Hi all,
I’m new to lammps, the version I use is LAMMPS 64-bit 12Dec2018. The input data file was prepared with Materials studio.
Then the cvff force filed potential was generated using msi2lmp. However, when I run the script, an error keep occurring ‘Expected floating point parameter in input script or data file’. I have checked the force field potential field, but cannot find the mistake(s). Please see the following input script, log file and force field potential file.
Thank you very much!
Best regards,
Kelvin
####################INPUT SCRIPT###############################
VARIABLES
variable fname index asphalt01
variable simname index asphalt01
Initialization
units real
atom_style full
log log.${simname}.txt
read_data ${fname}
Potential
pair_style lj/class2 9.5
pair_modify tail yes
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
improper_style cvff
special_bonds lj/coul 0.0 0.0 1.0 dihedral yes
pair_coeff * * ff_asphalt1 CHS
Equilibration
reset_timestep 0
neighbor 0.3 bin
timestep 1
velocity all create 298.15 1231 dist gaussian
fix 1 all npt temp 298.15 298.15 100.0 iso 1.0 1.0 1000.0 drag 1
thermo_style custom step temp vol press density
thermo 1000
run 1000000
unfix 1
dump 1 all cfg 250 dump.asphalt_*.cfg mass type xs ys zs fx fy fz
write_restart restart.${simname}.equ1
Minimization
reset_timestep 0
timestep 1
fix 1 all nvt temp 298.15 298.15 100.0
thermo_style custom step pe press density
thermo 100
run 10000
minimize 0.0 1.0e-8 5000 100000
unfix 1
Define Settings
compute eng all pe/atom
compute eatoms all reduce sum c_eng
print “All done”
########################### LOG FILE ###############################
read_data ${fname}
read_data sphalt01
orthogonal box = (-0.5 -0.5 -0.5) to (0.5 0.5 0.5)
1 by 1 by 1 MPI processor grid
reading atoms …
4129 atoms
scanning bonds …
4 = max bonds/atom
reading bonds …
4185 bonds
4 = max # of 1-2 neighbors
7 = max # of 1-3 neighbors
20 = max # of 1-4 neighbors
21 = max # of special neighbors
Potential
pair_style lj/cut/coul/long
pair_modify tail yes
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
improper_style cvff
special_bonds lj/coul 0.0 0.0 1.0 dihedral yes
4 = max # of 1-2 neighbors
7 = max # of 1-3 neighbors
21 = max # of special neighbors
pair_coeff * * ff_asphalt1 CHS
ERROR: Expected floating point parameter in input script or data file (…/pair_lj_class2.cpp:195)
Last command: pair_coeff * * ff_asphalt1 CHS
###################FF potential file (ff_asphalt1 CHS)###################
LAMMPS data file. msi2lmp v3.9.9 / 05 Nov 2018 / CGCMM for asphalt01
4129 atoms
4185 bonds
7942 angles
11375 dihedrals
530 impropers
7 atom types
17 bond types
42 angle types
76 dihedral types
15 improper types
1.447598799 72.855098799 xlo xhi
-1.826687378 69.580812622 ylo yhi
0.535564662 71.943064662 zlo zhi
Masses
1 12.011150 # c3
2 12.011150 # cp
3 12.011150 # c5
4 12.011150 # c
5 12.011150 # c2
6 32.064000 # s
7 1.007970 # h
Pair Coeffs # lj/cut/coul/long
1 0.0389999952 3.8754094636 # c3
2 0.1479999981 3.6170487995 # cp
3 0.1479999981 3.6170487995 # c5
4 0.1599999990 3.4745050026 # c
5 0.0389999952 3.8754094636 # c2
6 0.0429759086 3.3677544003 # s
7 0.0380000011 2.4499714540 # h
Bond Coeffs # harmonic
1 283.0924 1.5100 # c3-cp
2 340.6175 1.1050 # c3-h
3 480.0000 1.3400 # cp-cp
4 363.4164 1.0800 # cp-h
5 283.0924 1.5100 # cp-c
6 280.0000 1.3400 # cp-c5
7 280.0000 1.3900 # c5-c5
8 228.0000 1.7300 # c5-s
9 340.6175 1.1050 # c-h
10 322.7158 1.5260 # c-c2
11 340.6175 1.1050 # c2-h
12 322.7158 1.5260 # c3-c2
13 283.0924 1.5100 # cp-c2
14 283.0924 1.5100 # c5-c
15 228.0000 1.8000 # c2-s
16 322.7158 1.5260 # c2-c2
17 0.0000 0.0000 # cp-s
Angle Coeffs # harmonic
1 44.4000 110.0000 # cp-c3-h
2 39.5000 106.4000 # h-c3-h
3 44.2000 120.0000 # c3-cp-cp
4 90.0000 120.0000 # cp-cp-cp
5 37.0000 120.0000 # cp-cp-h
6 44.2000 120.0000 # cp-cp-c
7 90.0000 120.0000 # cp-cp-c5
8 90.0000 120.0000 # cp-c5-c5
9 0.0000 0.0000 # cp-c5-s
10 0.0000 0.0000 # c5-c5-s
11 90.0000 120.0000 # c5-c5-c5
12 37.0000 120.0000 # c5-cp-h
13 44.4000 110.0000 # cp-c-h
14 39.5000 106.4000 # h-c-h
15 46.6000 110.5000 # cp-c-c2
16 44.4000 110.0000 # c2-c-h
17 44.4000 110.0000 # c-c2-h
18 46.6000 110.5000 # c3-c2-c
19 39.5000 106.4000 # h-c2-h
20 44.4000 110.0000 # c3-c2-h
21 44.4000 110.0000 # c2-c3-h
22 0.0000 0.0000 # c5-s-c5
23 0.0000 0.0000 # c3-cp-c5
24 44.2000 120.0000 # cp-cp-c2
25 0.0000 0.0000 # c5-cp-c
26 0.0000 0.0000 # cp-c5-c
27 44.2000 120.0000 # c5-c5-c
28 44.4000 110.0000 # c5-c-h
29 46.6000 110.5000 # c5-c-c2
30 62.0000 109.0000 # c-c2-s
31 45.0000 109.0000 # s-c2-h
32 0.0000 0.0000 # c5-s-c2
33 44.4000 110.0000 # cp-c2-h
34 46.6000 110.5000 # c3-c2-cp
35 46.6000 110.5000 # c3-c2-c2
36 44.4000 110.0000 # c2-c2-h
37 46.6000 110.5000 # c2-c2-c2
38 0.0000 0.0000 # cp-cp-s
39 0.0000 0.0000 # c5-cp-s
40 0.0000 0.0000 # cp-c5-cp
41 0.0000 0.0000 # cp-s-c5
42 0.0000 0.0000 # cp-s-c2
Dihedral Coeffs # harmonic
1 0.0000 1 2 # h-c3-cp-cp
2 3.0000 -1 2 # c3-cp-cp-cp
3 3.0000 -1 2 # c3-cp-cp-h
4 3.0000 -1 2 # cp-cp-cp-cp
5 3.0000 -1 2 # cp-cp-cp-h
6 3.0000 -1 2 # h-cp-cp-h
7 3.0000 -1 2 # cp-cp-cp-c
8 0.0000 1 2 # cp-cp-c-h
9 3.0000 -1 2 # c-cp-cp-h
10 3.0000 -1 2 # cp-cp-cp-c5
11 3.0000 -1 2 # c5-cp-cp-c
12 0.0000 1 2 # cp-cp-c-c2
13 3.0000 -1 2 # cp-cp-c5-c5
14 3.0000 -1 2 # cp-cp-c5-s
15 3.0000 -1 2 # cp-c5-c5-cp
16 3.0000 -1 2 # cp-c5-c5-c5
17 3.0000 -1 2 # cp-c5-c5-s
18 3.0000 -1 2 # c5-c5-c5-s
19 0.0000 0 0 # cp-c5-s-c5
20 0.0000 0 0 # c5-c5-s-c5
21 3.0000 -1 2 # h-cp-c5-c5
22 3.0000 -1 2 # c5-c5-c5-c5
23 0.1581 1 3 # cp-c-c2-h
24 0.1581 1 3 # cp-c-c2-c3
25 0.1581 1 3 # h-c-c2-h
26 0.1581 1 3 # h-c-c2-c3
27 0.1581 1 3 # h-c3-c2-c
28 0.1581 1 3 # h-c3-c2-h
29 3.0000 -1 2 # c3-cp-c5-c5
30 3.0000 -1 2 # c3-cp-c5-s
31 3.0000 -1 2 # c5-cp-cp-h
32 0.0000 1 2 # h-c3-cp-c5
33 3.0000 -1 2 # cp-cp-cp-c2
34 3.0000 -1 2 # c2-cp-cp-h
35 3.0000 -1 2 # c5-cp-cp-c2
36 0.0000 1 2 # cp-cp-c2-h
37 0.0000 1 2 # cp-cp-c2-c3
38 3.0000 -1 2 # cp-cp-c5-c
39 3.0000 -1 2 # c-cp-c5-c5
40 3.0000 -1 2 # c-cp-c5-s
41 0.0000 1 2 # c5-cp-c-h
42 3.0000 -1 2 # cp-c5-c5-c
43 3.0000 -1 2 # c-c5-c5-s
44 0.0000 0 0 # cp-c5-s-c2
45 0.0000 0 0 # c5-c5-s-c2
46 0.0000 1 2 # cp-c5-c-h
47 0.0000 1 2 # cp-c5-c-c2
48 0.0000 1 2 # c5-c5-c-h
49 0.0000 1 2 # c5-c5-c-c2
50 0.1581 1 3 # c5-c-c2-h
51 0.1581 1 3 # c5-c-c2-s
52 0.1581 1 3 # h-c-c2-s
53 0.1400 1 3 # c-c2-s-c5
54 0.1400 1 3 # h-c2-s-c5
55 0.1581 1 3 # h-c3-c2-cp
56 0.1581 1 3 # h-c3-c2-c2
57 0.1581 1 3 # c3-c2-c2-h
58 0.1581 1 3 # c3-c2-c2-c2
59 0.1581 1 3 # h-c2-c2-h
60 0.1581 1 3 # c2-c2-c2-h
61 0.1581 1 3 # c2-c2-c2-c2
62 3.0000 -1 2 # cp-cp-cp-s
63 3.0000 -1 2 # cp-cp-c5-cp
64 3.0000 -1 2 # s-cp-c5-cp
65 3.0000 -1 2 # s-cp-c5-c5
66 0.0000 0 0 # cp-cp-s-c5
67 0.0000 0 0 # c5-cp-s-c5
68 3.0000 -1 2 # h-cp-c5-cp
69 0.0000 0 0 # c5-c5-s-cp
70 0.0000 0 0 # cp-c5-s-cp
71 3.0000 -1 2 # c-cp-cp-s
72 3.0000 -1 2 # s-cp-c5-c
73 0.0000 0 0 # cp-cp-s-c2
74 0.0000 0 0 # c5-cp-s-c2
75 0.1400 1 3 # c-c2-s-cp
76 0.1400 1 3 # h-c2-s-cp
Improper Coeffs # cvff
1 0.3700 -1 2 # c3-cp-cp-cp
2 0.3700 -1 2 # cp-cp-cp-h
3 0.3700 -1 2 # cp-cp-cp-cp
4 0.3700 -1 2 # cp-cp-cp-c
5 0.3700 -1 2 # cp-cp-cp-c5
6 0.0000 0 0 # cp-c5-c5-s
7 0.3700 -1 2 # cp-c5-c5-c5
8 0.3700 -1 2 # cp-cp-c5-h
9 0.3700 -1 2 # c3-cp-cp-c5
10 0.3700 -1 2 # cp-cp-cp-c2
11 0.3700 -1 2 # cp-cp-c5-c
12 0.3700 -1 2 # cp-c5-c5-c
13 0.0000 0 0 # cp-cp-c5-s
14 0.3700 -1 2 # cp-c5-cp-c5
15 0.3700 -1 2 # cp-c5-cp-c
Atoms # full
1 1 1 -0.300000 9.629494815 15.257589970 23.800510460 0 0 0 # c3
2 1 2 0.000000 10.436108483 15.640460311 22.573682805 0 0 0 # cp
3 1 2 -0.100000 11.797237151 15.309570447 22.498238374 0 0 0 # cp
4 1 2 0.000000 12.557509293 15.622931785 21.374043910 0 0 0 # cp
5 1 2 0.000000 11.921690843 16.297421611 20.281605987 0 0 0 # cp
6 1 2 0.000000 10.530542634 16.637228654 20.352330078 0 0 0 # cp