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helitrope

新虫 (小有名气)

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虫号: 1174936
注册: 2010-12-22
专业: 理论和计算化学

[求助] GROMACS+mopac mdrun时候出错

各位前辈，我用gromacs+mopac做一个模拟，mdrun的时候出错了，请各位看看是什么原因（我在编译gromacs+mopac的时候把size文件里边的MAXHEM和MAXLIT分别设置成了500，1000）
QM/MM calculation requested.
there we go!
Layer 0
nr of QM atoms 95
QMlevel: PM3/STO-3G

USSPM3(          1 )=  -13.0733210000000
USSPM3(          2 )=  0.000000000000000E+000
USSPM3(          3 )=  0.000000000000000E+000
USSPM3(          4 )=  -17.2647520000000
USSPM3(          5 )=  0.000000000000000E+000
USSPM3(          6 )=  -47.2703200000000
USSPM3(          7 )=  -49.3356720000000
USSPM3(          8 )=  -86.9930020000000
USSPM3(          9 )=  -110.435303000000
USSPM3(       10 )=  0.000000000000000E+000
USSPM3(       11 )=  0.000000000000000E+000
USSPM3(       12 )=  -14.6236880000000
USSPM3(       13 )=  -24.8454040000000
USSPM3(       14 )=  -26.7634830000000
USSPM3(       15 )=  -40.4130960000000
USSPM3(       16 )=  -49.8953710000000
USSPM3(       17 )=  -100.626747000000
USSPM3(       18 )=  0.000000000000000E+000
USSPM3(       19 )=  0.000000000000000E+000
USSPM3(       20 )=  0.000000000000000E+000
USSPM3(       21 )=  0.000000000000000E+000
USSPM3(       22 )=  0.000000000000000E+000
USSPM3(       23 )=  0.000000000000000E+000
USSPM3(       24 )=  0.000000000000000E+000
USSPM3(       25 )=  0.000000000000000E+000
USSPM3(       26 )=  0.000000000000000E+000
USSPM3(       27 )=  0.000000000000000E+000
USSPM3(       28 )=  0.000000000000000E+000
USSPM3(       29 )=  0.000000000000000E+000
USSPM3(       30 )=  -18.5321980000000
USSPM3(       31 )=  -29.8555930000000
USSPM3(       32 )=  -35.4671955000000
USSPM3(       33 )=  -38.5074240000000
USSPM3(       34 )=  -55.3781350000000
USSPM3(       35 )=  -116.619311000000
USSPM3(       36 )=  0.000000000000000E+000
USSPM3(       37 )=  0.000000000000000E+000
USSPM3(       38 )=  0.000000000000000E+000
USSPM3(       39 )=  0.000000000000000E+000
USSPM3(       40 )=  0.000000000000000E+000
USSPM3(       41 )=  0.000000000000000E+000
USSPM3(       42 )=  0.000000000000000E+000
USSPM3(       43 )=  0.000000000000000E+000
USSPM3(       44 )=  0.000000000000000E+000
USSPM3(       45 )=  0.000000000000000E+000
USSPM3(       46 )=  0.000000000000000E+000
USSPM3(       47 )=  0.000000000000000E+000
USSPM3(       48 )=  -15.8285840000000
USSPM3(       49 )=  -26.1762050000000
USSPM3(       50 )=  -34.5501920000000
USSPM3(       51 )=  -56.4321960000000
USSPM3(       52 )=  -44.9380360000000
USSPM3(       53 )=  -96.4540370000000
USSPM3(       54 )=  0.000000000000000E+000
USSPM3(       55 )=  0.000000000000000E+000
USSPM3(       56 )=  0.000000000000000E+000
USSPM3(       57 )=  0.000000000000000E+000
USSPM3(       58 )=  0.000000000000000E+000
USSPM3(       59 )=  0.000000000000000E+000
USSPM3(       60 )=  0.000000000000000E+000
USSPM3(       61 )=  0.000000000000000E+000
USSPM3(       62 )=  0.000000000000000E+000
USSPM3(       63 )=  0.000000000000000E+000
USSPM3(       64 )=  0.000000000000000E+000
USSPM3(       65 )=  0.000000000000000E+000
USSPM3(       66 )=  0.000000000000000E+000
USSPM3(       67 )=  0.000000000000000E+000
USSPM3(       68 )=  0.000000000000000E+000
USSPM3(       69 )=  0.000000000000000E+000
USSPM3(       70 )=  0.000000000000000E+000
USSPM3(       71 )=  0.000000000000000E+000
USSPM3(       72 )=  0.000000000000000E+000
USSPM3(       73 )=  0.000000000000000E+000
USSPM3(       74 )=  0.000000000000000E+000
USSPM3(       75 )=  0.000000000000000E+000
USSPM3(       76 )=  0.000000000000000E+000
USSPM3(       77 )=  0.000000000000000E+000
USSPM3(       78 )=  0.000000000000000E+000
USSPM3(       79 )=  0.000000000000000E+000
USSPM3(       80 )=  -17.7622290000000
USSPM3(       81 )=  -30.0531700000000
USSPM3(       82 )=  -30.3227560000000
USSPM3(       83 )=  -33.4959380000000
USSPM3(       84 )=  0.000000000000000E+000
USSPM3(       85 )=  0.000000000000000E+000
USSPM3(       86 )=  0.000000000000000E+000
USSPM3(       87 )=  0.000000000000000E+000
USSPM3(       88 )=  0.000000000000000E+000
USSPM3(       89 )=  0.000000000000000E+000
USSPM3(       90 )=  0.000000000000000E+000
USSPM3(       91 )=  0.000000000000000E+000
USSPM3(       92 )=  0.000000000000000E+000
USSPM3(       93 )=  0.000000000000000E+000
USSPM3(       94 )=  0.000000000000000E+000
USSPM3(       95 )=  0.000000000000000E+000
USSPM3(       96 )=  0.000000000000000E+000
USSPM3(       97 )=  0.000000000000000E+000
USSPM3(       98 )=  0.000000000000000E+000
USSPM3(       99 )=  0.000000000000000E+000
USSPM3(       100 )=  0.000000000000000E+000
USSPM3(       101 )=  0.000000000000000E+000
USSPM3(       102 )=  -11.9062760000000
USSPM3(       103 )=  0.000000000000000E+000
USSPM3(       104 )=  0.000000000000000E+000
USSPM3(       105 )=  0.000000000000000E+000
USSPM3(       106 )=  0.000000000000000E+000
USSPM3(       107 )=  0.000000000000000E+000

         MAXIMUM NUMBER OF ATOMIC ORBITALS EXCEEDED
         MAXIMUM ALLOWED = 200
keywords are: PRECISE GEO-OK CHARGE=0 GRAD MMOK ANALYT PM3

Back Off! I just backed up md_0_1.xtc to ./#md_0_1.xtc.11#

Back Off! I just backed up md_0_1.edr to ./#md_0_1.edr.11#
starting mdrun 'Protein in water'
1000000 steps, 1000.0 ps.
counting the number of NH-C=O groups
段错误

请前辈指教，非常感谢！

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