No, both do not work. I tried to use

pair_coeff 1 1 R11.table Hertzian_R11 0.999

or

N 100001

…

100001 1.01 0 0 (even for 100001 5 0 0)

but with the same error. “Pair distance > table outer cutoff: ijtype 1 1 dist 1”

As for the lepton, it is very convenient to use, but still with new error and lower efficiency than *2.5~5 times* of using table potential. The code is like:

####### used the low-precision table potential to pre-equilibrate with the code shown before (this part runs well)

minimize 0.0 1e-11 100000 10000000000

write_data bidispersed_01.data

######## using lepton to optimize the mechanical equilibrium

pair_style lepton/sphere 3

pair_coeff 1 1 "step(r0-r)*0.4*sqrt(riTj/r0)*(r0-r)^2.5*2e5; r0=0.5+0.5; riTj=0.5*0.5"

pair_coeff 1 2 "step(r0-r)*0.4*sqrt(riTj/r0)*(r0-r)^2.5*2e5; r0=0.5+0.7; riTj=0.5*0.7"

pair_coeff 2 2 "step(r0-r)*0.4*sqrt(riTj/r0)*(r0-r)^2.5*2e5; r0=0.7+0.7; riTj=0.7*0.7"

minimize 0.0 1e-11 100000 10000000000

write_data bidispersed_02.data

,but **with ***nan* in pressure and Fnorm and in the dump.atom file once I use lepton:

Step Temp TotEng Press Fnorm Fmax

**1493 0 nan -nan -nan 0.81983669**

2000 3.2276003e-07 0.00072780886 -nan 546.94971 18.995159

3000 6.2803188e-07 0.00056606878 -nan 464.19947 17.950523

4000 -nan -nan -nan 394.56802 14.247259

5000 1.2008342e-07 nan -nan -nan 13.905959

…

74000 3.075035e-27 7.7645077e-27 -nan 1.0049589e-11 2.2633653e-13

74375 -nan -nan -nan 9.9879596e-12 1.625703e-13

Loop time of 236.439 on 96 procs for 73029 steps with 88776 atoms

80.5% CPU use with 96 MPI tasks x 1 OpenMP threads

Minimization stats:

Stopping criterion = force tolerance

Energy initial, next-to-last, final =

**nan nan 4.62486220433769e-27**

Force two-norm initial, final = -nan 9.9879596e-12

Force max component initial, final = 113.94563 1.625703e-13

Final line search alpha, max atom move = 0 0

Iterations, force evaluations = 73029 79239

Generated 0 of 10 mixed pair_coeff terms from geometric mixing rule

**ERROR on proc 0: Non-numeric atom coords - simulation unstable (…/domain_omp.cpp:58)**

Last command: write_data bidispersed_0.9996_0.data

The dump.file writes:

ITEM: TIMESTEP

1500

ITEM: NUMBER OF ATOMS

88776

ITEM: BOX BOUNDS pp pp pp

0.0000000000000000e+00 3.5000000000000000e+02

0.0000000000000000e+00 3.5000000000000000e+02

-1.0000000000000001e-01 1.0000000000000001e-01

ITEM: ATOMS id type x y vx vy fx fy radius

1 1 175 175 0 0 0 0 0.5

2 1 -nan -nan 0 0 0 0 0.5

3 1 34.46526057685814 83.16471202871583 -0.005441 -0.003598 -1.281175656 -0.8701474842 0.5

**4 1 -nan -nan 0 0 0 0 0.5**

…

I will try to optimize the configuration first to avoid “nan” , but can do nothing about the efficiency. I checked the file with pair_write, which indeed ouputs the high-accuracy interaction between all types (remarkable and bravo!) except that the last line to be 0 or nan in the last line.

1000 1 nan -nan

I record these for future potential readers.

Best regards to Akohlmey,

Yang