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标题: 求助lammps报错。附力场文件和报错 [打印本页]

作者
Author: 25110031 时间: 2023-4-22 10:28
标题: 求助lammps报错。附力场文件和报错
这是我的报错求大神帮忙看下怎么解决
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 = 0.794 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: The ReaxFF parameter file reaxff_Fe_C_O_H_Cl_Na cannot be opened: No such file or directory (../reaxff_ffield.cpp:69)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
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 = 0.645 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: Not a valid floating-point number: 'H' (../reaxff_ffield.cpp:584)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

这是我的力场文件

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    1.2000 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 0.8563 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    1.6500    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 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
      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
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
2 3    0.0344 1.8800    10.3247    0.9013 -1.0000       -1.0000
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

作者
Author: 25110031 时间: 2023-4-22 10:30
一开始是显示格式错误我修改了格式之后变成了H不是有效的浮点数，刚刚接触lammps希望能有大神帮忙解决

作者
Author: 25110031 时间: 2023-4-22 10:40
这是我的in文件
# REAX potential for CHO system
# .....

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 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

作者
Author: sobereva 时间: 2023-4-22 18:32

25110031 发表于 2023-4-22 10:30
一开始是显示格式错误我修改了格式之后变成了H不是有效的浮点数，刚刚接触lammps希望能有大神帮忙解决

有别人回复之前若需要对帖子进行修改、补充，应直接编辑原帖，不要通过回帖进行补充，这点在置顶的新社员必读贴里明确说了。

帖子标题不得乱用叹号，置顶的新社员必读贴以及http://bbs.keinsci.com/thread-9348-1-1.html都明确说了。这次给你改了

作者
Author: Kmetsch 时间: 2023-4-22 22:03

lgvdw yes

      // read line five only when lgflag != 0
      if (lgflag) {
         values = reader.next_values(0);
         ++lineno;
         if (values.count() < 2)
            THROW_ERROR("Invalid force field file format");
         sbp.lgcij = values.next_double();
         sbp.lgre    = values.next_double();
      } else sbp.lgcij = sbp.lgre = 0.0;
我把源代码给你贴出来了，在你的前一个帖子里就给你指出了，你启用了lgvdw，但并没有添加lg的两个参数，程序将C开始后的第五行作为lg项读取，因此将“H”以浮点形式读取。
解决方式就是删去lgvdw，或者加上两个参数。
另外你的innerwall三项也并未赋值，而是以0填充，这并不会使/reax_ffield.cpp报错，但会在计算体系势能时产生能量溢出。
推荐你更换力场文件。

作者
Author: 25110031 时间: 2023-4-24 11:44

Kmetsch 发表于 2023-4-22 22:03
// read line five only when lgflag != 0
if (lgflag) {
values = re ...

谢谢

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