Dear all,
I am using a ReaxFF, but It seems something is wrong with my force field.
ERROR on proc 0: ff.reax:109: Invalid force field file format
The line 109 reads:
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
Thank you for your help.
Please note that the error may be in a different line, e.g. there could be a line or a newline missing and then LAMMPS chokes when reading line 109 since it expected something else.
Here is my force field flie:
DATE: 2018/07 potential for Fe-C-O interactions fitted by wenxiaodong Group
39 ! Number of general parameters
36.0409 !Overcoordination parameter
11.7404 !Overcoordination parameter
1.6725 !Valency angle conjugation parameter
0.6260 !Triple bond stabilisation parameter
111.9959 !Triple bond stabilisation parameter
22.3085 !C2-correction
1.0588 !Undercoordination parameter
0.0009 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
-35.1055 !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
0.1000 !Cutoff for bond order (*100)
1.7602 !Valency angle conjugation parameter
0.6991 !Overcoordination parameter
50.0000 !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)
0.7903 !Valency angle conjugation parameter
3 !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 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000
9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000
1.2114 0.0000 202.6057 8.9539 34.9289 13.5366 0.8563 0.0000
-2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
-3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
Fe 1.9306 3.0000 55.8450 2.1229 0.1163 0.4744 -1.6836 3.0000
10.4193 7.0680 3.0000 0.0000 18.3725 1.7785 8.6281 0.0000
-1.2000 0.0000 66.4838 25.3430 10.1260 0.7590 0.8563 0.0000
-16.0573 2.6997 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000
6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147
0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000
3 3 44.2147 0.0000 0.0000 0.2236 -0.2000 0.0000 16.0000 0.2849
0.4922 -0.2000 15.0000 1.0000 -0.0552 6.7583 0.0000 0.0000
1 2 164.4303 82.6772 60.8077 -0.3739 -0.2351 1.0000 10.5036 1.0000
0.4475 -0.2288 7.0250 1.0000 -0.1363 4.8734 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
2 3 77.2864 0.0000 0.0000 0.3288 -0.3000 1.0000 36.0000 0.1023
1.0000 -0.3500 15.0000 1.0000 -0.1109 7.6514 1.0000 0.0000
1 3 78.6009 0.0000 0.0000 0.8712 -0.3000 1.0000 36.0000 0.0100
1.1811 -0.3500 15.0000 1.0000 -0.1666 2.6110 1.0000 0.0000
3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.1345 1.8422 9.7725 1.2835 1.1576 1.0637
1 3 0.5077 0.3058 6.2910 1.2466 -1.0000 -1.0000
2 3 0.0502 1.3407 10.1767 1.7735 -1.0000 -1.0000
16 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244
3 2 3 43.8679 14.3345 8.0000 0.0000 0.0636 0.0000 1.6997
1 1 3 7.0310 17.9932 0.4327 0.0000 0.1623 0.0000 0.869
2 1 2 76.9627 44.2852 2.4177 -25.3063 1.6334 -50.0000 2.7392
3 1 3 17.0269 28.9696 2.9302 0.0000 0.0856 0.0000 1.1201
1 2 1 72.6199 42.5510 0.7205 0.0000 2.9294 0.0000 1.3096
1 2 2 81.9029 32.2258 1.7397 0.0000 0.9888 68.1072 1.7777
2 2 2 80.7324 30.4554 0.9953 0.0000 3.0000 50.0000 1.0783
2 2 3 73.6721 32.6330 1.7223 0.0000 1.0221 0.0000 1.4351
1 3 1 2.3514 1.5811 0.4500 0.0000 0.3458 0.0000 2.7984
2 3 3 68.7142 3.0974 8.0000 0.0000 0.0907 0.0000 1.0000
1 3 3 55.5054 0.5990 3.6398 0.0000 0.9539 0.0000 0.7441
2 1 3 30.5955 36.1214 8.0000 0.0000 0.1032 0.0000 1.0000
2 3 2 47.8282 0.0100 1.9197 0.0000 0.1248 0.0000 2.5839
1 2 3 99.3914 1.9671 10.5677 0.0000 0.3631 0.0000 0.0002
1 1 2 53.9517 7.8968 2.6122 0.0000 3.0000 58.6562 1.0338
30 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000
0 2 2 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
1 1 2 2 -0.0002 20.1851 0.1601 -9.0000 -2.0000 0.0000 0.0000
1 1 1 2 1.2799 20.7787 -0.5249 -2.5000 -1.0000 0.0000 0.0000
1 2 2 1 1.1637 -17.3637 0.5459 -3.6005 -2.6938 0.0000 0.0000
2 1 1 2 -1.4477 16.6853 0.6461 -4.9622 -1.0000 0.0000 0.0000
1 1 2 1 0.4816 19.6316 -0.0057 -2.5000 -1.0000 0.0000 0.0000
0 1 1 0 0.0000 50.0000 0.3000 -4.0000 0.0000 0.0000 0.0000
1 1 2 2 -0.3566 10.0000 0.0816 -2.6110 -1.9631 0.0000 0.0000
2 2 2 2 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
2 1 2 1 -1.1390 78.0747 -0.0964 -4.5172 -3.0000 0.0000 0.0000
1 2 2 1 0.0002 80.0000 -1.5000 -4.4848 -2.0000 0.0000 0.0000
2 1 2 2 -2.0234 80.0000 0.1684 -3.1568 -2.6174 0.0000 0.0000
1 2 2 2 2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
2 1 2 2 -0.1583 20.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.1200 -0.0000 1.4500 19.5000
Thank you for your help.
Number of dihedral (torsion) interactions is incorrect in this line:
30 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 Like
Thank you for your help, I changed the number to 15 and now it works.