ERROR on proc 0: Not a valid floating-point number: 'O' (../reaxff_ffield.cpp:584)

LAMMPS
1

I’m trying to use ReaxFF potential for Si/O/H/F,but I’m getting an error: ERROR on proc 0: Not a valid floating-point number: ‘O’ (…/reaxff_ffield.cpp:584)
Last command: pair_coeff * * ffield.reax.siohf Si O H F

It seems like this line
O 1.4075 2.0000 15.9990 1.4115 0.0977 1.0950 1.0878 6.0000
should be a floating number.
but it is not the correct format.Please help me understand.

Reactive MD-force field combustion force field
39 ! Number of general parameters
50.0000 ! p_boc1 Eq(4c): Overcoordination parameter
9.5469 ! p_boc2 Eq(4d): Overcoordination parameter
26.5405 ! p_coa2 Eq(15): Valency angle conjugation
1.7224 ! p_trip4 Eq(20): Triple bond stabilisation
6.8702 ! p_trip3 Eq(20): Triple bond stabilisation
60.4850 ! k_c2 Eq(19): C2-correction
1.0588 ! p_ovun6 Eq(12): Undercoordination
4.6000 ! p_trip2 Eq(20): Triple bond stabilisation
12.1176 ! p_ovun7 Eq(12): Undercoordination
13.3056 ! p_ovun8 Eq(12): Undercoordination
-70.5044 ! p_trip1 Eq(20): Triple bond stabilization
0.0000 ! Lower Taper-radius (must be 0)
10.0000 ! R_cut Eq(21): Upper Taper-radius
2.8793 ! p_fe1 Eq(6a): Fe dimer correction
33.8667 ! p_val6 Eq(13c): Valency undercoordination
6.0891 ! p_lp1 Eq(8): Lone pair param
1.0563 ! p_val9 Eq(13f): Valency angle exponent
2.0384 ! p_val10 Eq(13g): Valency angle parameter
6.1431 ! p_fe2 Eq(6a): Fe dimer correction
6.9290 ! p_pen2 Eq(14a): Double bond/angle param
0.3989 ! p_pen3 Eq(14a): Double bond/angle param
3.9954 ! p_pen4 Eq(14a): Double bond/angle param
-2.4837 ! p_fe3 Eq(6a): Fe dimer correction
5.7796 ! p_tor2 Eq(16b): Torsion/BO parameter
10.0000 ! p_tor3 Eq(16c): Torsion overcoordination
1.9487 ! p_tor4 Eq(16c): Torsion overcoordination
-1.2327 ! p_elho Eq(26a): electron-hole interaction
2.1645 ! p_cot2 Eq(17b): Conjugation if tors13=0
1.5591 ! p_vdW1 Eq(23b): vdWaals shielding
0.1000 ! Cutoff for bond order (*100)
2.1365 ! p_coa4 Eq(15): Valency angle conjugation
0.6991 ! p_ovun4 Eq(11b): Over/Undercoordination
50.0000 ! p_ovun3 Eq(11b): Over/Undercoordination
1.8512 ! p_val8 Eq(13d): Valency/lone pair param
0.5000 ! X_soft Eq(25): ACKS2 softness for X_ij
20.0000 ! d Eq(23d): Scale factor in lg-dispersion
5.0000 ! p_val Eq(27): Gauss exponent for electrons
0.0000 ! 1 Eq(13e): disable undecoord in val angle
2.6962 ! p_coa3 Eq(15): Valency angle conjugation
6 ! Number of atoms;R(sigma);Valence;Atomic;R(VdW);E(VdW);EEM;R(pi);Num;Alpha(VdW);Gamma;
! valency;p(ovun5);p_xel2;EEM;EEM;Type;R(pi2);E(lp);HeatForm;p_boc4;
! p_boc3;p_boc5;Softcut(ACKS2);Alpha(e-reax);p_ovun2;p_val3;Beta(e- reax);Val’^boc;p_val5;R(core);
! E(core);A(core);
H 0.8707 1.0000 1.0080 1.4947 0.0785 0.7599 -0.1000 1.0000
8.1936 33.9645 1.0000 0.0000 121.1250 3.6146 9.8692 1.0000
-0.1000 0.0000 59.3302 3.3628 2.2226 0.0022 1.0698 0.0000
-19.4527 4.4710 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.4075 2.0000 15.9990 1.4115 0.0977 1.0950 1.0878 6.0000
9.6471 16.6038 4.0000 38.3368 116.0768 7.9705 8.8485 2.0000
0.9050 27.8683 -1.0116 2.3988 4.0090 0.0028 0.9745 0.0000
-3.3587 3.2099 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
N 1.2335 3.0000 14.0000 2.2402 0.1057 0.5903 1.3517 5.0000
9.6729 12.7207 4.0000 31.5285 100.0000 6.1159 7.4005 2.0000
1.0345 0.0868 129.5034 0.6274 7.0842 2.7565 0.9745 0.0000
-2.0090 4.2982 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
Si 1.9733 4.0000 28.0600 2.0654 0.1928 0.7500 1.2223 4.0000
12.1892 1.2539 4.0000 21.4869 139.9309 1.8038 6.0009 0.0000
-1.0000 0.0000 104.0224 8.2570 5.2300 0.8381 0.8563 0.0000
-4.8039 2.0754 1.0338 4.0000 2.7786 0.0000 0.0000 0.0000
F 1.1978 1.0000 18.9984 1.5723 0.1254 0.3000 -0.1000 7.0000
11.3841 9.4986 4.0000 7.3951 0.2000 9.0000 15.0000 0.0000
-1.0000 34.9703 17.9169 7.9796 5.1771 1.0561 0.0000 0.0000
-5.3030 3.1624 1.0493 4.0000 2.4240 0.0000 0.0000 0.0000
X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
-0.1000 0.0000 127.6226 8.7410 13.3640 0.6690 0.9745 0.0000
-11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
15 ! Number of bonds; E(Sigma);E(Pi);E(Pi2);p_be1;p_bo5;13corr;p_bo6;p_ovun1;
! p_be2;p_bo3;p_bo4;Reserved;p_bo1;p_bo2;ovcoord;p_xel1;
1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
2 2 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
3 2 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000
1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000
3 3 0.0000 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828
0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 1.0000 0.0000
1 2 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
1 3 205.6821 0.0000 0.0000 -0.3364 0.0000 1.0000 6.0000 0.4547
6.9381 1.0000 0.0000 1.0000 -0.1310 5.5195 0.0000 0.0000
1 4 250.0000 0.0000 0.0000 -0.7128 0.0000 1.0000 6.0000 0.1186
18.5790 1.0000 0.0000 1.0000 -0.0731 7.4983 0.0000 0.0000
2 4 272.8709 18.4462 0.0000 -0.6107 -0.3000 1.0000 36.0000 0.8270
10.2334 -0.5495 29.9954 1.0000 -0.1277 7.5863 1.0000 0.0000
3 4 119.7136 41.2405 43.3991 -0.2060 -0.3000 1.0000 36.0000 0.7957
0.8189 -0.2614 9.4060 1.0000 -0.1245 6.1856 1.0000 0.0000
4 4 89.5435 47.8775 30.0000 0.6058 -0.3000 1.0000 16.0000 0.0146
0.3287 -0.1777 4.6512 1.0000 -0.0606 7.8945 0.0000 0.0000
5 1 211.3004 0.0000 0.0000 -0.4643 -0.2000 0.0000 16.0000 0.6151
12.3710 -0.2000 15.0000 1.0000 -0.1593 7.5013 0.0000 0.0000
5 2 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000
0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000
5 3 0.0000 0.0000 0.0000 -0.4643 0.0000 1.0000 6.0000 0.6151
12.3710 1.0000 0.0000 1.0000 -0.0098 8.5980 0.0000 0.0000
5 4 242.0786 0.0000 0.0000 -0.2499 -0.3500 1.0000 25.0000 0.3295
9.9995 -0.2500 15.0000 1.0000 -0.2000 5.4855 1.0000 0.0000
5 5 0.0000 0.0000 0.0000 0.1901 -0.3500 1.0000 35.0000 0.7500
0.3355 -0.2500 25.0000 1.0000 -0.1250 6.5000 1.0000 0.0000
8 ! Number of off-diagonal terms;
E(VdW);R(VdW);Alpha(VdW);R(sigma);R(pi);R(pi2);C(lg);
1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
1 3 0.1242 1.3413 9.9589 0.9997 -1.0000 -1.0000
3 2 0.1201 2.4775 9.0171 1.5285 1.0682 1.2716
1 4 0.1659 1.4000 11.7054 1.3437 -1.0000 -1.0000
2 4 0.1330 2.0545 10.8315 1.7043 1.3773 -1.0000
3 4 0.1297 1.9384 10.9856 1.6175 1.4045 -1.0000
5 1 0.0818 1.7031 10.0000 1.1666 -1.0000 -1.0000
5 4 0.2144 1.2971 13.9999 1.8607 -1.0000 -1.0000
47 ! Number of angles; Theta0;p_val1;p_val2;p_coa1;p_val7;p_pen1;p_val4;
1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
2 2 2 89.9934 17.9465 1.7798 0.0000 2.9881 0.0000 1.0538
3 2 2 83.5202 33.7933 1.0337 0.0000 2.9000 0.0000 1.3398
3 2 3 67.1317 42.3748 1.7873 0.0000 3.0072 0.0000 1.5832
1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
1 2 3 72.7348 20.1071 7.5000 0.0000 0.1000 0.0000 1.0746
1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
2 3 2 74.2613 20.9008 2.8607 -18.0069 3.0701 0.0000 1.3874
3 3 2 74.2615 27.8669 1.6736 -0.9193 3.0117 0.0000 1.4381
3 3 3 73.3189 24.9685 2.2561 0.0000 2.9983 0.0000 2.1573
1 3 2 74.5739 45.0000 1.4078 0.0000 0.3956 0.0000 3.0000
1 3 3 79.7136 45.0000 0.5316 0.0000 0.5437 0.0000 1.0000
1 3 1 78.6680 6.9060 3.7869 0.0000 0.0223 0.0000 2.0220
2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
3 1 2 0.0000 1.0574 0.1000 0.0000 0.0000 0.0000 2.7676
3 1 3 0.0000 0.0100 1.0929 0.0000 0.0000 0.0000 2.1728
1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
1 1 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
4 4 4 77.4746 39.1276 0.8607 0.0000 0.0024 0.0000 1.2899
1 4 4 77.2616 5.0190 7.8944 0.0000 4.0000 0.0000 1.0400
1 4 1 75.7983 14.4132 2.8640 0.0000 4.0000 0.0000 1.0400
2 4 4 99.8997 26.6610 2.1237 0.0000 0.0100 0.0000 1.4341
1 4 2 73.6998 40.0000 1.8782 0.0000 4.0000 0.0000 1.1290
2 4 2 98.2184 38.9429 0.7727 0.0000 1.1658 0.0000 2.2641
4 2 4 39.2858 1.3068 5.6478 0.0000 3.8972 0.0000 3.0000
1 2 4 79.2126 4.8973 8.0000 0.0000 1.0859 0.0000 2.1209
2 2 4 82.7397 32.1198 1.8862 0.0000 0.1058 0.0000 1.5443
1 1 4 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
4 1 4 0.0000 27.4206 6.0000 0.0000 1.6371 0.0000 1.0400
2 1 4 0.0000 7.0550 3.9236 0.0000 1.6371 0.0000 1.0400
3 4 4 60.6199 17.7559 1.0576 0.0000 2.1459 0.0000 1.0400
3 4 3 74.1294 20.6494 2.1244 0.0000 0.7689 0.0000 1.0400
3 4 2 57.0650 9.4985 0.3423 0.0000 0.7689 0.0000 1.0400
4 3 4 24.1137 1.7457 0.2198 0.0000 4.1125 0.0000 1.0400
1 4 3 68.7410 15.5851 1.8545 0.0000 0.8613 0.0000 1.0400
1 3 4 80.9040 4.0560 1.2284 0.0000 1.6982 0.0000 1.0400
3 3 4 60.0000 10.0000 0.7500 0.0000 1.0000 0.0000 1.0400
2 3 4 69.8728 32.7155 1.5875 0.0000 2.2466 0.0000 1.0400
3 2 4 69.8728 27.1273 1.5875 0.0000 2.2466 0.0000 1.0400
3 1 4 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400
5 4 4 79.7014 16.9791 1.6839 0.0000 1.0944 0.0000 1.0500
5 4 5 90.9986 68.2397 4.5675 0.0000 4.0451 0.0000 1.0000
4 5 4 0.0000 42.3353 7.1082 0.0000 1.3635 0.0000 1.0840
5 5 4 0.0000 10.0000 2.0000 0.0000 1.0000 0.0000 1.2500
5 5 5 0.0000 10.0000 2.0000 0.0000 1.0000 0.0000 1.2500
5 1 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000
5 4 2 28.9834 39.9921 1.2589 0.0000 2.1212 0.0000 1.0000
14 ! Number of torsions; Theta0;p_val1;p_val2;p_coa1;p_val7;p_pen1;p_val4;
1 2 2 1 -2.1995 -25.0000 -1.0000 -2.6000 -0.9921 0.0000 0.0000
1 2 2 2 -2.5000 43.1840 -0.6826 -6.6539 -1.2407 0.0000 0.0000
2 2 2 2 -2.5000 -25.0000 1.0000 -2.5000 -0.9000 0.0000 0.0000
0 1 1 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 1 2 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 2 2 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
0 1 3 0 0.0000 0.1032 0.3000 -5.0965 0.0000 0.0000 0.0000
0 3 2 0 1.1397 61.3225 0.5139 -3.8507 -2.7831 0.0000 0.0000
0 3 3 0 0.7265 44.3155 1.0000 -4.4046 -2.0000 0.0000 0.0000
1 4 4 1 0.0000 0.0000 0.0640 -2.4426 0.0000 0.0000 0.0000
1 4 4 4 0.0000 0.0000 0.1587 -2.4426 0.0000 0.0000 0.0000
0 1 4 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
0 3 4 0 0.0000 0.0000 0.0000 -2.4426 0.0000 0.0000 0.0000
0 5 5 0 4.0000 45.8264 0.9000 -4.0000 0.0000 0.0000 0.0000
5 ! Number of hydrogen bonds;
Theta0;p_val1;p_val2;p_coa1;p_val7;p_pen1;p_val4;
2 1 2 2.1200 -3.5800 1.4500 19.5000
2 1 3 2.1215 -7.5000 1.4500 19.5000
3 1 2 1.7500 -4.3286 1.4500 19.5000
3 1 3 2.4000 -2.3575 1.4500 19.5000
5 1 2 2.1200 -2.0000 1.4500 19.5000

2

Hi @ght,

please have a look in the other forum topics. You issue is similar to this one.

1 Like
3

Hi ght,
Have you solved this problem? I have also encountered the same error

4

Hi @js_j,

Have you tried the solutions proposed in the linked thread.

If they do not work, please open a new thread detailing your issue (which might be different) and please follow the forum guidelines.

1 Like
5

My mistake is in this line
pair_coeff * * ffield.reax.siohf Si O H F
Si and O are wrongly reversed.

2 Likes
6

Hello @ght , I am facing the same problem with this force field

What do you mean by wrongly reversed

my command is

pair_coeff     * * CHON-2017_weak.frc C H O N

Thanks!

CHON-2017_weak.frc (21.1 KB)

7

Hi,
Maybe you can try to check the format of the potential file carefully (as the error shows, that position should be a floating-point number instead of a character).
Remember to make sure that the sequence in the command line “C H O N” is the same as that in the input file.

8

What is your LAMMPS version?

I have no problem parsing the file with the latest stable version update
(29 Aug 2024 - Maintenance - stable_29Aug2024_update2)
and the latest development code (2 Apr 2025 - Development - patch_2Apr2025-251-g053792ed47)
with this minimal input deck:

units real
atom_style charge
region box block 0 1 0 1 0 1
create_box 4 box

pair_style reaxff NULL
pair_coeff * * CHON-2017_weak.frc C H O N
1 Like