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chengjie_l超级版主
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[求助]
求助高斯计算出错error：segmentation violation
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脚本文件 #!/bin/csh #PBS -N yqfeng-07271545 #PBS -l nodes=1:ppn=24 #PBS -q yqfeng_queue #PBS -j oe set INPUT_F=1d1.gjf set OUTPUT_F=1d1.log set nprocs=`cat $PBS_NODEFILE | wc -l` cd $PBS_O_WORKDIR source /public/home/yqfeng/software/g09/bsd/g09.profile g09 < $INPUT_F >& $OUTPUT_F log最后几行 Error: segmentation violation rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff rdx 00000000000011fd, rsp 00007fff0a434cc8, rbp 00007fff0a4352a0 rsi 000000000000000b, rdi 00000000000011fd, r8 00002b76a0d436e0 r9 0000000000000000, r10 0000000000000000, r11 0000000000000202 r12 0000000000000000, r13 0000000000000000, r14 00007fff0a4352e8 r15 00002b76b9ce0f28 --- traceback not available 输入文件 %chk=1d1.chk %mem=46GB %nproc=24 # opt b3lyp/6-31g(d,p) scrf=(cpcm,solvent=ethanol,pcm) 1d1 0 1 C C 1 1.36794894 C 2 1.44227616 1 107.09359687 N 3 1.39054153 2 109.99215302 1 -3.39813017 0 C 4 1.39330968 3 105.62170575 2 5.01822579 0 C 5 4.70357957 4 93.20898403 3 172.05012622 0 C 6 1.36494076 5 42.34712786 4 -167.10652130 0 C 7 1.44519326 6 107.34581717 5 6.02003197 0 N 8 1.40840061 7 109.32760565 6 3.05322545 0 C 9 1.38052624 8 105.57236487 7 -5.66079442 0 C 8 1.38975760 7 124.74289286 6 -168.19434752 0 C 10 4.80826031 9 93.98410651 8 -173.77234051 0 C 12 1.53956355 10 44.67151742 9 148.25806596 0 C 13 1.52274769 12 102.94438678 10 -6.13053616 0 N 14 1.38518383 13 110.30337851 12 -17.64500504 0 C 15 1.38052428 14 108.55098229 13 19.36113526 0 C 14 1.37420777 13 123.74562123 12 156.47145926 0 C 3 3.80830369 2 141.98457423 1 160.71120805 0 C 18 1.36263895 3 124.38219483 2 -173.49959722 0 C 19 1.44874766 18 107.17449078 3 2.27029965 0 N 20 1.38074354 19 110.21509782 18 3.65716079 0 C 21 1.41047501 20 105.64273645 19 -4.72693266 0 C 22 1.38862005 21 125.82146859 20 -169.79943694 0 C 16 1.38080676 15 125.59768223 14 162.12392296 0 C 11 1.49666074 8 118.33690469 7 -5.82476670 0 C 23 1.49673466 22 118.53285910 21 176.51063071 0 C 24 1.49759680 16 120.26874498 15 -166.07010006 0 C 17 1.50218607 14 119.43755263 13 -6.21130733 0 C 26 1.40270274 23 120.82161788 22 66.53439852 0 C 29 1.39469121 26 120.50611224 23 179.72221819 0 C 30 1.40188362 29 120.96807625 26 -0.09338031 0 C 31 1.40152383 30 118.31660050 29 -0.22893308 0 C 32 1.39497305 31 120.98000122 30 0.27453468 0 C 27 1.40952255 24 118.35933212 16 119.48505795 0 C 34 1.38888344 27 120.55665812 24 179.09359839 0 C 35 1.39969371 34 119.96776221 27 0.08794894 0 C 36 1.39780427 35 120.04902151 34 0.18259018 0 C 37 1.39379896 36 120.07027784 35 -0.35224831 0 C 28 1.40075175 17 121.93528163 14 105.64855739 0 C 39 1.39571383 28 120.45940287 17 178.30707446 0 C 40 1.40126487 39 121.08913140 28 0.18011790 0 C 41 1.40151776 40 118.29285536 39 -0.50541659 0 C 42 1.39482052 41 120.82809904 40 0.18370959 0 C 25 1.40361262 11 120.59140318 8 -67.03396539 0 C 44 1.39378289 25 120.51897975 11 179.94123582 0 C 45 1.40288183 44 120.95440908 25 0.16302787 0 C 46 1.40044792 45 118.31728787 44 -0.13593945 0 C 47 1.39594198 46 120.99805628 45 0.05837549 0 O 12 1.51362357 10 128.75474855 9 76.74856837 0 N 49 1.46925469 12 107.82991939 10 32.53944873 0 C 50 1.28667299 49 108.57214738 12 7.92584948 0 C 51 1.48021033 50 119.98917355 49 178.16295441 0 C 52 1.40421691 51 122.04108604 50 79.95632051 0 C 53 1.39455758 52 121.59665117 51 -179.97135538 0 C 54 1.39422798 53 119.53505080 52 0.59309703 0 C 55 1.39425664 54 120.32237003 53 -0.01503249 0 C 56 1.39192019 55 119.22549789 54 -0.24193103 0 Cl 57 1.75649035 56 118.60347752 55 179.78132287 0 Cl 53 1.75490852 52 120.20980064 51 -0.22216896 0 Zn 9 1.95086507 8 126.73346156 7 179.21023689 0 C 31 1.51847374 30 120.77168480 29 178.70274676 0 C 46 1.51849869 45 120.52040080 44 179.18496036 0 C 41 1.51827183 40 120.84288527 39 178.33728664 0 C 36 1.47542962 35 117.54268421 34 179.99051405 0 O 64 1.22976739 36 125.88413766 35 0.03251920 0 O 64 1.38338369 36 111.83934744 35 -179.95600598 0 H 1 1.07580355 2 127.93206078 3 -176.34790120 0 H 2 1.07576439 1 127.97338296 5 176.66379528 0 H 6 1.07559262 5 168.67300988 4 157.57949590 0 H 7 1.07585733 6 127.94839045 5 -171.39668378 0 H 12 1.08751209 10 123.78840482 9 -116.23068104 0 H 13 1.08964062 12 116.94150687 10 119.39712457 0 H 18 1.07573905 3 107.52929839 2 11.43745957 0 H 19 1.07526477 18 127.94150963 3 -173.96879810 0 H 29 1.08372267 26 119.20574994 23 0.45766425 0 H 30 1.08505448 29 119.59488782 26 -179.51088069 0 H 32 1.08495066 31 119.42453378 30 -179.93971059 0 H 33 1.08375255 32 120.25114533 31 179.66323669 0 H 34 1.08338156 27 119.08491475 24 -1.10763511 0 H 35 1.08314499 34 121.60053229 27 179.73286871 0 H 37 1.08134843 36 119.18147097 35 179.98136996 0 H 38 1.08052997 37 120.50248457 36 178.45739200 0 H 39 1.08308546 28 119.39211144 17 -1.91505164 0 H 40 1.08497815 39 119.46673366 28 179.92249859 0 H 42 1.08501048 41 119.48588438 40 -179.15297541 0 H 43 1.08452859 42 120.11136874 41 -178.62172474 0 H 44 1.08374476 25 119.17356764 11 -0.52199024 0 H 45 1.08520229 44 119.59877741 25 179.78064886 0 H 47 1.08486977 46 119.40231397 45 -179.54389529 0 H 48 1.08375339 47 120.24340315 46 -179.44798778 0 H 54 1.08160798 53 119.43491855 52 -179.90086766 0 H 55 1.08307463 54 119.80246923 53 179.60336149 0 H 56 1.08148471 55 121.16882158 54 179.51495625 0 H 61 1.09493037 31 110.99099208 30 33.39665992 0 H 61 1.09463841 31 110.99720245 30 154.02067382 0 H 61 1.09780700 31 110.52731362 30 -86.27886983 0 H 62 1.09597647 46 110.94962038 45 50.02195807 0 H 62 1.09420440 46 110.94539328 45 170.42896072 0 H 62 1.09725387 46 110.65491149 45 -69.63817378 0 H 63 1.09488014 41 111.04369467 40 31.80835492 0 H 63 1.09468090 41 111.01269831 40 152.45152037 0 H 63 1.09777537 41 110.45953986 40 -87.89292386 0 H 66 0.99575906 64 108.03362604 36 -179.92433752 0 |
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2楼2012-08-03 19:58:26
