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标题: 求助lammps reaxff报错 [打印本页]

作者
Author: 25110031 时间: 2023-4-19 08:19
标题: 求助lammps reaxff报错
下面是我的报错 in文件和力场文件    我用其他的力场不出现报错，本人研一小白希望大神们能够帮忙看下

报错文件
LAMMPS (29 Sep 2021)
Reading data file ...
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (23.220000 100.00000 21.420000)
  2 by 6 by 1 MPI processor grid
  reading atoms ...
  960 atoms
  read_data CPU = 0.002 seconds
WARNING: Ignoring inactive control parameter: simulation_name (../reaxff_control.cpp:96)
WARNING: Ignoring inactive control parameter: energy_update_freq (../reaxff_control.cpp:96)
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (../reaxff_control.cpp:112)
WARNING: Ignoring inactive control parameter: traj_title (../reaxff_control.cpp:96)
WARNING: Ignoring inactive control parameter: atom_info (../reaxff_control.cpp:96)
WARNING: Ignoring inactive control parameter: atom_forces (../reaxff_control.cpp:96)
WARNING: Ignoring inactive control parameter: atom_velocities (../reaxff_control.cpp:96)
WARNING: Ignoring inactive control parameter: bond_info (../reaxff_control.cpp:96)
WARNING: Ignoring inactive control parameter: angle_info (../reaxff_control.cpp:96)
ERROR on proc 0: reaxff_Fe_C_O_H_Cl_Na.Na:46: Invalid force field file format (../reaxff_ffield.cpp:584)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

in文件
units             real

atom_style       charge
atom_modify map yes
read_data       sys.data

pair_style       reax/c lmp_control lgvdw yes
pair_coeff       * * reaxff_Fe_C_O_H_Cl_Na.Na O H C

neighbor       2 bin
neigh_modify       every 10 delay 0 check no

#group feooh id 1:1003
#group fluid id 1004:2878

#fix 11 fluid addforce 0.0 0.0 0.0
#fix 12 feooh setforce 0.0 0.0 0.0

fix             1 all nve
fix          2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
fix          3 all temp/berendsen 298.0 298.0 100.0

timestep       0.25

dump             1 all custom 1000 dump.lammpstrj id type x y z ix iy iz
dump_modify       1 sort id
thermo 100
thermo_style custom step cpu temp press etotal

run             1000000

力场文件

39       ! Number of general parameters
50.0000 !p(boc1)
9.5469 !p(boc2)
26.5405 !p(coa2)
1.5105 !p(trip4)
6.6630 !p(trip3)
70.0000 !kc2
1.0588 !p(ovun6)
4.6000 !p(trip2)
12.1176 !p(ovun7)
13.3056 !p(ovun8)
-70.1292 !p(trip1)
0.0000 !Lower Taper-radius (swa)
10.0000 !Upper Taper-radius (swb)
0.0000 !not used
33.8667 !p(val7)
6.0891 !p(lp1)
1.0563 !p(val9)
2.0384 !p(val10)
6.1431 !not used
6.9290 !p(pen2)
0.3989 !p(pen3)
3.9954 !p(pen4)
0.0000 !not used
5.7796 !p(tor2)
10.0000 !p(tor3)
1.9487 !p(tor4)
0.0000 !not used
2.1645 !p(cot2)
1.5591 !p(vdW1)
0.1000 !Cutoff for bond order*100 (cutoff)
2.1365 !p(coa4)
0.6991 !p(ovun4)
50.0000 !p(ovun3)
1.8512 !p(val8)
0.0000 !not used
0.0000 !not used
0.0000 !not used
0.0000 !not used
2.6962 !p(coa3)
  3    ! 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    1.20       0.9000 1.1359 4.0000 ! C
1.3825 4.0000 12.0000 1.9133    0.1855    0.9000    1.1359    4.0
         9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000 ! fit
to Tc for CO2: 1.7200
         1.2104 0.0000 199.0303 8.6991 34.7289 13.3894    0.8563 0.0000
         -2.8983 2.5000 1.0564    4.0000    2.9663    0.0000    0.0000 0.0000
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 1.0698 0.0000
         -15.7683 2.1488 1.0338 1.0000    2.8793    0.0000    0.0000  0.0000
O       1.2477    2.0000 15.9990  1.65       0.0904    1.0503    1.0863  6.0000 ! O
1.2477  2.0000  15.9990  1.9236  0.0904  1.0503  1.0863  6.0
         10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000 ! Tc
for O2 is not sensitive to 0.094
         0.9088    1.0003    60.8726 20.4140 3.3754    0.2702    0.9745  0.0000
         -3.6141    2.7025 1.0493    4.0000    2.9225    0.0000    0.0000  0.0000
6 ! 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 !1
3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.00
      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 !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
3    ! Nr of off-diagonal terms. t1;at2;Dij;RvdW;alfa;ro(sigma);ro(pi);ro(pipi)
1    2    0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000    !1
2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000
2    3    0.0344 1.88    10.3247  0.9013  -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       !1
3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621
18 ! 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
26 ! 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
1 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3)
3 2 3 1.9682 -1.8000 1.7976 3.0000 !
3 2 3 1.9682 -4.4628 1.7976 3.0000

作者
Author: 25110031 时间: 2023-4-19 09:04
这是我的data文件

960 atoms
3 atom types
0.0 23.22 xlo xhi
0.0 100.0 ylo yhi
0.0 21.42 zlo zhi
Masses

1 15.9990 #O
2 1.0080 #H
3 12.0000 #C

作者
Author: cyx98 时间: 2023-4-19 09:30
https://matsci.org/t/lammps-users-problem-with-reax/39186/6
"These are all harmless. The “AB” input deck uses some functionality that is redundant with what LAMMPS offers (the REAXFF package was originally a standalone MD code written in C) and that functionality has been recently removed. The warnings are to remind people of that, so they are not confused why their settings are not honored anymore. We have not updated old examples for that because this does not impact the correctness of the simulations"

作者
Author: zaqxs234 时间: 2023-4-19 09:38
lammps 报错里不是写的很明白了嘛？：ERROR on proc 0: reaxff_Fe_C_O_H_Cl_Na.Na:46: Invalid force field file format (../reaxff_ffield.cpp:584)
你的反应力场格式不对，如果是直接从PDF里拷过来的，就稍微调整一下，按照这里的教程：https://www.scm.com/doc/ReaxFF/ffield_descrp.html#format

作者
Author: 25110031 时间: 2023-4-19 17:06

zaqxs234 发表于 2023-4-19 09:38
lammps 报错里不是写的很明白了嘛？：ERROR on proc 0: reaxff_Fe_C_O_H_Cl_Na.Na:46: Invalid force field ...

好的非常感谢我去看下

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