Reaxff error

Mina_Eshghi · November 18, 2024, 10:10am

ERROR on proc 0: ffield.reax.PHCO.Preliminary:89: Invalid force field file format (…/reaxff_ffield.cpp:596)

hi my friend
I have simulated a sheet of phosphorene with a drop of water and I got this error ,can anyone help me?

this is my reaxff file:
Reactive MD-force field c/h/o/p
39 ! Number of general parameters
50.0000 !Comment here
9.5469 !Comment here
26.5405 !Comment here
1.5105 !p(trip4)
6.6630 !p(trip3)
70.0000 !kc2
1.0588 !Comment here
4.6000 !Comment here
12.1176 !Comment here
13.3056 !Comment here
-70.1292 !p(trip1)
0.0000 !Comment here
10.0000 !Comment here
2.8793 !Comment here
33.8667 !Comment here
6.0891 !Comment here
1.0563 !Comment here
2.0384 !Comment here
6.1431 !Comment here
6.9290 !p(pen2)
0.3989 !p(pen3)
3.9954 !p(pen4)
-2.4837 !Comment here
9.6260 !Comment here
9.7452 !Comment here
4.1021 !Comment here
-1.2327 !Comment here
2.1645 !Comment here
1.5591 !Comment here
0.1000 !Comment here
2.1365 !Comment here
0.6991 !Comment here
50.0000 !Comment here
1.8512 !Comment here
0.5000 !Comment here
1.0000 !Comment here
5.0000 !Comment here
0.0000 !Comment here
2.6962 !Comment here
4 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma;ro(pi);Val(e)
alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u.
ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u.
p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u.
C 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000
9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000
1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.0000 1.9593
-2.8983 2.5000 1.0564 4.0000 2.9663 2.0000 0.0000 1.0000
0.0000 1.9593
H 0.7853 1.0000 1.0080 1.5904 0.0419 1.0206 -0.1000 1.0000
9.3557 5.0518 1.0000 0.0000 121.1250 5.3200 7.4366 1.0000
-0.1000 0.0000 62.4879 1.9771 3.3517 0.7571 101.0453 1.9593
-15.7683 2.1488 1.0338 1.0000 2.8793 2.0000 0.0000 1.0000
101.0453 1.9593
O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000
10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000
0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 949.7489 1.5509
-3.6141 2.7025 1.0493 4.0000 2.9225 2.0000 0.0000 1.0000
949.7489 1.5509
P 2.1199 3.0000 30.9738 2.3355 0.0887 0.4060 1.9507 5.0000
9.5120 7.6148 3.0000 0.0000 82.517 6.3467 8.5658 0.0000
1.8354 0.0000 120.0000 11.8556 15.5783 2.8491 5066.5788 2.1233
-2.0858 4.8954 1.0338 3.0000 1.6350 2.6552 0.0743 15.5028
5066.5788 2.1233
10 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(bo5);13corr;n.u.;p(bo6),p(ovun1)
p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2)
1 1 156.5953 100.0397 80.0000 -0.8157 -0.4591 1.0000 37.7369 0.4235
0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 1.0000 0.0000
1 2 170.2316 0.0000 0.0000 -0.5931 0.0000 1.0000 6.0000 0.7140
5.2267 1.0000 0.0000 1.0000 -0.0500 6.8315 0.0000 0.0000
2 2 156.0973 0.0000 0.0000 -0.1377 0.0000 1.0000 6.0000 0.8240
2.9907 1.0000 0.0000 1.0000 -0.0593 4.8358 0.0000 0.0000
1 3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.0000
0.5341 -0.3174 7.0303 1.0000 -0.1463 5.2913 0.0000 0.0000
3 3 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114
0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000
2 3 180.4373 0.0000 0.0000 -0.8074 0.0000 1.0000 6.0000 0.5514
1.2490 1.0000 0.0000 1.0000 -0.0657 5.0451 0.0000 0.0000
4 4 52.2711 23.4911 20.0346 0.4917 -0.2395 1.0000 17.8190 0.7412
1.4218 -0.2226 13.6705 1.0000 -0.2457 7.5884 1.0000 0.0000
2 4 124.0512 0.0000 0.0000 -0.3732 0.0000 1.0000 6.0000 0.5862
5.9712 1.0000 0.0000 1.0000 -0.1003 5.6515 0.0000 0.0000
3 4 66.3159 163.0203 3.6587 0.5150 -0.3880 1.0000 27.5787 0.5448
3.1520 -0.3536 6.8745 1.0000 -0.1236 6.8691 0.0000 0.0000
1 4 0.0000 0.0000 0.0000 -0.8157 -0.4591 1.0000 37.7369 0.0000
0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 0.0000 0.0000
6 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);ro(pi);ro(pipi)
1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000
2 3 0.0344 1.6800 10.3247 0.9013 -1.0000 -1.0000
1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621
2 4 0.1064 1.5940 10.3773 1.4319 -1.0000 -1.0000
3 4 0.0935 1.5573 12.4155 1.7813 1.5141 1.3013
1 4 0.0497 1.9032 14.7287 1.2775 1.1342 1.0621
29 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);p(val7);p(pen1);p(val4)
1 1 1 67.2326 22.0695 1.6286 0.0000 1.7959 15.4141 1.8089
1 1 2 65.2527 14.3185 6.2977 0.0000 0.5645 0.0000 1.1530
2 1 2 70.0840 25.3540 3.4508 0.0000 0.0050 0.0000 3.0000
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 3.4110 7.7350 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 49.5561 7.3771 4.9568 0.0000 0.7533 15.9906 1.0010
3 1 3 77.1171 39.8746 2.5403 -24.3902 1.7740 -42.9758 2.1240
2 1 3 65.0000 14.2057 4.8649 0.0000 0.3504 0.0000 1.7185
1 3 1 74.3994 44.7500 0.7982 0.0000 3.0000 0.0000 1.0528
1 3 3 77.9854 36.6201 2.0201 0.0000 0.7434 67.0264 3.0000
3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
1 3 2 71.5018 21.7062 0.4735 0.0000 0.5186 0.0000 1.1793
2 3 3 84.9468 23.3540 1.5057 0.0000 2.6374 0.0000 1.3023
2 3 2 77.0645 10.4737 1.2895 0.0000 0.9924 0.0000 1.1043
1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
3 2 3 0.0000 0.0148 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 3 0.0000 9.7025 6.0000 0.0000 0.0000 0.0000 1.0400
4 4 4 81.1291 81.4496 0.5055 0.0000 0.1993 0.000 1.0534
2 4 4 87.7897 48.0234 1.1576 0.0000 2.4234 0.0000 1.6028
2 4 2 91.5071 16.1001 2.6120 0.0000 0.5531 0.0000 1.0740
4 2 4 7.0790 0.0000 0.4358 0.0000 0.0000 0.1050 2.1684
2 2 4 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
4 4 3 79.4673 20.2853 2.1889 0.0000 4.0310 0.000 1.0400
4 3 4 69.0819 5.8800 2.0083 0.0000 2.9124 0.000 2.8760
4 3 3 98.8001 6.2885 7.9680 0.0000 1.6053 0.000 2.1329
3 4 3 78.9719 10.1352 5.4789 0.0000 1.3632 0.000 2.6943
2 4 3 83.8172 18.8244 4.0039 0.0000 3.1936 0.0000 1.6946
2 3 4 79.3111 2.6567 4.7017 0.0000 2.6304 0.0000 2.4254
28 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n.u;n.u.
1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000
1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000
2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000
1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000
2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000
3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000
1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000
1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000
2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000
2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000
1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000
2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000
3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000
3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000
3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000
1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000
1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000
2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000
1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000
2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000
3 3 3 3 -2.5000 -25.0000 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
4 4 4 2 -0.0137 46.5023 0.7269 -3.2753 0.0000 0.0000 0.0000
2 4 4 2 -0.1595 49.6094 0.5875 -2.0714 0.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3)
3 2 3 1.9682 -4.4628 1.7976 3.0000

akohlmey · November 18, 2024, 2:36pm

Your force field file seems to be incomplete. When I run it with the latest LAMMPS release, it prints a more specific error message.

ERROR on proc 0: ffield.chop.reaxff:89: Invalid force field file format:  expected 9 columns but found 8 (src/REAXFF/reaxff_ffield.cpp:584)

If you look at line 89 of the file, you will see indeed 8 columns. If I compare the equivalent file fffield.reax.lg in the LAMMPS potentials folder (only for different elements), the corresponding section for off-diagonal elements has indeed 9 columns.

I suggest you go back to the source where you got the file from and request a properly formatted version and not something incomplete.