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标题: lammps报错ERROR on proc 0: Not a valid floating-point number。大神们帮我看看吧 [打印本页]

作者
Author: 456321789 时间: 2023-7-2 19:39
标题: lammps报错ERROR on proc 0: Not a valid floating-point number。大神们帮我看看吧
程序报错结果
Microsoft Windows [版本 10.0.19045.3086]
(c) Microsoft Corporation。保留所有权利。

C:\Users\Lenovo\Desktop\2>lmp -in in1.lmp
LAMMPS (23 Jun 2022 - Update 3)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
Loaded 1 plugins from F:\LAMMPS_MSMPI\LAMMPS 64-bit 23Jun2022-MSMPI with Python\plugins
Reading data file ...
  orthogonal box = (3.6313307 1.0774698 -0.7377933) to (32.653131 30.09927 28.284007)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  1970 atoms
  read_data CPU = 0.008 seconds
ERROR on proc 0: Not a valid floating-point number: 'alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u.' (src/REAXFF/reaxff_ffield.cpp:584)
Last command: pair_coeff          * * 2019.reax.chon n c c5 o cp h hn n3

job aborted:
[ranks] message

[0] application aborted
aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 0

C:\Users\Lenovo\Desktop\2>

我的in 程序
#Initialization
units          real

atom_style    charge

timestep       0.2

read_data    C:\Users\Lenovo\Desktop\2\2.data

pair_style reax/c  NULL
pair_coeff          * * 2019.reax.chon n c c5 o cp h hn n3

neighbor       0.4 bin
neigh_modify every 10 one 10000

fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
fix 3 all temp/berendsen 500.0 500.0 100.0
dump 1 all atom 30 dump.reax.CHON

run    10000

力场文件
40 ! Number of general parameters
50 !p(boc1)
9.5469 !p(boc2)
26.5405 !p(coa2)
0.6863 !p(trip4)
2.7295 !p(trip3)
70.0000 !kc2
1.0588 !p(ovun6)
4.1262 !p(trip2)
12.1176 !p(ovun7)
13.3056 !p(ovun8)
-68.9784 !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
1.0000 !not used
2.6962 !p(coa3)
2.0000 !triple bond on/off (0 for CO, 1 for CO and N2, 2 for all)
4 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma
   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 1.3674 4.0000 12.0000 2.0453 0.1444 0.9500 1.1706
4.0000
9.0000 1.5000 4.0000 27.5134 79.5548 5.0191 7.0500
0.0000
S12
1.1168 0.0000 NaN 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 0.9479 1.0000 1.0080 1.1364 0.0232 0.9900 -0.1000
1.0000
9.0643 4.7746 1.0000 0.0000 121.1250 4.7757 9.7732
1.0000
-0.1000 0.0000 NaN 2.5194 2.3785 0.2223 1.0698
0.0000
-15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000
0.0000
O 1.1939 2.0000 15.9990 1.9289 0.1201 0.9900 1.0981
6.0000
10.4842 8.2916 4.0000 28.8967 116.0768 7.9703 7.0500
2.0000
1.0479 20.0000 NaN 10.0338 2.2024 0.9942 0.9745
0.0000
-3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000
0.0000
N 1.3638 3.0000 14.0000 1.7000 0.0967 0.8537 1.1943
5.0000
9.8544 10.4284 4.0000 41.8891 100.0000 7.7391 7.5000
2.0000
1.0200 0.0700 NaN 1.5271 2.9480 2.6234 0.9745
0.0000
-5.6116 2.0047 1.0183 4.0000 2.5196 0.0000 0.0000
0.0000

......

模型data
# LAMMPS data file written by OVITO Basic 3.3.5
1970 atoms
8 atom types
3.631330691 32.653130691 xlo xhi
1.077469829 30.099269829 ylo yhi
-0.737793303 28.284006697 zlo zhi

Masses

1 14.0067  # n
2 12.01115  # c
3 12.01115  # c5
4 15.9994  # o
5 12.01115  # cp
6 1.00797  # h
7 1.00797  # hn
8 14.0067  # n3

Atoms  # charge

1 1 -0.55 11.34006251 3.802529639 8.144319106
2 2 0.37 11.34480477 4.33430314 9.589234829
3 2 0.37 12.62823624 3.257926392 7.502245842
4 3 0.0 12.83070749 4.111218698 9.867748533
5 4 -0.15 10.5233417 3.412661457 10.45964571

......

我做的是激光烧蚀聚酰亚胺，CHON四种元素的含苯环聚合物，涉及化学键的断裂和重组。
各位大佬，帮我看看吧！求求啦！

作者
Author: 含光君 时间: 2023-7-2 23:07
力场文件格式不对，见https://www.scm.com/doc/ReaxFF/ffield_descrp.html

作者
Author: 456321789 时间: 2023-7-3 10:25
按照官网文件的是 ERROR on proc 0: CHON-2019.ff:47: This force field file requires using 'lgvdw yes'
改了之后是ERROR: Non-existent ReaxFF type (src/REAXFF/pair_reaxff.cpp:310)

作者
Author: 456321789 时间: 2023-7-3 10:26

含光君发表于 2023-7-2 23:07
力场文件格式不对，见https://www.scm.com/doc/ReaxFF/ffield_descrp.html

大神
我按照官网文件的是 ERROR on proc 0: CHON-2019.ff:47: This force field file requires using 'lgvdw yes'
改了之后是ERROR: Non-existent ReaxFF type (src/REAXFF/pair_reaxff.cpp:310)
您知道这个是什么原因吗？

作者
Author: 含光君 时间: 2023-7-3 15:11

456321789 发表于 2023-7-3 10:26
大神
我按照官网文件的是 ERROR on proc 0: CHON-2019.ff:47: This force field file requires using 'l ...

不知道你说的按照官网文件是什么意思。
但看上去显然

4 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma
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

复制代码

这里多了一行，仔细阅读2L给你发的网站，弄清楚力场文件的格式，调整对就不会报错。

作者
Author: 456321789 时间: 2023-7-3 15:58

含光君发表于 2023-7-3 15:11
不知道你说的按照官网文件是什么意思。
但看上去显然

好的，感谢大佬，感谢感谢
是的，这个多了一个换行，正常是4行。其实我这个力场第一行就报错了，正常不应该啊。
40 ! Number of general parameters
50.0000 !p(boc1)
9.5469 !p(boc2)
26.5405 !p(coa2)
0.6863 !p(trip4)
2.7295 !p(trip3)
70.0000 !kc2
1.0588 !p(ovun6)
4.1262 !p(trip2)
12.1176 !p(ovun7)
13.3056 !p(ovun8)
-68.9784 !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
1.0000 !not used
2.6962 !p(coa3)
2.0000 !triple bond on/off (0 for CO, 1 for CO and N2, 2 for all)
4 ! Nr of atoms; atomID;ro(sigma);Val;atom mass;Rvdw;Dij;gamma
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 1.3674 4.0000 12.0000 2.0453 0.1444 0.9500 1.1706 4.0000
9.0000 1.5000 4.0000 27.5134 79.5548 5.0191 7.0500 0.0000
1.1168 0.0000 NaN 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 0.9479 1.0000 1.0080 1.1364 0.0232 0.9900 -0.1000 1.0000
9.0643 4.7746 1.0000 0.0000 121.1250 4.7757 9.7732 1.0000
-0.1000 0.0000 NaN 2.5194 2.3785 0.2223 1.0698 0.0000
-15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.1939 2.0000 15.9990 1.9289 0.1201 0.9900 1.0981 6.0000
10.4842 8.2916 4.0000 28.8967 116.0768 7.9703 7.0500 2.0000
1.0479 20.0000 NaN 10.0338 2.2024 0.9942 0.9745 0.0000
-3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
N 1.3638 3.0000 14.0000 1.7000 0.0967 0.8537 1.1943 5.0000
9.8544 10.4284 4.0000 41.8891 100.0000 7.7391 7.5000 2.0000
1.0200 0.0700 NaN 1.5271 2.9480 2.6234 0.9745 0.0000
-5.6116 2.0047 1.0183 4.0000 2.5196 0.0000 0.0000 0.0000
10 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(b
p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2)
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 2 179.5195 0.0000 0.0000 -0.5242 0.0000 1.0000 6.0000 0.7187
5.4740 1.0000 0.0000 1.0000 -0.1144 6.7029 0.0000 0.0000
2 2 113.9232 0.0000 0.0000 -0.5971 0.0000 1.0000 6.0000 0.9093
1.7152 1.0000 0.0000 1.0000 -0.0450 6.0710 0.0000 0.0000
1 3 136.4945 164.1201 5.5000 -0.9159 -0.1075 1.0000 10.6519 0.8644
0.6858 -0.4602 9.5754 1.0000 -0.1745 4.5987 0.0000 0.0000
3 3 148.0798 155.2406 20.1160 -1.0000 -0.1254 1.0000 33.0027 0.7790
0.7673 -0.1697 7.0028 1.0000 -0.1300 5.1959 1.0000 0.0000
2 3 169.1351 0.0000 0.0000 -0.8810 0.0000 1.0000 6.0000 0.5757
1.5482 1.0000 0.0000 1.0000 -0.1788 4.6622 0.0000 0.0000
1 4 146.4220 161.9411 83.1445 -0.0673 -0.7385 1.0000 20.5574 0.3439
1.1554 -0.7615 6.3243 1.0000 -0.1692 5.3062 1.0000 0.0000
2 4 131.9942 0.0000 0.0000 -0.2031 0.0000 1.0000 4.0000 0.4507
10.2925 -0.3653 0.0000 1.0000 -0.0527 8.0000 0.0000 0.0000
3 4 78.7524 155.4183 100.4654 1.0000 -1.0000 1.0000 40.0000 0.1723
0.1607 -0.5703 5.5634 1.0000 -0.1969 4.9725 1.0000 0.0000
4 4 81.3043 99.0989 144.9704 -0.6110 -0.7864 1.0000 5.0000 0.1000
1.0202 -0.1368 8.0395 1.0000 -0.1463 3.8325 1.0000 0.0000
6 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r
1 2 0.1253 1.5717 9.9736 1.2057 -1.0000 -1.0000
2 3 0.1125 1.6311 8.7528 1.0929 -1.0000 -1.0000
1 3 0.0953 1.7397 8.8986 1.4256 1.1067 1.1265
1 4 0.1425 1.8737 10.3522 1.4256 1.3259 1.2082
2 4 0.0660 1.5027 8.8662 1.0548 -1.0000 -1.0000
3 4 0.1263 1.5263 10.0075 1.3841 1.2535 1.0000
41 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);
1 1 1 76.1370 34.6920 1.1328 0.0000 0.0050 0.3556 1.8065
1 1 2 68.0572 9.9461 4.7000 0.0000 0.4566 0.0000 1.8532
2 1 2 65.6815 35.0000 1.8622 0.0000 0.0490 0.0000 1.0937
1 2 2 0.0000 4.0000 7.2043 0.0000 0.0000 0.0000 1.0728
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 30.0000 5.6235 0.0000 0.0000 0.0000 1.0400
1 1 3 78.3624 13.0773 9.0480 0.0000 0.1270 52.1129 2.3964
3 1 3 76.7101 24.3833 5.8613 -21.8559 2.6395 -32.6534 3.6179
2 1 3 79.1288 30.0000 1.4632 0.0000 0.2065 0.0000 2.0000
1 3 1 80.7352 16.4130 4.9987 0.0000 0.0843 0.0000 1.0137
1 3 3 85.4436 14.4937 3.9928 0.0000 1.4350 44.5320 1.1348
3 3 3 89.9282 32.1199 2.7181 0.0000 0.3323 57.6122 1.0000
1 3 2 82.9640 32.4874 0.8777 0.0000 0.9627 0.0000 1.0010
2 3 3 85.7838 17.3139 1.9157 0.0000 3.6306 0.0000 2.1858
2 3 2 84.2527 33.1226 0.6730 0.0000 0.7238 0.0000 2.4348
1 2 3 0.0000 14.4588 3.1507 0.0000 3.4571 0.0000 1.0149
3 2 3 0.0000 0.9696 3.6303 0.0000 0.0000 0.0000 1.6987
2 2 3 0.0000 0.5797 1.9739 0.0000 0.0000 0.0000 2.4494
1 1 4 89.5412 10.0000 3.1804 0.0000 0.1000 2.0000 2.0000
3 1 4 75.6717 34.2176 2.4651 0.0000 0.2576 0.0000 1.3080
4 1 4 56.7950 21.2889 1.1348 0.0000 0.1000 0.0000 2.0000
2 1 4 57.5770 16.8737 1.6684 0.0000 0.9500 0.0000 1.0100
1 2 4 0.0000 0.0100 5.6777 0.0000 0.0000 0.0000 1.2703
1 3 4 77.6218 14.9138 3.5216 0.0000 0.6416 0.0000 1.5611
3 3 4 87.1336 29.3985 2.1764 0.0000 0.6955 0.0000 1.8914
4 3 4 70.2689 19.9584 4.2797 0.0000 0.6998 0.0000 1.6913
2 3 4 73.7577 44.4943 0.5753 0.0000 3.0692 0.0000 1.5996
1 4 1 81.0255 35.0000 0.7103 0.0000 1.6888 0.0000 1.0100
1 4 3 90.0000 25.5053 4.4541 0.0000 2.1016 0.0000 1.2203
1 4 4 67.3194 22.7804 1.8415 0.0000 2.0063 0.0000 1.0100
3 4 3 74.8496 50.0000 1.6227 -6.6718 3.0000 50.0000 1.0100
3 4 4 74.6195 47.0693 0.9622 -3.4101 2.1852 0.0000 1.7988
4 4 4 66.6498 17.4122 7.0441 0.0000 1.1587 0.0000 1.2779
1 4 2 90.0000 20.9302 1.2522 0.0000 0.6402 0.0000 3.0000
2 4 3 83.0567 36.8198 1.0207 0.0000 0.8674 0.0000 3.0000
2 4 4 79.0108 22.2517 3.0204 0.0000 0.4118 0.0000 2.9985
2 4 2 49.0517 14.1263 7.4919 0.0000 0.1000 0.0000 1.0100
1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
30 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n
1 1 1 1 2.0474 32.6719 0.5282 -9.0000 -2.6449 0.0000 0.0000
1 1 1 2 1.6328 78.4995 -0.1514 -6.9161 -2.9986 0.0000 0.0000
2 1 1 2 2.4142 78.7025 0.3506 -8.8640 -6.9283 0.0000 0.0000
1 1 1 3 -0.7104 22.6038 0.5309 -2.0000 -0.6614 0.0000 0.0000
2 1 1 3 1.9323 52.9368 0.6554 -8.8118 -3.9854 0.0000 0.0000
3 1 1 3 -1.2500 1.1248 -0.1230 -9.9453 -3.9000 0.0000 0.0000
1 1 3 1 -0.6848 56.7751 -1.2733 -2.2937 -4.0000 0.0000 0.0000
1 1 3 2 -1.4557 78.6279 0.9945 -3.2742 -2.4240 0.0000 0.0000
2 1 3 1 0.6928 78.1546 0.5608 -3.1713 -3.7301 0.0000 0.0000
2 1 3 2 -1.4343 77.0699 0.9875 -3.4139 -1.4053 0.0000 0.0000
1 1 3 3 0.5153 2.1584 0.2000 -6.5859 -3.0000 0.0000 0.0000
2 1 3 3 0.2018 80.0000 0.3778 -2.5000 -2.8750 0.0000 0.0000
3 1 3 1 -1.9875 79.2591 1.0000 -2.4206 -3.9342 0.0000 0.0000
3 1 3 2 -1.1000 78.8002 -1.0000 -2.6282 -4.0000 0.0000 0.0000
3 1 3 3 -1.0000 83.5323 4.3660 -2.6805 -1.2938 0.0000 0.0000
1 3 3 1 3.4682 0.0781 0.9887 -6.1195 -0.5004 0.0000 0.0000
1 3 3 2 1.0000 16.5478 -1.0313 -2.0000 -2.6888 0.0000 0.0000
2 3 3 2 4.0818 -3.2744 -0.9664 -7.1634 -3.0000 0.0000 0.0000
1 3 3 3 4.2014 -10.0642 1.8690 -2.4805 -2.5000 0.0000 0.0000
2 3 3 3 1.0000 -10.0500 -1.0000 -2.1946 -0.5300 0.0000 0.0000
3 3 3 3 1.0000 1.6871 3.0000 -6.2660 -0.5500 0.0000 0.0000
4 1 1 4 3.0000 80.0000 2.0000 -2.0000 -1.8773 0.0000 0.0000
1 1 1 4 1.0676 41.9735 -0.6803 -6.3125 -3.0000 0.0000 0.0000
2 1 1 4 3.0000 44.9653 1.7235 -3.0352 -1.0000 0.0000 0.0000
0 1 4 0 1.4015 77.4788 1.0472 -6.9179 -1.7577 0.0000 0.0000
0 2 4 0 -3.0000 0.1000 0.0200 -2.8105 0.0000 0.0000 0.0000
0 3 4 0 3.0000 50.0719 0.2740 -8.0000 -1.0000 0.0000 0.0000
0 4 4 0 0.8759 30.0000 -1.7701 -8.0000 -1.0000 0.0000 0.0000
0 1 1 0 3.0000 38.1059 2.0000 -3.2272 -2.9827 0.0000 0.0000
4 1 4 4 -3.0000 40.0000 -1.8678 -7.3019 -1.0000 0.0000 0.0000
4 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3)
3 2 3 1.8130 -3.5409 2.3815 21.9463
3 2 4 1.7753 -5.0000 3.0000 3.0000
4 2 3 1.3884 -5.0000 3.0000 3.0000
4 2 4 1.6953 -4.0695 3.0000 3.0000

他说是不正确浮点数ERROR on proc 0: Not a valid integer number: '50.0000'

会不会是其它地方的问题，模型或者in函数里的

作者
Author: 含光君 时间: 2023-7-3 16:57

456321789 发表于 2023-7-3 15:58
好的，感谢大佬，感谢感谢
是的，这个多了一个换行，正常是4行。其实我这个力场第一行就报错了，正常不 ...

应该是文件第一行会有一行注释，见：

The force field file begins with a description line that, in turn, may optionally begin with a list of keywords between square brackets, for example (for an ACKS2+eReaxff force-field):

如依然有奇怪问题，可去LAMMPS社区求助开发者，https://matsci.org/，以我经历开发者回复很快并且相当到位。

作者
Author: din5g 时间: 2023-8-23 23:58
楼主，最后是怎样解决这个问题的？

作者
Author: 456321789 时间: 2023-8-27 20:01

din5g 发表于 2023-8-23 23:58
楼主，最后是怎样解决这个问题的？

力场文件格式不对，要用右键PDF，复链接并打开。

作者
Author: din5g 时间: 2023-8-28 10:00

456321789 发表于 2023-8-27 20:01
力场文件格式不对，要用右键PDF，复链接并打开。

没太听明白。具体哪里格式不对，右键PDF，复链接并打开？望不吝赐教
ERROR on proc 0: Not a valid floating-point number: 'alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u.'

作者
Author: 456321789 时间: 2023-9-11 11:10

din5g 发表于 2023-8-28 10:00
没太听明白。具体哪里格式不对，右键PDF，复链接并打开？望不吝赐教
ERROR on proc 0: Not a valid floa ...

你的力场实在网上文献中下载的吧？保存过程中格式错了。

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