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[求助]
G09在Linux下的ntrex1错误 已有2人参与
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本人接触Gaussian09时间不长， 之前一直在windows上使用， 今天尝试在Linux上使用时出现了如下错误， Gaussian版本：G09 E01 虚拟机：VMware Linux版本：ubuntu 14.04 LTS 输入文件： # opt freq b3lyp/6-31g(d) geom=connectivity 1119-3 1 1 C -3.01323902 -1.27056041 -0.11278525 H -4.07766210 -1.22925058 -0.01180503 C -2.35627505 -0.12026210 -0.30727261 H -2.86097177 0.82158153 -0.36305616 N -0.99758355 -0.39457409 -0.41124538 N -2.31987063 -2.56449511 -0.03614803 C -0.74520212 -2.02077300 -0.25336995 H -0.40943366 -1.87513395 -1.12092938 C -034343591 0.65791955 0.37948088 H 0.71691701 0.51706020 0.35282911 H -0.58644599 1.61562822 -0.03117738 H -0.68463070 0.60717070 1.39235337 C -2.90322345 -3.36963526 1.04660256 H -2.36534311 -4.29028063 1.13602757 H -2.83962463 -2.82850179 1.96748787 C -4.38003498 -3.66690162 0.72682076 H -4.99319944 -2.87615245 1.10582617 H -4.50765804 -3.74052082 -0.33298704 C -4.79066573 -4.99629885 1.38688546 H -5.83718181 -5.16088384 1.23649969 H -4.23654204 -5.79902546 0.94702535 H -4.58358159 -4.95265894 2.43574756 1 2 1.0 3 2.0 6 1.0 2 3 4 1.0 5 1.0 4 5 7 1.0 9 1.0 6 7 2.0 13 1.0 7 8 1.0 8 9 10 1.0 11 1.0 12 1.0 10 11 12 13 14 1.0 15 1.0 16 1.0 14 15 16 17 1.0 18 1.0 19 1.0 17 18 19 20 1.0 21 1.0 22 1.0 20 21 22 输出文件： Entering Gaussian System, Link 0=g09 Input=1119-Pmim+_1.gjf Output=1119-Pmim+_1.log Initial command: /home/vincent/user/g09/l1.exe "/mnt/hgfs/Share/Gau-5413.inp" -scrdir="/mnt/hgfs/Share/" Entering Link 1 = /home/vincent/user/g09/l1.exe PID= 5415. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2015, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevE.01 30-Nov-2015 27-Nov-2016 ****************************************** ntrex1 错误代码应该是这个ntrex1 因为是第一次在Linux上尝试，所以选择了一个比较简单的体系来算 之前在Windows上算是没问题的，所以不太清楚是安装，还是输入文件有问题 希望大家能帮我看看 |
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2楼2016-11-28 01:09:20
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多谢回复，我电脑上的gjf文件没这个错误，可能是编辑帖子的时候出错了。 所以问题应该不是那个小数点造成的。 昨天又折腾了一下，终端里输出的变成这样了。 还麻烦帮我看一下是怎么回事。 多谢！ vincent@ubuntu:/mnt/hgfs/Share$ g09 1127-C2H2_2L.gjf & [1] 7414 vincent@ubuntu:/mnt/hgfs/Share$ ntrex1: Input/output error Error: segmentation violation rax 0000000000000000, rbx 00007ffffffdfe00, rcx ffffffffffffffff rdx 0000000000001cf8, rsp 00007ffffffdfd18, rbp 00007ffffffdfe10 rsi 000000000000000b, rdi 0000000000001cf8, r8 00002aaaaaae8340 r9 0000000000000000, r10 00007ffffffdfae0, r11 0000000000000206 r12 0000000000000004, r13 0000000000759cd0, r14 0000000000000001 r15 0000000000010000 /lib/x86_64-linux-gnu/libpthread.so.0(+0x10340) [0x2aaaaace0340] /lib/x86_64-linux-gnu/libc.so.6(kill+0x7) [0x2aaaab22b267] /home/vincent/g09/l1.exe() [0x49bfda] /home/vincent/g09/l1.exe() [0x4b4ade] /home/vincent/g09/l1.exe() [0x4b5b1f] /home/vincent/g09/l1.exe() [0x4adbab] /home/vincent/g09/l1.exe() [0x4b3343] /home/vincent/g09/l1.exe() [0x41de60] /home/vincent/g09/l1.exe() [0x4059ee] /home/vincent/g09/l1.exe() [0x403a3c] /home/vincent/g09/l1.exe() [0x40365c] /home/vincent/g09/l1.exe() [0x4035dd] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf5) [0x2aaaab215ec5] /home/vincent/g09/l1.exe() [0x4034d9] Aborted (core dumped) |
3楼2016-11-28 11:43:46
4楼2020-10-05 16:00:05
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