Invalid force field file format

yuvamb · May 27, 2022, 11:02am

Dear all,
I am trying to use a ReaxFF from this paper. But I am getting the following error :
ERROR on proc 0: ffield.reax.ozone_oxi:86: Invalid force field file format (src/REAXFF/reaxff_ffield.cpp:584)
Last command: pair_coeff * * ffield.reax.ozone_oxi C H O

Thank you in advance.

Following is my forcefield :

Reactive MD-force field
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
26.5405 !Valency angle conjugation parameter
3.0000 !Triple bond stabilisation parameter
6.5000 !Triple bond stabilisation parameter
0.0000 !C2-correction
1.0588 !Undercoordination parameter
9.0000 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
0.0000 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
6.0891 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter: overcoord
3.9954 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1645 !Conjugation
1.5591 !vdWaals shielding
0.0100 !Cutoff for bond order (*100)
2.1365 !Valency angle conjugation parameter
1.5001 !Overcoordination parameter
3.2593 !Overcoordination parameter
1.8512 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
2.6962 !Valency angle conjugation parameter
5 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
C 1.3644 4.0000 12.0000 1.9803 0.1720 0.8712 1.2395 4.0000
9.4734 2.1241 4.0000 31.8793 79.5548 5.7254 6.9235 0.0000
1.2636 0.0000 -0.0537 5.7133 33.5629 11.9957 0.8563 0.0000
-2.8983 4.7820 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
H 0.6853 1.0000 1.0080 1.3588 0.0622 0.7625 -0.1000 1.0000
9.3992 5.0518 1.0000 0.0000 121.1250 3.8196 9.8832 1.0000
-0.1000 0.0000 -0.1609 3.8654 3.2462 1.0000 1.0698 0.0000
-15.7683 3.3504 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2891 2.0000 15.9990 1.9741 0.0880 0.8628 1.0323 6.0000
10.2186 7.7719 4.0000 30.8697 116.0768 8.5000 6.9793 2.0000
0.9456 29.2540 -1.3533 20.7724 3.5512 0.5074 0.9745 0.0000
-3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
Si 1.9007 4.0000 28.0600 1.9947 0.2201 0.6294 1.2962 4.0000
12.9535 1.3506 4.0000 24.9985 139.9309 2.9154 7.0174 0.0000
-1.0000 0.0000 128.2031 4.6110 190.1166 0.8381 0.8563 0.0000
-5.4765 2.2852 1.0338 4.0000 2.5791 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
10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 139.8093 110.6913 77.2102 0.2737 -0.7584 1.0000 38.4226 0.3288
0.1235 -0.2010 8.6973 1.0000 -0.1042 6.1688 1.0000 0.0000
1 2 159.8520 0.0000 0.0000 -0.4646 0.0000 1.0000 6.0000 0.6170
12.3878 1.0000 0.0000 1.0000 -0.0098 8.5954 0.0000 0.0000
2 2 170.0433 0.0000 0.0000 -0.3573 0.0000 1.0000 6.0000 0.7489
9.6471 1.0000 0.0000 1.0000 -0.0169 5.8818 0.0000 0.0000
1 3 161.6647 58.4169 126.5609 0.2952 -0.1638 1.0000 12.1551 0.4055
0.3211 -0.2388 7.5568 1.0000 -0.1729 4.9857 0.0000 0.0000
3 3 87.8137 171.0665 40.0000 0.9810 -0.2106 1.0000 29.4721 1.0000
0.8827 -0.1679 7.7980 1.0000 -0.1290 7.0000 1.0000 0.0000
1 4 119.1620 83.3504 0.0000 0.1175 -0.5558 1.0000 17.2117 0.1009
0.2527 -0.2869 8.3842 1.0000 -0.1064 6.4957 1.0000 0.0000
2 4 261.8327 0.0000 0.0000 -0.7842 0.0000 1.0000 6.0000 0.5715
20.0570 -0.0103 0.0000 1.0000 -0.0474 6.5704 0.0000 0.0000
3 4 282.1448 39.0786 0.0000 -0.8744 -0.3000 1.0000 36.0000 0.5909
9.4685 -0.4537 30.3000 1.0000 -0.1142 6.9349 1.0000 0.0000
4 4 86.6074 47.8910 30.0000 0.6601 -0.3000 1.0000 16.0000 0.0145
0.3370 -0.1786 18.1800 1.0000 -0.0593 8.0170 0.0000 0.0000
7 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.0431 1.7204 10.3632 1.0386 -1.0000 -1.0000
1 3 0.1142 1.9602 9.4709 1.3065 1.1260 1.0865
2 3 0.0450 1.8703 10.4434 0.9232 -1.0000 -1.0000
1 4 0.0529 2.0696 13.2006 1.7495 1.5081 -1.0000
2 4 0.0659 1.4966 13.7160 1.3115 -1.0055 -1.0000
3 4 0.1156 2.0255 11.3726 1.7205 1.3699 -1.0000
4 4 0.1365 1.9123 11.1784 1.7095 1.4858 -1.0000
40 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo)
1 1 1 75.3892 20.0233 2.1017 2.4996 0.0031 35.9933 1.0400
1 1 2 71.5185 11.6939 6.5331 0.0000 0.0000 0.0000 1.0400
2 1 2 72.0977 8.3496 2.2003 0.0000 0.2000 0.0000 1.0400
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 28.5244 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
1 1 3 74.0268 28.8967 1.2260 0.0000 4.6228 0.0000 1.0400
3 1 3 80.2138 52.6408 1.3212 0.0000 4.6228 -35.0000 1.0400
2 1 3 79.3704 19.7034 2.5917 0.0000 0.0000 0.0000 1.0400
1 3 1 76.4435 43.0224 0.6138 0.0000 0.4897 0.0000 1.0400
1 3 3 81.4803 53.9823 0.8786 0.0000 0.4897 0.0000 1.0400
3 3 3 78.4963 61.0192 1.0093 -38.4200 0.4897 0.0000 1.0400
1 3 2 82.1464 36.8788 1.3932 0.0000 0.0000 0.0000 1.0400
2 3 3 89.4640 10.1026 4.7764 0.0000 0.0000 0.0000 1.0400
2 3 2 81.7479 15.4269 4.2247 0.0000 0.0000 0.0000 1.0400
1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
4 4 4 78.5354 38.9251 0.8265 0.0000 0.0100 0.0000 1.2887
2 4 4 79.0822 11.1429 2.5009 0.0000 2.7527 0.0000 1.2359
2 4 2 79.0377 9.4230 4.0267 0.0000 3.2371 0.0000 1.0050
3 4 4 75.1800 19.3598 1.2213 0.0000 3.9834 0.0000 1.1463
2 4 3 63.9892 16.5864 4.1343 0.0000 3.2120 0.0000 1.0000
3 4 3 89.0000 34.7562 0.3372 0.0000 0.2152 0.0000 1.2711
4 3 4 63.5212 1.7624 0.3862 0.0000 2.6557 0.0000 1.1252
2 3 4 69.2579 4.4688 5.8970 0.0000 3.6100 0.0000 1.1218
3 3 4 87.1521 16.3509 2.2547 0.0000 1.1312 0.0000 1.0758
2 2 4 0.0000 49.9658 5.9898 0.0000 1.6112 0.0000 1.0279
4 2 4 0.0000 24.8597 5.8973 0.0000 1.5840 0.0000 1.0634
3 2 4 0.0000 7.4792 3.9744 0.0000 1.6980 0.0000 1.0099
1 1 4 64.5561 20.9500 1.9842 0.0000 1.0417 0.0000 1.0477
1 4 1 69.6070 20.4933 2.1373 0.0000 1.0375 0.0000 1.1315
4 1 4 58.7586 16.6923 1.9877 0.0000 0.9878 0.0000 1.0094
1 4 4 71.3550 20.3460 2.0415 0.0000 1.0111 0.0000 1.0345
2 1 4 67.2572 11.8513 2.4212 0.0000 1.0191 0.0000 1.0202
1 4 2 71.0461 15.3115 2.4106 0.0000 1.0505 0.0000 1.1311
1 3 4 83.4540 13.2996 0.9157 0.0000 0.9692 0.0000 1.2768
1 4 3 60.1831 41.2192 1.3565 0.0000 1.0285 0.0000 1.0135
3 1 4 76.6122 5.4827 0.9914 0.0000 0.9836 0.0000 1.2774
1 2 4 0.0000 2.7081 1.1497 0.0000 0.9548 0.0000 1.2657
13 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 1 1 1 0.0000 38.9174 0.3649 -8.2931 -2.0127 0.0000 0.0000
1 1 1 2 0.0000 49.1001 0.2713 -8.5284 -1.5309 0.0000 0.0000
2 1 1 2 0.0000 34.0265 0.3804 -6.3917 -0.9965 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 1 3 0 3.9830 13.0320 0.4739 -1.9813 -2.0000 0.0000 0.0000
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 3 3 0 0.0318 23.1045 1.2614 -12.3670 0.0000 0.0000 0.0000
0 1 1 0 0.0000 0.6675 0.0000 -8.2352 0.0000 0.0000 0.0000
2 4 4 2 0.0000 0.0000 0.0640 -2.4426 0.0000 0.0000 0.0000
2 4 4 4 0.0000 0.0000 0.1587 -2.4426 0.0000 0.0000 0.0000
0 2 4 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
6 3 4 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.2017 -7.1638 1.6003 1.7032

mkanski · May 27, 2022, 11:47am

It’s because this file is incorrect. The error message shows that the problem is in the line 86:

ERROR on proc 0: ffield.reax.ozone_oxi:86: Invalid force field file format

The issue arises, because the file declares 10 bonds, but there are only 9.

yuvamb · May 28, 2022, 4:32pm

Hi,
Thank you very much. I edited the force field and now it is working.

Germain · March 12, 2026, 9:28am

Hi @wlsgusdn52,

Please do not dig out a dead thread from 4 years to get help on your own issue. Your problem can have different origins and needs context as well as related LAMMPS software version and input files to know what goes wrong and how.

Please have a look at this guideline post to know how to investigate and phrase your problem if you want some meaningful input from the forum.

For small questions and direct feedback you can also try to join the new chat channels.

wlsgusdn52 · March 13, 2026, 6:45am

I sincerely apologize for reviving an old thread. I’m new to the forum and wasn’t aware of the community guidelines.’ I will review the guidelines and create a new topic with my LAMMPS version, input files, and specific context as suggested. Thank you for the guidance.