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标题: 热解分子动力学lammps报错该如何解决？Not a valid floating-point number: 'H' [打印本页]

作者
Author: peekaboo 时间: 2025-4-1 10:14
标题: 热解分子动力学lammps报错该如何解决？Not a valid floating-point number: 'H'
本帖最后由 peekaboo 于 2025-4-15 15:37 编辑

程序报错结果
PS F:\YL\DEC-2>  mpiexec -n 26 lmp -in DEC.in -sf gpu -pk gpu 1
LAMMPS (15 Jun 2023)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
Reading data file ...
  orthogonal box = (0.008875009 0.18883454 -0.079766046) to (29.692575 29.872535 29.603934)
  1 by 2 by 13 MPI processor grid
  reading atoms ...
  7200 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj: 0       0       0
  special bond factors coul:  0       0       0
   0 = max # of 1-2 neighbors
   0 = max # of 1-3 neighbors
   0 = max # of 1-4 neighbors
   1 = max # of special neighbors
  special bonds CPU = 0.002 seconds
  read_data CPU = 0.059 seconds
ERROR on proc 0: Not a valid floating-point number: 'H' (src/REAXFF/reaxff_ffield.cpp:584)
Last command: pair_coeff    * * CHO2008.reax C H O

job aborted:
rank: node: exit code[: error message]
0: DESKTOP-F3OD1NN: 1: process 0 exited without calling finalize
1: DESKTOP-F3OD1NN: 123
2: DESKTOP-F3OD1NN: 123
3: DESKTOP-F3OD1NN: 123
4: DESKTOP-F3OD1NN: 123
5: DESKTOP-F3OD1NN: 123
6: DESKTOP-F3OD1NN: 123
7: DESKTOP-F3OD1NN: 123
8: DESKTOP-F3OD1NN: 123
9: DESKTOP-F3OD1NN: 123
10: DESKTOP-F3OD1NN: 123
11: DESKTOP-F3OD1NN: 123
12: DESKTOP-F3OD1NN: 123
13: DESKTOP-F3OD1NN: 123
14: DESKTOP-F3OD1NN: 123
15: DESKTOP-F3OD1NN: 123
16: DESKTOP-F3OD1NN: 123
17: DESKTOP-F3OD1NN: 123
18: DESKTOP-F3OD1NN: 123
19: DESKTOP-F3OD1NN: 123
20: DESKTOP-F3OD1NN: 123
21: DESKTOP-F3OD1NN: 123
22: DESKTOP-F3OD1NN: 123
23: DESKTOP-F3OD1NN: 123
24: DESKTOP-F3OD1NN: 123
25: DESKTOP-F3OD1NN: 123
PS F:\YL\DEC-2>

CHO2008.reax如下
Reactive MD-force field: C/H/O
39    ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
26.5405 !Valency angle conjugation parameter
1.7224 !Triple bond stabilisation parameter
6.8702 !Triple bond stabilisation parameter
70.0000 !C2-correction
1.0588 !Undercoordination parameter
4.6000 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
  -70.5044 !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)
2.1365 !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)
2.6962 !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 1.3674 4.0000  12.0000 2.0453 0.1444 0.8485 1.1706 4.0000
   9.0000 1.5000 4.0000  30.0000  79.5548 4.8446 7.0000 0.0000
   1.1168 0.0000 181.0000  14.2732  24.4406 6.7313 0.8563 0.0000
   -4.1021 5.0000 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
  6    ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
                     pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
  1  1  80.8865 107.9944  52.0636 0.5218  -0.3636 1.0000  34.9876 0.7769
      6.1244  -0.1693 8.0804 1.0000  -0.0586 8.1850 1.0000 0.0000
  1  2 180.6309 0.0000 0.0000  -0.4794 0.0000 1.0000 6.0000 0.6281
      12.2202 1.0000 0.0000 1.0000  -0.0670 6.8158 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  3 163.3110  83.9973  54.4316  -0.5220  -0.3123 1.0000  10.2503 1.0000
      0.3553  -0.3757 7.0000 1.0000  -0.1331 4.6021 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
      0.3451  -0.1055 9.0000 1.0000  -0.1225 5.5000 1.0000 0.0000
  3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
  1  2 0.1200 1.3861 9.8561 1.1254  -1.0000  -1.0000
  1  3 0.1347 1.8343 9.7934 1.3139 1.1498 1.1039
  2  3 0.0283 1.2885  10.9190 0.9215  -1.0000  -1.0000
  18 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
  1  1  1  74.9085  44.7514 0.9144 0.0000 0.0050 0.3556 2.5715
  1  1  2  68.0294  13.4722 5.5819 0.0000 0.6849 0.0000 1.0031
  2  1  2  68.4575  22.1235 1.2937 0.0000 3.0000 0.0000 1.5009
  1  1  3  15.7798 9.0805 4.0304 0.0000 1.8785  70.0000 1.1737
  2  1  3  65.0000  13.4505 1.8249 0.0000 1.5646 0.0000 1.2173
  3  1  3  74.7266  45.0000 1.8020 -16.7178 2.6091 0.1000 2.3556
  1  2  2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
  1  2  1 0.0000 7.5000 5.0000 0.0000 0.0000 0.0000 1.0400
  1  2  3 0.0000  45.0000 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 3.0000 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  76.7840  44.2266 0.9343 0.0000 1.3483 0.0000 1.8301
  1  3  3  63.9120  17.1680 0.8751 0.0000 0.0693  50.9415 3.0000
  1  3  2  79.6413  28.6488 0.3789 0.0000 1.6776 0.0000 1.0010
  2  3  2  85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
  2  3  3  79.5453  45.0000 2.1630 0.0000 3.0000 0.0000 1.2391
  3  3  3  80.7324  30.4554 0.9953 0.0000 1.6310  50.0000 1.0783
  21 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
  1  1  1  1 2.1207  26.8713 0.5160  -9.0000  -2.8394 0.0000 0.0000
  1  1  1  2 1.4658  44.1251 0.4411  -5.3120  -2.1894 0.0000 0.0000
  2  1  1  2 1.4787  40.5128 0.4396  -5.2756  -3.0000 0.0000 0.0000
  1  1  1  3 0.9963  17.2365 0.1491  -2.5000  -1.0000 0.0000 0.0000
  2  1  1  3 1.5159  28.6602 0.7169  -7.5489  -3.0000 0.0000 0.0000
  3  1  1  3  -0.2000  23.6540  -1.0000  -5.9155  -1.1552 0.0000 0.0000
  1  1  3  1 1.8231  46.5696  -1.0000  -3.0536  -3.0000 0.0000 0.0000
  1  1  3  2 1.4836  80.0000 0.0363  -4.7349  -1.0000 0.0000 0.0000
  2  1  3  1 0.5983  49.5033 0.7210  -3.4046  -1.6880 0.0000 0.0000
  2  1  3  2  -0.2000  76.3511 1.0000  -4.0709  -1.0000 0.0000 0.0000
  1  1  3  3  -0.2000 5.0000  -1.0000  -3.6523  -2.9000 0.0000 0.0000
  2  1  3  3 2.5000  80.0000 1.0000  -2.6071  -3.0000 0.0000 0.0000
  3  1  3  1  -0.2000  80.0000  -1.0000  -3.6863  -3.0000 0.0000 0.0000
  3  1  3  2 2.5000  38.8954  -0.8368  -4.6681  -2.9000 0.0000 0.0000
  3  1  3  3  -0.2000  78.1766 0.0250  -2.8895  -3.0000 0.0000 0.0000
  1  3  3  1 2.5000 0.1000 1.0000  -2.6905  -2.7573 0.0000 0.0000
  1  3  3  2 0.5241  69.2788  -1.0000  -4.4539  -2.8081 0.0000 0.0000
  2  3  3  2 2.5000 0.1000  -0.4869  -2.8372  -1.0000 0.0000 0.0000
  1  3  3  3 2.5000 0.1000 1.0000  -3.4298  -1.0000 0.0000 0.0000
  2  3  3  3  -0.2000 0.1000  -1.0000  -3.5698  -1.0000 0.0000 0.0000
  3  3  3  3  -0.2000 0.1000 1.0000  -3.8409  -1.0000 0.0000 0.0000
  1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
  3  2  3 2.1200  -3.5800 1.4500  19.5000

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