6790000 24.1090000 - 6 6 1 0.0000000 0.0000000 2.6790000 29.4670000 - 7 7 1 0.0000000 0.0000000 8.0360000 2.6790000 - 8 8 1 0.0000000 0.0000000 8.0360000 8.0360000 - 9 9 1 0.0000000 0.0000000 8.0360000 13.3940000 - 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831 831 1 0.0000000 26.7880000 5.3580000 16.0730000 - 832 832 1 0.0000000 26.7880000 5.3580000 21.4310000 - 833 833 1 0.0000000 26.7880000 5.3580000 26.7880000 - 834 834 1 0.0000000 26.7880000 5.3580000 32.1460000 - 835 835 1 0.0000000 26.7880000 10.7150000 5.3580000 - 836 836 1 0.0000000 26.7880000 10.7150000 10.7150000 - 837 837 1 0.0000000 26.7880000 10.7150000 16.0730000 - 838 838 1 0.0000000 26.7880000 10.7150000 21.4310000 - 839 839 1 0.0000000 26.7880000 10.7150000 26.7880000 - 840 840 1 0.0000000 26.7880000 10.7150000 32.1460000 - 841 841 1 0.0000000 26.7880000 16.0730000 5.3580000 - 842 842 1 0.0000000 26.7880000 16.0730000 10.7150000 - 843 843 1 0.0000000 26.7880000 16.0730000 16.0730000 - 844 844 1 0.0000000 26.7880000 16.0730000 21.4310000 - 845 845 1 0.0000000 26.7880000 16.0730000 26.7880000 - 846 846 1 0.0000000 26.7880000 16.0730000 32.1460000 - 847 847 1 0.0000000 26.7880000 21.4310000 5.3580000 - 848 848 1 0.0000000 26.7880000 21.4310000 10.7150000 - 849 849 1 0.0000000 26.7880000 21.4310000 16.0730000 - 850 850 1 0.0000000 26.7880000 21.4310000 21.4310000 - 851 851 1 0.0000000 26.7880000 21.4310000 26.7880000 - 852 852 1 0.0000000 26.7880000 21.4310000 32.1460000 - 853 853 1 0.0000000 26.7880000 26.7880000 5.3580000 - 854 854 1 0.0000000 26.7880000 26.7880000 10.7150000 - 855 855 1 0.0000000 26.7880000 26.7880000 16.0730000 - 856 856 1 0.0000000 26.7880000 26.7880000 21.4310000 - 857 857 1 0.0000000 26.7880000 26.7880000 26.7880000 - 858 858 1 0.0000000 26.7880000 26.7880000 32.1460000 - 859 859 1 0.0000000 26.7880000 32.1460000 5.3580000 - 860 860 1 0.0000000 26.7880000 32.1460000 10.7150000 - 861 861 1 0.0000000 26.7880000 32.1460000 16.0730000 - 862 862 1 0.0000000 26.7880000 32.1460000 21.4310000 - 863 863 1 0.0000000 26.7880000 32.1460000 26.7880000 - 864 864 1 0.0000000 26.7880000 32.1460000 32.1460000 - diff --git a/examples/numdiff/ff-argon.lmp b/examples/numdiff/ff-argon.lmp deleted file mode 100644 index b6f7bc931a..0000000000 --- a/examples/numdiff/ff-argon.lmp +++ /dev/null @@ -1,20 +0,0 @@ -############################# -#Atoms types - mass - charge# -############################# -#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# - -variable Ar equal 1 - -############# -#Atom Masses# -############# - -mass ${Ar} 39.903 - -########################### -#Pair Potentials - Tersoff# -########################### - -pair_style lj/cubic -pair_coeff * * 0.0102701 3.42 - diff --git a/examples/numdiff/in.numdiff b/examples/numdiff/in.numdiff index 202e29279e..c626366a0f 100644 --- a/examples/numdiff/in.numdiff +++ b/examples/numdiff/in.numdiff @@ -1,15 +1,19 @@ # Numerical difference calculation of error in forces units metal -atom_style full +atom_style atomic -boundary p p p -read_data argon.lmp - -include ff-argon.lmp +lattice fcc 5.358000 +region box block 0 6 0 6 0 6 +create_box 1 box +create_atoms 1box +mass 1 39.903 velocity all create 10 2357 mom yes dist gaussian +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + neighbor 1 bin timestep 0.001