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北京石油化工学院2026年研究生招生接收调剂公告

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wfqinghua

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专业: 催化化学

[交流] 问题已解决！谢谢各位关注！已有1人参与

我在运行dl-poly时，只出现output文件，且里面只有两行内容：
DL_POLY Version 2.20
Running on 8 nodes，
操作系统下给出的错误信息为：At line 1193 of file setup module.f (unit=10, file=CONFIG)
Bad value during floating point read.
下面我列出CONFIG,CONTROL,FIELD文件，麻烦路过的大侠们帮忙查下原因，我在这个问题上已纠结了好几天了，非常感谢大家的关注！
CONFIG
                                             input-turn-config
      0       1    128
            32.200             0.000             0.000
            0.000             32.200             0.000
            0.000             0.000             32.200
N_A             1
            27.066             25.735             0.770
C_R             2
            27.090             27.151             0.707
N_A             3
            25.926             27.679             1.323
C_W             4
            25.190             26.586             1.828
C_W             5
            25.904             25.359             1.479
C_T             6
            25.746             29.046             1.741
C_T             7
            28.176             24.867             0.467
C_T             8
            29.211             24.878             1.597
H_5             9
            27.925             27.752             0.313
H_4             10
            24.333             26.654             2.512
H_4             11
            25.650             24.345             1.825
H_1             12
            25.006             29.537             1.069
H_1             13
            25.367             29.083             2.788
H_1             14
            26.709             29.602             1.694
H_1             15
            28.644             25.199             -0.490
H_1             16
            27.795             23.832             0.307
H_C             17
            30.049             24.176             1.380
H_C             18
            29.643             25.895             1.739
H_C             19
            28.750             24.565             2.560

......(中间略）

B             3068
               9.791             18.837             29.478
F             3069
            11.187             18.071             29.331
F             3070
               9.885             19.859             30.705
F             3071
               9.467             19.633             28.130
F             3072
               8.623             17.780             29.744

CONTROL
CONTROL file generated by DL_POLY/java utility

integrator leapfrog verlet

temperature    0.00
pressure       1.00

ensemble nvt evans

steps             3000
equilibration       1000
multiple step       1
scale             10
print             100
stack             100
stats             100

timestep       0.0020

cutoff          14.000
delr width    1.0000
rvdw cutoff    12.0000
ewald precision  1.0E-5
shake tolerance  1.0E-5

job time             600.00
close time          100.000

finish

FIELD
                                                         input-turn-config
UNITS kj
MOLECULES       2
Species    0
NUMMOLS       128
ATOMS    19
N_A       14.0067000  0.00950000
C_R       12.0111500  0.02130000
N_A       14.0067000  0.06180000
C_W       12.0111500  -0.13530000
C_W       12.0111500  -0.20940000
C_T       12.0111500  -0.08080000
C_T       12.0111500  0.02340000
C_T       12.0111500  -0.05310000
H_5       1.00797000  0.21890000
H_4       1.00797000  0.23200000
H_4       1.00797000  0.26160000
H_1       1.00797000  0.10760000
H_1       1.00797000  0.10760000
H_1       1.00797000  0.10760000
H_1       1.00797000  0.09060000
H_1       1.00797000  0.09060000
H_C       1.00797000  0.04870000
H_C       1.00797000  0.04870000
H_C       1.00797000  0.04870000
BONDS    19
harm 1 2  3348.00000 1.32500000  0.00000000
harm 2 3  3348.00000 1.32500000  0.00000000
harm 3 4  3012.00000 1.37800000  0.00000000
harm 4 5  3430.00000 1.34300000  0.00000000
harm 7 8  2594.00000 1.52600000  0.00000000
harm 3 6  2344.00000 1.47200000  0.00000000
harm 1 5  3012.00000 1.37800000  0.00000000
harm 1 7  2344.00000 1.47200000  0.00000000
harm 4 10  3222.00000 1.07000000  0.00000000
harm 5 11  3222.00000 1.07000000  0.00000000
harm 6 12  2846.00000 1.08000000  0.00000000
harm 2 9  3180.00000 1.07000000  0.00000000
harm 6 13  2846.00000 1.08000000  0.00000000
harm 6 14  2846.00000 1.08000000  0.00000000
harm 7 15  2846.00000 1.08000000  0.00000000
harm 8 19  2846.00000 1.09000000  0.00000000
harm 7 16  2846.00000 1.08000000  0.00000000
harm 8 17  2846.00000 1.09000000  0.00000000
harm 8 18  2846.00000 1.09000000  0.00000000
ANGLES    33
harm 2 1 5 1004.000000 108.000000  0.00000000
harm 2 1 7 418.000000 126.300000  0.00000000
harm 5 1 7 418.000000 125.700000  0.00000000
harm 1 2 3 1004.000000 109.900000  0.00000000
harm 1 2 9 252.000000 125.700000  0.00000000
harm 3 2 9 252.000000 125.700000  0.00000000
harm 2 3 4 1004.000000 108.000000  0.00000000
harm 2 3 6 418.000000 126.300000  0.00000000
harm 4 3 6 418.000000 125.700000  0.00000000
harm 3 4 5 1004.000000 107.100000  0.00000000
harm 3 4 10 252.000000 122.100000  0.00000000
harm 5 4 10 252.000000 130.700000  0.00000000
harm 1 5 4 1004.000000 107.100000  0.00000000
harm 4 5 11 252.000000 130.700000  0.00000000
harm 1 5 11 252.000000 122.100000  0.00000000
harm 3 6 12 460.000000 109.500000  0.00000000
harm 3 6 13 460.000000 109.500000  0.00000000
harm 12 6 13 292.000000 109.500000  0.00000000
harm 3 6 14 460.000000 109.500000  0.00000000
harm 12 6 14 292.000000 109.500000  0.00000000
harm 13 6 14 292.000000 109.500000  0.00000000
harm 1 7 8 586.000000 112.200000  0.00000000
harm 8 7 15 318.000000 109.500000  0.00000000
harm 1 7 15 460.000000 109.500000  0.00000000
harm 8 7 16 318.000000 109.500000  0.00000000
harm 1 7 16 460.000000 109.500000  0.00000000
harm 15 7 16 292.000000 109.500000  0.00000000
harm 7 8 19 310.000000 109.500000  0.00000000
harm 7 8 17 310.000000 109.500000  0.00000000
harm 17 8 19 284.000000 109.500000  0.00000000
harm 7 8 18 310.000000 109.500000  0.00000000
harm 18 8 19 284.000000 109.500000  0.00000000
harm 17 8 18 284.000000 109.500000  0.00000000
DIHEDRALS    41
cos 5 1 2 3  50.2100000  180.000000  2.00000000  0.00000000  0.00000000
cos 5 1 2 9  6.27600000  180.000000  2.00000000  0.00000000  0.00000000
cos 7 1 2 3  8.36800000  180.000000  2.00000000  0.00000000  0.00000000
cos 7 1 2 9  6.27600000  180.000000  2.00000000  0.00000000  0.00000000
cos 1 2 3 4  50.2100000  180.000000  2.00000000  0.00000000  0.00000000
cos 1 2 3 6  8.36800000  180.000000  2.00000000  0.00000000  0.00000000
cos 9 2 3 4  6.27600000  180.000000  2.00000000  0.00000000  0.00000000
cos 9 2 3 6  6.27600000  180.000000  2.00000000  0.00000000  0.00000000
cos 2 3 4 5  50.2100000  180.000000  2.00000000  0.00000000  0.00000000
cos 2 3 4 10  8.36800000  180.000000  2.00000000  0.00000000  0.00000000
cos 6 3 4 5  8.36800000  180.000000  2.00000000  0.00000000  0.00000000
cos 6 3 4 10  6.27600000  180.000000  2.00000000  0.00000000  0.00000000
cos 3 4 5 1  50.2100000  180.000000  2.00000000  0.00000000  0.00000000
cos 3 4 5 11  6.27600000  180.000000  2.00000000  0.00000000  0.00000000
cos 10 4 5 1  6.27600000  180.000000  2.00000000  0.00000000  0.00000000
cos 10 4 5 11  6.27600000  180.000000  2.00000000  0.00000000  0.00000000
cos 1 7 8 19  0.66900000  0.00000000  3.00000000  0.00000000  0.00000000
cos 1 7 8 17  0.66900000  0.00000000  3.00000000  0.00000000  0.00000000
cos 1 7 8 18  0.66900000  0.00000000  3.00000000  0.00000000  0.00000000
cos 15 7 8 19  0.62800000  0.00000000  3.00000000  0.00000000  0.00000000
cos 15 7 8 17  0.62800000  0.00000000  3.00000000  0.00000000  0.00000000
cos 15 7 8 18  0.62800000  0.00000000  3.00000000  0.00000000  0.00000000
cos 16 7 8 19  0.62800000  0.00000000  3.00000000  0.00000000  0.00000000
cos 16 7 8 17  0.62800000  0.00000000  3.00000000  0.00000000  0.00000000
cos 16 7 8 18  0.62800000  0.00000000  3.00000000  0.00000000  0.00000000
cos 2 3 6 12  0.68600000  0.00000000  3.00000000  0.00000000  0.00000000
cos 2 3 6 13  0.68600000  0.00000000  3.00000000  0.00000000  0.00000000
cos 2 3 6 14  0.68600000  0.00000000  3.00000000  0.00000000  0.00000000
cos 4 3 6 12  1.02100000  0.00000000  3.00000000  0.00000000  0.00000000
cos 4 3 6 13  1.02100000  0.00000000  3.00000000  0.00000000  0.00000000
cos 4 3 6 14  1.02100000  0.00000000  3.00000000  0.00000000  0.00000000
cos 2 1 5 4  50.2100000  180.000000  2.00000000  0.00000000  0.00000000
cos 2 1 5 11  8.36800000  180.000000  2.00000000  0.00000000  0.00000000
cos 7 1 5 4  8.36800000  180.000000  2.00000000  0.00000000  0.00000000
cos 7 1 5 11  6.27600000  180.000000  2.00000000  0.00000000  0.00000000
cos 2 1 7 8  -0.9870000  0.00000000  1.00000000  0.00000000  0.00000000
cos 2 1 7 15  0.68600000  0.00000000  3.00000000  0.00000000  0.00000000
cos 2 1 7 16  0.68600000  0.00000000  3.00000000  0.00000000  0.00000000
cos 5 1 7 8  -0.7450000  0.00000000  1.00000000  0.00000000  0.00000000
cos 5 1 7 15  1.02100000  0.00000000  3.00000000  0.00000000  0.00000000
cos 5 1 7 16  1.02100000  0.00000000  3.00000000  0.00000000  0.00000000
FINISH
Species    1
NUMMOLS       128
ATOMS    5
B       10.8110000  1.15040000
F       18.9984000  -0.53760000
F       18.9984000  -0.53760000
F       18.9984000  -0.53760000
F       18.9984000  -0.53760000
BONDS    4
harm 1  2  2426.00000 1.38900000  0.00000000
harm 1  5  2426.00000 1.38900000  0.00000000
harm 1  3  2426.00000 1.38900000  0.00000000
harm 1  4  2426.00000 1.38900000  0.00000000
ANGLES    6
harm 2 1 5 418.000000 109.500000  0.00000000
harm 2 1 3 418.000000 109.500000  0.00000000
harm 3 1 5 418.000000 109.500000  0.00000000
harm 2 1 4 418.000000 109.500000  0.00000000
harm 4 1 5 418.000000 109.500000  0.00000000
harm 3 1 4 418.000000 109.500000  0.00000000
FINISH
VDW    55
N_A    N_A    lj 0.7113       3.25
N_A    C_R    lj 0.505891036    3.325
N_A    C_W    lj 0.505891036    3.325
N_A    C_T    lj 0.570580415    3.325
N_A    H_5    lj 0.211351934    2.516
N_A    H_4    lj 0.211351934    2.8805
N_A    H_1    lj 0.216176803    2.8605
N_A    H_C    lj 0.216176803    2.95
N_A    B       lj 0.531734661    3.4155
N_A    F       lj 0.426056053    3.184
C_R    C_R    lj 0.3598       3.4
C_R    C_W    lj 0.3598       3.4
C_R    C_T    lj 0.405808403    3.4
C_R    H_5    lj 0.150317797    2.591
C_R    H_4    lj 0.150317797    2.9555
C_R    H_1    lj 0.153749341    2.9355
C_R    H_C    lj 0.153749341    3.025
C_R    B       lj 0.378180512    3.4905
C_R    F       lj 0.303019735    3.259
C_W    C_W    lj 0.3598       3.4
C_W    C_T    lj 0.405808403    3.4
C_W    H_5    lj 0.150317797    2.591
C_W    H_4    lj 0.150317797    2.9555
C_W    H_1    lj 0.153749341    2.9355
C_W    H_C    lj 0.153749341    3.025
C_W    B       lj 0.378180512    3.4905
C_W    F       lj 0.303019735    3.259
C_T    C_T    lj 0.4577       3.4
C_T    H_5    lj 0.169539258    2.591
C_T    H_4    lj 0.169539258    2.9555
C_T    H_1    lj 0.173409602    2.9355
C_T    H_C    lj 0.173409602    3.025
C_T    B       lj 0.426539271    3.4905
C_T    F       lj 0.341767523    3.259
H_5    H_5    lj 0.0628       1.782
H_5    H_4    lj 0.0628       2.1465
H_5    H_1    lj 0.064233636    2.1265
H_5    H_C    lj 0.064233636    2.216
H_5    B       lj 0.157996835    2.6815
H_5    F       lj 0.12659605    2.45
H_4    H_4    lj 0.0628       2.511
H_4    H_1    lj 0.064233636    2.491
H_4    H_C    lj 0.064233636    2.5805
H_4    B       lj 0.157996835    3.046
H_4    F       lj 0.12659605    2.8145
H_1    H_1    lj 0.0657       2.471
H_1    H_C    lj 0.0657       2.5605
H_1    B       lj 0.161603682    3.026
H_1    F       lj 0.129486061    2.7945
H_C    H_C    lj 0.0657       2.65
H_C    B       lj 0.161603682    3.1155
H_C    F       lj 0.129486061    2.884
B    B       lj 0.3975       3.581
B    F       lj 0.318499608    3.3495
F    F       lj 0.2552       3.118
CLOSE

[ Last edited by wfqinghua on 2010-5-27 at 09:30 ]

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1楼 2010-05-26 10:55:37

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wfqinghua

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注册: 2006-05-14
性别: GG
专业: 催化化学

★
lei0736(金币+1):鼓励 2010-05-27 10:00:14

问题解决了，呵呵，是CONFIG文件格式的问题，用GUI打开重新保存一个CFGEDT就可以了。谢谢各位的关注！

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3楼2010-05-27 09:19:35

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wfqinghua

金虫 (正式写手)

应助: 12 (小学生)
金币: 1325.4
散金: 88
帖子: 680
在线: 276.5小时
虫号: 251389
注册: 2006-05-14
性别: GG
专业: 催化化学

自己顶一个！麻烦老虎大王帮着看一下吧！谢谢！

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2楼2010-05-26 17:03:23

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wfqinghua

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wfqinghua

wfqinghua

[交流] 问题已解决！谢谢各位关注！已有1人参与