Invalid force field file format

LAMMPS
1

Dear all,
I am trying to use a ReaxFF from ReactiveMD-force field: C/H/O/Fe/Al/Ni/Cu/S/Cr/N/X, C. Zou et al . , Acta Mater.2015, 83, 102 112, Redirecting. But there’s been an error :
ERROR on proc 0: 1.ff:374: Invalid force field file format (src/REAXFF/reaxff_ffield.cpp:584)
Last command: pair_coeff * * 1.ff C H O Fe N
Thank you in advance. :smile:

Following is my forcefield :

Blockquote

39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
1.6725 !Valency angle conjugation parameter
1.7224 !Triple bond stabilisation parameter
6.8702 !Triple bond stabilisation parameter
60.4850 !C2-correction
1.0588 !Povun6 Undercoordination Eq(12)
4.6000 !Triple bond stabilisation parameter
12.1176 !Povun7 Undercoordination Eq(12)
13.3056 !Povun8 Undercoordination Eq(12)
-70.5044 !Triple bond stabilisation energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Fe dimer correction
33.8667 !Valency undercoordination
6.0891 !Plp1 Lone pair param in Eq(8)
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Fe dimer correction
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter:overcoord
3.9954 !Double bond/angle parameter:overcoord
-2.4837 !Fe dimer correction
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Reserved
2.1645 !Conjugation
1.5591 !vdWaals shielding
0.1000 !Cutoff for bond order (*100)
1.7602 !Valency angle conjugation parameter
0.6991 !Povun3 overcoordination Eq(11b)
50.0000 !Povun3 overcoordination Eq(11b)
1.8512 !Valency/lone pair parameter
0.5000 !ACKS2 softness parameter
20.0000 !Scale factor (d) in dispersion (LJ)
5.0000 !Gauss exponent for explicit electrons
0.0000 !1: disable undecoord term in val angle
0.7903 !Valency angle conjugation parameter
12 ! 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.;bo131;bo132;bo133;softcut;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 202.5551 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
H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
-0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
-19.4571 4.2733 1.0338 1.0000 2.8793 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 1.9029 3.0000 55.8450 2.0990 0.1181 0.4304 -1.6836 3.0000
10.8548 2.6084 3.0000 0.0000 18.3725 1.7785 8.6281 0.0000
-1.2000 0.0000 102.1000 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
Al 2.4443 3.0000 26.9820 2.0089 0.2161 0.5675 -1.6836 3.0000
11.8538 16.3962 3.0000 0.0076 16.5151 -0.2451 6.3319 0.0000
-1.0000 0.0000 67.5458 137.9671 0.2042 0.0000 0.8563 0.0000
-14.9162 3.0000 1.0338 3.0000 2.5791 0.0000 0.0000 0.0000
Ni 1.8244 2.0000 58.6900 1.8442 0.1840 0.8105 0.1000 2.0000
12.3227 3.8387 2.0000 0.0000 0.0000 0.0100 6.1195 0.0000
-1.0000 0.0000 103.2000 50.6786 0.6762 0.0981 0.8563 0.0000
-19.6282 3.6035 1.0338 8.0000 2.5791 0.0000 0.0000 0.0000
Cu 1.9202 2.0000 63.5460 1.9221 0.2826 1.0000 0.1000 1.0000
10.9889 100.0000 1.0000 0.0000 0.0000 2.7875 6.0000 0.0000
-1.0000 0.0000 80.7000 34.9555 0.4988 0.0000 0.8563 0.0000
-5.1872 3.1491 1.0000 4.0000 2.5791 0.0000 0.0000 0.0000
S 1.8328 2.0000 32.0600 1.8815 0.3236 0.7530 1.6468 6.0000
9.0000 4.9055 4.0000 30.0000 112.1416 6.5745 9.0000 2.0000
1.0000 3.4994 65.0000 12.0000 22.1978 15.3230 0.9745 0.0000
-15.7363 2.8802 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
Cr 1.8834 3.0000 51.9962 2.3133 0.2205 0.4744 -1.6836 6.0000
10.2460 3.2000 3.0000 0.0000 18.3190 1.4000 9.0000 0.0000
-1.2000 0.0000 102.1000 25.3430 10.1260 0.7590 0.8563 0.0000
-4.1000 2.6997 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000
X -0.1000 2.0000 1.0080 2.0000 0.0000 0.0100 -0.1000 6.0000
10.0000 2.5000 4.0000 0.0000 0.0000 5.0000 999.9999 0.0000
-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
-11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000
N 1.2333 3.0000 14.0000 2.2403 0.1102 0.9732 1.1748 5.0000
9.8276 12.0698 4.0000 30.2790 100.0000 6.1112 6.6645 2.0000
1.0433 0.1000 119.9837 0.7382 6.7108 2.7268 0.9745 0.0000
-2.0000 4.0000 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
Cl 1.7140 1.0000 35.4500 1.9139 0.2000 0.3853 -1.0000 7.0000
11.5345 10.1330 1.0000 0.0000 0.0000 9.5146 6.6817 0.0000
-1.0000 3.5750 143.1770 6.2293 5.2294 0.1542 0.8563 0.0000
-10.2080 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
45 ! 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
1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652
5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000
2 2 153.3934 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
1 3 158.6946 107.4583 23.3136 -0.4240 -0.1743 1.0000 10.8209 1.0000
0.5322 -0.3113 7.0000 1.0000 -0.1447 5.2450 0.0000 0.0000
2 3 160.0000 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
3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
10.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
1 4 0.0000 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.5000
0.2350 -0.3500 15.0000 1.0000 -0.2000 8.0000 1.0000 0.0000
2 4 0.0000 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.5000
0.2350 -0.3500 15.0000 1.0000 -0.2000 8.0000 1.0000 0.0000
3 4 67.5128 0.0000 0.0000 0.1301 -0.3000 0.0000 36.0000 0.0852
1.0000 -0.3500 15.0000 1.0000 -0.0629 7.1208 0.0000 0.0000
4 4 41.4611 0.0000 0.0000 0.2931 -0.2000 0.0000 16.0000 0.2682
0.6294 -0.2000 15.0000 1.0000 -0.0512 6.8013 0.0000 0.0000
1 5 0.0000 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.5000
0.2350 -0.3500 15.0000 1.0000 -0.2000 8.0000 1.0000 0.0000
2 5 0.0000 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.5000
0.2350 -0.3500 15.0000 1.0000 -0.2000 8.0000 1.0000 0.0000
3 5 175.2517 0.0000 0.0000 -0.8707 -0.3000 0.0000 36.0000 0.0100
0.9278 -0.3500 25.0000 1.0000 -0.1183 4.6533 0.0000 0.0000
4 5 64.0323 0.0000 0.0000 -0.2720 -0.3000 0.0000 16.0000 0.2822
2.2322 -0.4197 14.3085 1.0000 -0.2524 7.2814 0.0000 0.0000
5 5 65.7742 0.0000 0.0000 -0.4111 -0.3000 0.0000 16.0000 0.2955
2.8637 -0.4197 14.3085 1.0000 -0.1993 4.8757 0.0000 0.0000
1 6 0.0000 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.5000
0.2350 -0.3500 15.0000 1.0000 -0.2000 8.0000 1.0000 0.0000
2 6 0.0000 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.5000
0.2350 -0.3500 15.0000 1.0000 -0.2000 8.0000 1.0000 0.0000
3 6 86.9034 0.0000 0.0000 0.3377 -0.2000 1.0000 16.0000 0.0715
2.5302 -0.2500 15.0000 1.0000 -0.1923 4.8493 1.0000 0.0000
4 6 77.1297 0.0000 0.0000 -0.0431 -0.2000 0.0000 16.0000 0.2063
4.3648 -0.2000 15.0000 1.0000 -0.2542 5.5181 0.0000 0.0000
5 6 62.3744 0.0000 0.0000 -0.0066 -0.2000 0.0000 16.0000 0.2283
1.0966 -0.2000 15.0000 1.0000 -0.1072 4.0000 0.0000 0.0000
6 6 90.1410 0.0000 0.0000 -0.3857 -0.2000 0.0000 16.0000 0.3225
1.0927 -0.2000 15.0000 1.0000 -0.1027 4.6972 0.0000 0.0000
2 7 0.0000 0.0000 0.0000 0.2000 -0.1418 1.0000 13.1260 0.5000
0.5000 -0.2000 20.0000 1.0000 -0.1000 9.0000 0.0000 0.0000
3 7 81.4346 0.0000 0.0000 -0.1594 -0.3000 1.0000 36.0000 0.0025
0.2904 -0.2500 12.0000 1.0000 -0.0742 9.3638 0.0000 0.0000
7 7 73.6263 0.0000 0.0000 0.0209 -0.2000 0.0000 16.0000 0.3414
0.4703 -0.2000 15.0000 1.0000 -0.1319 5.9254 0.0000 0.0000
1 8 192.1462 90.5383 55.2528 -0.5652 -0.5211 1.0000 18.9617 0.1958
2.0000 -0.1016 13.8750 1.0000 -0.1579 5.5813 1.0000 0.0000
2 8 188.3744 0.0000 0.0000 -0.6562 0.0000 1.0000 6.0000 0.3870
11.8360 1.0000 0.0000 1.0000 -0.0762 5.0961 1.0000 0.0000
3 8 107.2917 202.9813 40.0000 0.4728 -0.2406 1.0000 22.1005 0.0500
0.6528 -0.3341 7.9877 1.0000 -0.0909 6.9512 1.0000 0.0000
4 8 75.5280 0.0000 0.0000 -0.4815 -0.3390 0.0000 16.0000 0.1769
0.2800 -0.1838 15.0000 1.0000 -0.0758 6.3424 0.0000 0.0000
5 8 123.2631 0.0000 0.0000 -0.4814 -0.3000 0.0000 16.0000 0.1762
4.6653 -0.4197 14.3085 1.0000 -0.1984 5.8018 0.0000 0.0000
6 8 9 0.8688 0.0000 0.0000 0.4233 -0.2000 0.0000 16.0000 0.1000
0.1604 -0.2500 25.0000 1.0000 -0.1028 5.0666 0.0000 0.0000
8 8 86.8868 69.1367 0.0000 -0.9993 -0.4781 1.0000 17.8574 0.0999
0.2799 -0.1677 8.2557 1.0000 -0.1131 6.1440 1.0000 0.0000
2 9 0.0000 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.5000
0.3000 -0.3500 15.0000 1.0000 -0.2000 8.0000 1.0000 0.0000
3 9 103.1988 13.4351 0.0000 0.3247 -0.2172 1.0000 36.0000 0.0100
1.9519 -0.2293 9.6056 1.0000 -0.2000 5.7127 1.0000 0.0000
8 9 103.3203 0.0000 0.0000 0.6642 -0.3891 1.0000 36.0000 0.0100
0.1888 -0.2339 12.1279 1.0000 -0.1335 5.8332 1.0000 0.0000
9 9 46.2167 0.0000 0.0000 1.0000 -0.3000 0.0000 16.0000 0.0145
0.3576 -0.3000 16.0000 1.0000 -0.1252 5.5224 0.0000 0.0000
1 11 165.1874 148.6965 87.7249 -1.3237 -0.3504 1.0000 27.5446 0.1473
0.1449 -0.2871 7.2074 1.0000 -0.2565 4.4890 1.0000 0.0000
3 11 130.8596 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
11 11 157.9384 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
2 11 208.1369 0.0000 0.0000 -0.3949 0.0000 1.0000 6.0000 0.3340
6.0174 1.0000 0.0000 1.0000 -0.1026 5.5235 0.0000 0.0000
2 12 109.1686 0.0000 0.0000 -0.1657 -0.2000 0.0000 16.0000 1.2500
2.8463 -0.2000 15.0000 1.0000 -0.1111 5.2687 0.0000 0.0000
3 12 0.0000 0.0000 0.0000 0.5000 -0.2000 0.0000 16.0000 0.5000
1.0001 -0.2000 15.0000 1.0000 -0.1000 10.0000 0.0000 0.0000
4 12 0.0000 0.0000 0.0000 0.2500 -0.2000 0.0000 16.0000 0.5000
0.5000 -0.2000 15.0000 1.0000 -0.2000 10.0000 0.0000 0.0000
12 12 0.2500 0.0000 0.0000 0.1803 -0.2000 0.0000 16.0000 0.3356
0.9228 -0.2000 15.0000 1.0000 -0.1178 5.6715 0.0000 0.0000
4 11 198.1147 0.0000 0.0000 -1.0100 -0.3000 1.0000 36.0000 0.0050
0.5250 -0.3500 15.0000 1.0000 -0.2494 4.6637 0.0000 0.0000
12 11 0.0000 0.0000 0.0000 0.5000 -0.2000 0.0000 16.0000 0.5000
1.0001 -0.2000 15.0000 1.0000 -0.1000 10.0000 0.0000 0.0000
34 ! Nr of off-diagonal terms; Ediss; Ro; gamma; rsigma; rpi; rpi2
1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000
1 3 0.1156 1.8521 9.8317 1.2854 1.1352 0.0706
2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
1 4 0.1500 1.9000 10.0000 -1.0000 -1.0000 -1.0000
2 4 0.0600 1.7000 11.0000 -1.0000 -1.0000 -1.0000
3 4 0.1000 1.8000 9.1989 1.7050 -1.0000 -1.0000
1 5 0.1500 1.9000 10.0000 -1.0000 -1.0000 -1.0000
2 5 0.0600 1.7000 11.0000 -1.0000 -1.0000 -1.0000
3 5 0.3745 1.8180 9.7359 1.4165 -1.0000 -1.0000
4 5 0.3463 1.9794 10.3688 2.4727 -1.0000 -1.0000
1 6 0.1500 1.9000 10.0000 -1.0000 -1.0000 -1.0000
2 6 0.0600 1.7000 11.0000 -1.0000 -1.0000 -1.0000
3 6 0.0514 1.7820 12.8150 1.4000 -1.0000 -1.0000
4 6 0.2667 1.9808 11.4966 2.0682 -1.0000 -1.0000
5 6 0.2647 1.8590 11.5886 1.5854 -1.0000 -1.0000
2 7 0.0300 1.5200 12.5000 0.1000 -1.0000 -1.0000
3 7 0.0348 1.7637 12.3562 1.7228 -1.0000 -1.0000
1 8 0.3314 1.7976 10.5605 1.6918 1.4000 -1.0000
2 8 0.1020 1.7528 9.6276 1.3714 -1.0000 -1.0000
3 8 0.2832 1.8196 10.2295 1.4502 1.4557 -1.0000
4 8 0.0854 1.7474 12.7924 1.9838 -1.0000 -1.0000
5 8 0.3159 1.7365 12.1526 2.2610 -1.0000 -1.0000
6 8 0.1917 1.6885 12.3915 1.7659 -1.0000 -1.0000
2 9 0.1000 1.5000 11.0000 -1.0000 -1.0000 -1.0000
3 9 0.0783 1.7000 10.3076 1.7000 1.7000 -1.0000
8 9 0.2335 2.0105 9.9500 1.7651 -1.0000 -1.0000
2 11 0.1275 1.3000 9.8924 1.0418 -1.0000 -1.0000
1 11 0.1952 1.8813 9.7734 1.3434 1.2545 1.1533
3 11 0.1201 2.4775 9.0171 1.5285 1.0682 1.2716
2 12 0.0568 1.6740 9.6297 1.2200 -1.0000 -1.0000
3 12 0.1927 2.2551 11.2308 -1.0000 -1.0000 -1.0000
4 12 0.1500 2.1500 11.0000 -1.0000 -1.0000 -1.0000
4 11 0.1889 1.6444 12.2047 1.9500 -1.0000 -1.0000
12 11 0.0263 2.0817 9.0879 -1.0000 -1.0000 -1.0000
153 ! 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
1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255
2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500
1 1 3 49.6811 7.1713 4.3889 0.0000 0.7171 10.2661 0.4630
2 1 3 65.0000 13.8815 5.0583 0.0000 0.4985 0.0000 1.4900
3 1 3 77.7473 40.1718 2.9802 -25.3063 1.6170 -46.1315 2.2503
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
2 2 3 0.0000 8.5744 0.0000 0.0000 0.0000 0.0000 1.0421
3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
1 3 1 73.5312 44.7275 0.7354 0.0000 3.0000 0.0000 1.0684
1 3 3 79.4761 36.3701 1.8943 0.0000 0.7351 67.6777 0.0000
1 3 2 70.1880 20.9562 0.3864 0.0000 0.0050 0.0000 1.6924
2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
4 3 4 63.0740 14.8127 2.9929 0.0000 0.7552 0.0000 1.3634
1 3 4 60.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.0500
2 3 4 63.4137 5.0000 6.2310 0.0000 1.4521 0.0000 1.0460
3 3 4 73.6721 32.6330 1.7223 0.0000 1.0221 0.0000 1.4351
3 4 4 69.4895 5.7742 8.0001 0.0000 1.7794 0.0000 2.7889
1 3 5 90.0000 5.0000 3.0000 0.0000 1.0000 0.0000 1.1000
2 3 5 90.0000 11.1212 4.3379 0.0000 3.0000 0.0000 3.0000
3 3 5 43.6280 11.0750 6.2000 0.0000 3.0000 0.0000 1.0100
5 3 5 64.5513 10.5987 0.4710 0.0000 3.0000 0.0000 1.6045
3 5 3 84.7469 7.3926 2.9453 0.0000 1.0000 0.0000 1.2535
3 5 5 27.4957 14.3276 0.2771 0.0000 2.3158 0.0000 2.2134
1 3 6 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500
2 3 6 29.3808 16.2484 5.8320 5.0000 0.0100 0.0000 1.9017
3 3 6 81.5303 14.3201 4.2623 0.0000 0.3854 0.0000 2.4644
3 6 3 33.8130 15.1818 4.0000 0.0000 0.0354 0.0000 1.3198
6 3 6 88.1216 15.8581 7.0940 0.0000 0.6326 0.0000 1.1340
3 6 6 19.7429 2.9501 6.2770 0.0000 0.0732 0.0000 1.7069
3 7 3 96.2265 4.5610 12.0000 0.0000 0.3211 0.0000 1.5204
7 3 7 100.0000 10.1065 6.0000 0.0000 1.0000 0.0000 3.6601
2 3 7 55.0417 3.5032 9.9790 0.0000 1.5171 0.0000 1.0400
3 3 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
3 7 7 66.7783 14.3146 0.7911 0.0000 1.0000 0.0000 1.2333
8 5 8 92.5166 8.8772 2.9319 0.0000 0.2516 0.0000 1.0620
5 8 5 73.8915 23.2173 0.0851 0.0000 0.0100 0.0000 2.6540
5 5 8 69.3869 3.0494 0.0000 0.0000 0.6079 0.0000 1.0000
5 8 8 30.9172 16.7973 5.9170 0.0000 0.9584 0.0000 2.1273
2 8 5 83.4937 25.0000 1.0000 5.0000 0.5409 0.0000 1.1378
5 2 8 0.0000 10.0000 1.0000 5.0000 0.2500 0.0000 1.5000
8 8 8 84.2345 15.5790 3.7715 0.0000 1.3066 0.0000 1.6270
2 6 2 106.3969 30.0000 0.9614 0.0000 1.9664 0.0000 2.2693
2 2 6 0.0000 26.3327 4.6867 0.0000 0.8177 0.0000 1.0404
6 2 6 0.0000 60.0000 1.8471 0.0000 0.6331 0.0000 1.8931
2 6 6 30.3748 1.0000 4.8528 0.0000 0.1019 0.0000 3.1660
1 6 2 97.5742 10.9373 5.2000 0.0000 1.8558 0.0000 1.0000
1 2 6 0.0000 1.2811 1.1741 0.0000 0.9136 0.0000 3.8138
2 1 6 84.0006 45.0000 6.2710 0.0000 3.0000 0.0000 1.0000
8 6 8 0.2000 6.6443 1.2359 0.0000 0.0156 0.0000 1.1250
6 8 6 107.2989 23.4838 0.7435 0.0000 0.2609 0.0000 1.3395
6 6 8 18.7110 13.5233 0.1006 0.0000 0.0747 0.0000 1.3658
6 8 8 54.9369 16.5560 6.0000 0.0000 0.2213 0.0000 1.5255
2 8 6 83.4937 16.7605 0.8242 5.0000 0.5409 0.0000 1.1378
6 2 8 0.0000 10.0000 1.0000 5.0000 0.2500 0.0000 1.5000
2 8 2 90.0601 42.2756 5.3020 0.0000 0.3707 0.0000 1.0071
2 8 8 66.1035 8.0885 0.0424 0.0000 0.7355 0.0000 3.0000
3 5 8 19.4072 10.4590 2.8285 0.0000 1.0074 0.0000 2.3949
3 8 5 83.6415 19.7500 2.9247 0.0000 1.9437 0.0000 1.0348
5 3 8 89.6617 15.3276 2.7567 0.0000 1.6031 0.0000 1.0781
5 3 6 95.3249 30.0000 6.6640 0.0000 2.0000 0.0000 1.0000
3 5 6 4.7439 7.2911 1.8650 0.0000 1.5814 0.0000 1.4132
3 6 5 39.4301 10.2218 1.3968 0.0000 1.8777 0.0000 1.6288
1 1 8 71.4462 27.2223 6.7228 0.0000 0.0050 0.0000 2.6454
1 8 1 92.6710 15.6798 3.1104 0.0000 0.3458 0.0000 2.3207
2 1 8 43.6595 11.8933 5.4490 0.0000 0.0050 0.0000 1.9326
1 8 2 99.1897 14.1666 2.5588 0.0000 0.3542 0.0000 2.5990
1 8 8 89.3910 5.0000 7.0000 0.0000 1.0050 0.0000 1.5000
3 8 3 83.5231 37.5859 0.9881 -0.0100 1.4725 0.0000 1.0641
1 8 3 79.9791 29.5117 7.0000 0.0000 0.0050 0.0000 1.2255
1 3 8 83.1032 23.4174 0.7741 0.0000 1.2168 0.0000 2.7365
3 3 8 60.2631 30.0701 2.1707 0.0000 1.3323 0.0000 1.0192
3 8 8 55.9402 38.2990 3.6930 0.0000 2.2673 0.0000 1.0000
2 3 8 35.9099 19.1501 1.9918 0.0000 0.9342 0.0000 2.7883
1 2 8 0.0000 6.2500 0.0000 0.0000 0.0000 0.0000 1.0400
3 2 8 0.0000 1.0574 0.1000 0.0000 0.0000 0.0000 2.7676
8 2 8 0.0000 7.5000 2.0000 0.0000 0.0000 0.0000 1.0400
8 4 8 0.2000 7.5083 1.3736 0.0000 0.0412 0.0000 1.8149
4 8 4 100.0000 9.2519 0.7752 0.0000 0.1221 0.0000 2.2142
4 4 8 33.4003 16.6274 0.1076 0.0000 0.0825 0.0000 1.0000
4 8 8 77.0475 7.4569 4.9579 0.0000 0.7548 0.0000 2.3345
2 8 4 84.8837 16.4865 0.8240 5.0000 0.5428 0.0000 1.1398
4 2 8 0.0000 10.0000 1.0000 5.0000 0.2500 0.0000 1.5000
3 4 8 29.3282 8.1452 2.8121 0.0000 0.2287 0.0000 1.9412
4 3 8 4.8461 15.5458 2.9681 0.0000 1.0491 0.0000 1.4836
3 8 4 89.9073 7.0973 1.3919 0.0000 0.8210 0.0000 2.9921
3 9 3 72.0610 9.9276 3.7068 0.0000 2.0407 0.0000 1.4632
9 3 9 53.2083 34.6712 10.0000 0.0000 1.4829 0.0000 1.9159
3 3 9 71.6698 44.3637 2.0880 0.0000 1.1760 0.0000 1.5367
3 9 9 56.4467 26.7016 0.3699 0.0000 1.7359 0.0000 1.9750
2 3 9 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500
1 3 9 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500
8 9 8 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0000
9 8 9 87.9918 25.0000 3.0000 0.0000 0.5523 0.0000 1.6121
8 8 9 70.0000 20.0000 2.0000 0.0000 1.0000 0.0000 1.0000
8 9 9 53.1529 19.1953 0.3597 0.0000 0.2000 0.0000 1.6208
2 8 9 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500
1 8 9 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0500
5 8 6 105.0000 35.0000 2.2077 0.0000 0.5911 0.0000 2.7573
6 5 8 72.2779 29.1869 0.2831 0.0000 0.9971 0.0000 1.2000
5 6 8 45.7012 27.4289 0.2324 0.0000 1.1218 0.0000 1.7540
4 3 5 29.4269 22.0505 1.8191 0.0000 3.0000 0.0000 2.5264
3 4 5 89.9909 0.0139 1.2646 0.0000 2.7433 0.0000 2.9105
3 5 4 28.1272 10.3178 0.0000 0.0000 1.6706 0.0000 1.9396
4 3 6 56.8615 9.2273 1.7526 0.0000 0.9612 0.0000 1.1817
3 6 4 35.0000 4.5000 3.0000 0.0000 1.3000 0.0000 2.3000
3 4 6 70.0000 4.5000 3.0000 0.0000 1.3000 0.0000 2.3000
8 3 8 76.3546 40.0000 3.3161 0.0000 51.9473 0.0000 1.0000
4 8 5 62.8042 12.1651 0.8881 0.0000 1.0000 0.0000 3.0000
5 4 8 64.5399 0.0100 0.0100 0.0000 0.5378 0.0000 2.9111
4 5 8 13.6043 4.1825 2.6350 0.0000 0.7360 0.0000 3.0000
1 1 11 66.8437 45.0000 1.2491 0.0000 1.1834 0.0000 3.0000
3 1 11 82.7022 45.0000 0.5769 0.0000 1.1019 0.0000 1.0000
11 1 11 90.0000 43.1792 5.0550 0.0000 1.1155 0.0000 1.0204
2 1 11 63.9629 41.6246 1.4921 0.0000 0.2000 0.0000 2.8070
1 2 11 0.0000 196.3000 0.0000 0.0000 0.0000 0.0000 1.0400
1 3 11 69.5983 45.0000 1.4248 0.0000 2.9000 0.0000 2.3286
3 3 11 83.5202 33.7933 0.0337 0.0000 2.9000 0.0000 1.3398
11 3 11 67.1317 42.3748 1.7873 0.0000 3.0072 0.0000 1.5832
2 3 11 72.7348 20.1071 7.5000 0.0000 1.0000 0.0000 1.0746
1 11 1 70.6778 12.3495 3.0486 0.0000 2.8702 0.0000 1.0000
1 11 3 73.9745 21.1329 2.3337 0.0000 2.8701 0.0000 1.7170
1 11 11 71.4579 14.0942 2.8540 0.0000 2.8701 0.0000 1.0631
3 11 3 74.2613 20.9008 2.8607 -18.0069 3.0701 0.0000 1.3874
3 11 11 74.2615 27.8669 1.6736 -0.9193 3.0117 0.0000 1.4381
11 11 11 73.3189 24.9685 2.2561 0.0000 2.9983 0.0000 2.1573
1 11 2 70.2498 13.6111 2.6311 0.0000 0.2025 0.0000 1.0000
2 11 3 74.5739 45.0000 1.4078 0.0000 0.3956 0.0000 3.0000
2 11 11 79.7136 45.0000 0.5316 0.0000 0.5437 0.0000 1.0000
2 11 2 80.2201 6.8385 7.5000 0.0000 1.0000 0.0000 1.0000
1 2 11 0.0000 42.2694 1.1363 0.0000 0.0000 0.0000 1.8036
3 2 11 0.0000 0.1057 40.1000 0.0000 0.0000 0.0000 2.7676
11 2 11 0.0000 1.0100 9.0929 0.0000 0.0000 0.0000 2.1728
2 2 11 0.0000 196.0000 0.0000 0.0000 0.0000 0.0000 1.0400
3 2 12 0.0000 0.0100 52.1100 0.0000 0.0000 0.0000 1.3859
4 4 11 60.6208 0.0005 1.0000 0.0000 1.0000 0.0000 1.0500
4 11 4 60.6940 48.4934 0.0781 0.0000 0.8437 0.0000 1.7269
4 11 11 60.2448 151.0000 0.0000 0.0000 1.0000 0.0000 1.0500
1 4 11 60.9600 26.7607 3.5118 0.0000 0.4951 0.0000 1.2412
4 1 11 60.7474 30.9543 8.3823 0.0000 1.6809 0.0000 0.8828
1 11 4 49.9600 9.1695 17.8776 0.0000 0.0090 0.0000 2.3011
2 4 11 60.6044 37.1068 12.7082 0.0000 1.0347 0.0000 0.9854
4 2 11 60.6454 55.9810 1.8460 0.0000 0.5210 0.0000 1.9247
2 11 4 70.3700 14.2206 29.3305 0.0000 0.9960 0.0000 3.3044
3 4 11 58.8200 26.9630 2.8930 0.0000 1.1971 0.0000 1.6975
4 3 11 60.0096 27.5304 3.3856 0.0000 0.7971 0.0000 2.0245
11 4 11 53.7500 13.6454 4.9011 0.0000 0.5491 0.0000 0.8300
38 ! 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
1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000
2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000
1 1 1 3 -0.3495 22.2142 -0.2959 -2.5000 -1.9066 0.0000 0.0000
2 1 1 3 0.0646 24.3195 0.6259 -3.9603 -1.0000 0.0000 0.0000
3 1 1 3 -0.5456 5.5756 0.8433 -5.1924 -1.0180 0.0000 0.0000
1 1 3 1 1.7555 27.9267 0.0072 -2.6533 -1.0000 0.0000 0.0000
1 1 3 2 -1.4358 36.7830 -1.0000 -8.1821 -1.0000 0.0000 0.0000
2 1 3 1 -1.3959 34.5053 0.7200 -2.5714 -2.1641 0.0000 0.0000
2 1 3 2 -2.5000 70.0597 1.0000 -3.5539 -2.9929 0.0000 0.0000
1 1 3 3 0.6852 11.2819 -0.4784 -2.5000 -2.1085 0.0000 0.0000
2 1 3 3 0.1933 80.0000 1.0000 -4.0590 -3.0000 0.0000 0.0000
3 1 3 1 -1.9889 76.4820 -0.1796 -3.8301 -3.0000 0.0000 0.0000
3 1 3 2 0.2160 72.7707 -0.7087 -4.2100 -3.0000 0.0000 0.0000
3 1 3 3 -2.5000 71.0772 0.2542 -3.1631 -3.0000 0.0000 0.0000
1 3 3 1 2.5000 -0.6002 1.0000 -3.4297 -2.8858 0.0000 0.0000
1 3 3 2 -2.5000 -3.3822 0.7004 -5.4467 -2.9586 0.0000 0.0000
2 3 3 2 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000
1 3 3 3 1.2329 -4.0000 1.0000 -2.5000 -1.7479 0.0000 0.0000
2 3 3 3 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000
3 3 3 3 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 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 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
2 3 7 3 -1.5000 6.8333 -0.1978 -1.4683 0.0000 0.0000 0.0000
0 2 8 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 8 8 8 2.4661 71.9719 0.0100 -8.0000 0.0000 0.0000 0.0000
2 8 8 2 0.0000 50.0000 0.0000 -8.0000 0.0000 0.0000 0.0000
2 3 8 3 2.5000 2.5000 0.2237 -10.0000 0.0000 0.0000 0.0000
0 1 8 0 0.5000 50.0000 0.5000 -10.0000 0.0000 0.0000 0.0000
0 3 8 0 0.5000 50.0000 0.5000 -8.0000 0.0000 0.0000 0.0000
3 8 8 8 0.2500 90.0000 0.5000 -6.0000 0.0000 0.0000 0.0000
3 8 8 3 0.2500 90.0000 0.5000 -6.0000 0.0000 0.0000 0.0000
1 8 8 1 0.0000 50.0000 0.0000 -8.0000 0.0000 0.0000 0.0000
1 8 8 2 0.0000 50.0000 0.0000 -8.0000 0.0000 0.0000 0.0000
2 8 8 2 0.0000 50.0000 0.0000 -8.0000 0.0000 0.0000 0.0000
7 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.1200 -3.5800 1.4500 19.5000
3 2 8 2.5000 -1.0000 1.4500 19.5000
8 2 3 2.5000 -1.0000 1.4500 19.5000
8 2 8 2.5000 -2.0000 1.4500 19.5000
3 2 11 2.1215 -7.5000 1.4500 19.5000
11 2 3 1.7500 -4.3286 1.4500 19.5000
11 2 11 2.4000 -2.3575 1.4500 19.5000

Blockquote

the problem seems appeared at the part of “torsions”
but I can’t figure it out

2

There is a line missing in the “angles” section. It is supposed to have 153 lines, but there are only 152, so you get an error when it reads the next line (line 374):

38 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 Like
4

Thank you so much for helping out with this on your busy schedule! :blush: But a new problem has arisen, as shown below. I don’t know if it’s because of the lack of RAM on the Linux system, or if it’s because the ffield file is not the right one, could you please take a look at it again?

Blockquote

[b01r4n0310:30124:0:30124] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x6e144e04)
==== backtrace (tid: 30124) ====
0 0x000000000004d455 ucs_debug_print_backtrace() ???:0
1 0x00000000011c090b _INTERNALbecf47cc::ReaxFF::Validate_Lists() /work/home/jsyadmin/L4/wys/LAMMPS/shangcheng/intel/lammps-3Aug2022_install_intel/source/src/REAXFF/reaxff_forces.cpp:112
2 0x00000000011c090b _INTERNALbecf47cc::ReaxFF::Validate_Lists() /work/home/jsyadmin/L4/wys/LAMMPS/shangcheng/intel/lammps-3Aug2022_install_intel/source/src/REAXFF/reaxff_forces.cpp:112
3 0x00000000011c0681 ReaxFF::Compute_Forces() /work/home/jsyadmin/L4/wys/LAMMPS/shangcheng/intel/lammps-3Aug2022_install_intel/source/src/REAXFF/reaxff_forces.cpp:374
4 0x00000000011c0681 ReaxFF::Compute_Forces() /work/home/jsyadmin/L4/wys/LAMMPS/shangcheng/intel/lammps-3Aug2022_install_intel/source/src/REAXFF/reaxff_forces.cpp:377
5 0x00000000011ad87a LAMMPS_NS::PairReaxFF::compute() /work/home/jsyadmin/L4/wys/LAMMPS/shangcheng/intel/lammps-3Aug2022_install_intel/source/src/REAXFF/pair_reaxff.cpp:482
6 0x00000000009ff3f2 LAMMPS_NS::Verlet::run() /work/home/jsyadmin/L4/wys/LAMMPS/shangcheng/intel/lammps-3Aug2022_install_intel/source/src/verlet.cpp:316
7 0x000000000098deec LAMMPS_NS::Run::command() /work/home/jsyadmin/L4/wys/LAMMPS/shangcheng/intel/lammps-3Aug2022_install_intel/source/src/run.cpp:176
8 0x0000000000791748 LAMMPS_NS::Input::execute_command() /work/home/jsyadmin/L4/wys/LAMMPS/shangcheng/intel/lammps-3Aug2022_install_intel/source/src/input.cpp:845
9 0x000000000078eb0b LAMMPS_NS::Input::file() /work/home/jsyadmin/L4/wys/LAMMPS/shangcheng/intel/lammps-3Aug2022_install_intel/source/src/input.cpp:301
10 0x000000000040416f main() /work/home/jsyadmin/L4/wys/LAMMPS/shangcheng/intel/lammps-3Aug2022_install_intel/source/src/main.cpp:98
11 0x00000000000223d5 __libc_start_main() ???:0
12 0x0000000000404029 _start() ???:0
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 30106 RUNNING AT b01r4n0310
= KILLED BY SIGNAL: 9 (Killed)

Blockquote

Thanks again :wink:

5

New problem → new topic.

A segmentation fault is a very general error and can have many causes. You need to provide more details on how it can be reproduced.

7

It means I should start a new separate topic to explain this in more detail? :thinking:

8

Yes. Also, to solve a segfault, you have to provide enough information to reproduce it:

  • LAMMPS version
  • Input files (possibly, with the minimal set of commands to reproduce the problem).

Just study (and follow) the forum rules, everything is well explained.

1 Like
9

What does the line you joined look like, and where did you find the original force field file?Looking forward to your answer, thanks a lot!