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标题: 求助-Multiwfn分析LBO出错 [打印本页]

作者
Author: Thee 时间: 2021-2-19 17:05
标题: 求助-Multiwfn分析LBO出错
老师，您好，我在用Multiwfn分析一个物质时出错，但是其他物质是可以正常分析的。    ================ Bond order analysis ===============
-1 Define fragment 1 and 2 for options 1,3,4,7,8,10 (to be defined)
0 Return
1 Mayer bond order analysis
2 Multicenter bond order analysis (up to 12 centers)
-2 Multicenter bond order analysis in NAO basis (up to 12 centers)
3 Wiberg bond order analysis in Lowdin orthogonalized basis
4 Mulliken bond order analysis
5 Decompose Mulliken bond order between two atoms to orbital contributions
6 Orbital occupancy-perturbed Mayer bond order
7 Fuzzy bond order analysis (FBO)
8 Laplacian bond order (LBO)
9 Decompose Wiberg bond order in NAO basis as atomic orbital pair contribution
10 Intrinsic bond strength index (IBSI)
11 AV1245 index (approximate multicenter bond order for large rings) and AVmin

7
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
Multiwfn          0000000001EBBEE3  Unknown             Unknown  Unknown
libpthread-2.17.s  00007FCA43221630  Unknown             Unknown  Unknown
Multiwfn          0000000000A83A42  Unknown             Unknown  Unknown
Multiwfn          00000000008832F2  Unknown             Unknown  Unknown
Multiwfn          00000000007CC50E  Unknown             Unknown  Unknown
Multiwfn          0000000000430922  Unknown             Unknown  Unknown
libc-2.17.so    00007FCA42E66555  __libc_start_main    Unknown  Unknown
Multiwfn          0000000000430829  Unknown             Unknown  Unknown
请问是什么原因？

作者
Author: snljty 时间: 2021-2-19 17:17
本帖最后由 snljty 于 2021-2-19 17:51 编辑

为什么要上传gjf...压缩一下fch发上来吧

作者
Author: sobereva 时间: 2021-2-19 17:32
确保已经根据Multiwfn手册2.1.2节对系统进行了配置

作者
Author: Thee 时间: 2021-2-21 14:23
所有配置均正确，已用Multiwfn分析了大量物质，唯独这一个物质出现错误。网盘中是.fchk，
链接：https://pan.baidu.com/s/1Vh87qINcdSQlqJY4Exv3qA
提取码：w4o9
复制这段内容后打开百度网盘手机App，操作更方便哦

作者
Author: sobereva 时间: 2021-2-21 17:47
我这里用windows 7和CentOS 7都没有出现任何问题，结果如下

The bond orders >=  0.050000
# 1: 1(O ) 13(C ):  0.235111
# 2: 1(O ) 21(C ):  0.509574
# 3: 2(O ) 14(C ):  0.239464
# 4: 2(O ) 22(C ):  0.493877
# 5: 3(O ) 21(C ):  1.138011
# 6: 4(O ) 22(C ):  1.123988
# 7: 5(C ) 7(C ):  0.881881
# 8: 5(C ) 9(C ):  0.890779
# 9: 5(C ) 13(C ):  0.983375
# 10: 5(C ) 52(H ):  0.772165
# 11: 6(C ) 8(C ):  0.878177
# 12: 6(C ) 10(C ):  0.874439
# 13: 6(C ) 14(C ):  0.986489
# 14: 6(C ) 35(H ):  0.778665
# 15: 7(C ) 11(C ):  0.922604
# 16: 7(C ) 58(H ):  0.788748
# 17: 7(C ) 59(H ):  0.790027
# 18: 8(C ) 12(C ):  0.922531
# 19: 8(C ) 36(H ):  0.788277
# 20: 8(C ) 37(H ):  0.784391
# 21: 9(C ) 17(C ):  0.931345
# 22: 9(C ) 53(H ):  0.796729
# 23: 9(C ) 54(H ):  0.792779
# 24: 10(C ) 18(C ):  0.932129
# 25: 10(C ) 38(H ):  0.787282
# 26: 10(C ) 39(H ):  0.800273
# 27: 11(C ) 15(C ):  0.925250
# 28: 11(C ) 60(H ):  0.792566
# 29: 11(C ) 61(H ):  0.785061
# 30: 12(C ) 16(C ):  0.932778
# 31: 12(C ) 48(H ):  0.793138
# 32: 12(C ) 49(H ):  0.790772
# 33: 13(C ) 50(H ):  0.827354
# 34: 13(C ) 51(H ):  0.822133
# 35: 14(C ) 33(H ):  0.826901
# 36: 14(C ) 34(H ):  0.821860
# 37: 15(C ) 19(C ):  0.946898
# 38: 15(C ) 62(H ):  0.792111
# 39: 15(C ) 63(H ):  0.791696
# 40: 16(C ) 20(C ):  0.946262
# 41: 16(C ) 46(H ):  0.793136
# 42: 16(C ) 47(H ):  0.795256
# 43: 17(C ) 55(H ):  0.796389
# 44: 17(C ) 56(H ):  0.799940
# 45: 17(C ) 57(H ):  0.811475
# 46: 18(C ) 40(H ):  0.799951
# 47: 18(C ) 41(H ):  0.806366
# 48: 18(C ) 42(H ):  0.802205
# 49: 19(C ) 64(H ):  0.799892
# 50: 19(C ) 65(H ):  0.799018
# 51: 19(C ) 66(H ):  0.804731
# 52: 20(C ) 43(H ):  0.800538
# 53: 20(C ) 44(H ):  0.802318
# 54: 20(C ) 45(H ):  0.799082
# 55: 21(C ) 23(C ):  1.061353
# 56: 22(C ) 24(C ):  1.079291
# 57: 23(C ) 24(C ):  1.326497
# 58: 23(C ) 25(C ):  1.406255
# 59: 24(C ) 26(C ):  1.391357
# 60: 25(C ) 27(C ):  1.458977
# 61: 25(C ) 29(H ):  0.836218
# 62: 26(C ) 28(C ):  1.461303
# 63: 26(C ) 30(H ):  0.840672
# 64: 27(C ) 28(C ):  1.460202
# 65: 27(C ) 31(H ):  0.839210
# 66: 28(C ) 32(H ):  0.834719

一般出现segmentation fault occurred都是因为没按照手册2.1.2节设置ulimit，导致算稍大的体系可分配的内存不够所致

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