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[求助]
GROMACS+mopac mdrun时候出错
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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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