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[求助]
linux投入计算直接死掉，求帮助 已有2人参与
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%chk=five.chk %mem=1000MB %nprocshared=3 Will use up to 3 processors via shared memory. %rwf=loc1,2048mb,loc2,2048mb,loc3,2048mb,loc4,2048mb,loc5,2048mb,loc6,2048mb,loc Bad file opened by FileIO: Unit=1 LstWrd=2371883520 LenFil=1585449984 NIntWP=1. FileIO: IOper= 9 IFilNo(1)= 1 Len= 0 IPos= 0 Q= 5935696 Error termination in NtrErr: NtrErr Called from FileIO.【这是输出文件的尾部字眼】 在window系统上运行可以，但是一投入linux系统就直接死掉，求大家帮忙，按照网上百度大神的指点已经将scr文件进行了删减腾出了足够的空间，运行过后还是出问题，而且我将之前在这台电脑上运行成功的gjf文件，重新输入计算还是出现同样的问题，我最后运行了一个最简单的pm3优化，输入和输出文件如下，求大家帮忙 【输入文件】： %chk=five.chk %mem=1000MB %nprocshared=3 %rwf=loc1,2048mb,loc2,2048mb,loc3,2048mb,loc4,2048mb,loc5,2048mb,loc6,2048mb,loc # opt pm3 geom=connectivity bcd-d 0 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 C 2 B4 1 A3 3 D2 C 5 B5 2 A4 1 D3 C 6 B6 5 A5 2 D4 C 7 B7 6 A6 5 D5 C 8 B8 7 A7 6 D6 C 9 B9 8 A8 7 D7 C 8 B10 7 A9 6 D8 C 1 B11 3 A10 2 D9 C 11 B12 8 A11 7 D10 C 13 B13 11 A12 8 D11 C 14 B14 13 A13 11 D12 C 15 B15 14 A14 13 D13 C 16 B16 15 A15 14 D14 C 15 B17 14 A16 13 D15 C 18 B18 15 A17 14 D16 C 19 B19 18 A18 15 D17 C 20 B20 19 A19 18 D18 C 21 B21 20 A20 19 D19 C 12 B22 1 A21 3 D20 C 22 B23 21 A22 20 D21 C 21 B24 20 A23 19 D22 C 25 B25 21 A24 20 D23 C 26 B26 25 A25 21 D24 C 27 B27 26 A26 25 D25 C 28 B28 27 A27 26 D26 C 29 B29 28 A28 27 D27 C 28 B30 27 A29 26 D28 C 31 B31 28 A30 27 D29 C 32 B32 31 A31 28 D30 C 23 B33 12 A32 1 D31 C 33 B34 32 A33 31 D32 C 35 B35 33 A34 32 D33 C 36 B36 35 A35 33 D34 C 34 B37 23 A36 12 D35 C 38 B38 34 A37 23 D36 C 3 B39 2 A38 1 D37 C 40 B40 3 A39 2 D38 C 41 B41 40 A40 3 D39 H 1 B42 12 A41 23 D40 H 42 B43 41 A42 40 D41 H 2 B44 1 A43 12 D42 H 3 B45 2 A44 1 D43 H 4 B46 3 A45 2 D44 H 4 B47 3 A46 2 D45 H 5 B48 2 A47 1 D46 H 6 B49 5 A48 2 D47 H 7 B50 6 A49 5 D48 H 8 B51 7 A50 6 D49 H 9 B52 8 A51 7 D50 H 12 B53 1 A52 38 D51 H 10 B54 9 A53 8 D52 H 10 B55 9 A54 8 D53 H 11 B56 8 A55 7 D54 H 13 B57 11 A56 8 D55 H 14 B58 13 A57 11 D56 H 15 B59 14 A58 13 D57 H 16 B60 15 A59 14 D58 H 17 B61 16 A60 15 D59 H 17 B62 16 A61 15 D60 H 18 B63 15 A62 14 D61 H 23 B64 12 A63 1 D62 H 19 B65 18 A64 15 D63 H 20 B66 19 A65 18 D64 H 21 B67 20 A66 19 D65 H 22 B68 21 A67 20 D66 H 24 B69 22 A68 21 D67 H 24 B70 22 A69 21 D68 H 25 B71 21 A70 20 D69 H 26 B72 25 A71 21 D70 H 27 B73 26 A72 25 D71 H 28 B74 27 A73 26 D72 H 34 B75 23 A74 12 D73 H 29 B76 28 A75 27 D74 H 30 B77 29 A76 28 D75 H 30 B78 29 A77 28 D76 H 31 B79 28 A78 27 D77 H 32 B80 31 A79 28 D78 H 33 B81 32 A80 31 D79 H 35 B82 33 A81 32 D80 H 36 B83 35 A82 33 D81 H 37 B84 36 A83 35 D82 H 37 B85 36 A84 35 D83 H 38 B86 34 A85 23 D84 H 39 B87 38 A86 34 D85 H 39 B88 38 A87 34 D86 H 40 B89 3 A88 2 D87 H 41 B90 40 A89 3 D88 O 39 B91 38 A90 34 D89 O 40 B92 3 A91 2 D90 O 4 B93 3 A92 2 D91 O 6 B94 5 A93 2 D92 O 7 B95 6 A94 5 D93 O 11 B96 8 A95 7 D94 O 5 B97 2 A96 1 D95 O 10 B98 9 A97 8 D96 O 13 B99 11 A98 8 D97 O 14 B100 13 A99 11 D98 O 18 B101 15 A100 14 D99 O 11 B102 8 A101 7 D100 O 17 B103 16 A102 15 D101 O 19 B104 18 A103 15 D102 O 20 B105 19 A104 18 D103 O 25 B106 21 A105 20 D104 O 18 B107 15 A106 14 D105 O 24 B108 22 A107 21 D106 O 26 B109 25 A108 21 D107 O 27 B110 26 A109 25 D108 O 12 B111 1 A110 38 D109 O 31 B112 28 A111 27 D110 O 25 B113 21 A112 20 D111 O 30 B114 29 A113 28 D112 O 32 B115 31 A114 28 D113 O 33 B116 32 A115 31 D114 O 1 B117 12 A116 112 D115 O 31 B118 28 A117 27 D116 O 37 B119 36 A118 35 D117 O 23 B120 12 A119 1 D118 O 40 B121 3 A120 2 D119 O 1 B122 118 A121 35 D120 O 41 B123 40 A122 3 D121 O 42 B124 41 A123 40 D122 O 5 B125 2 A124 1 D123 H 94 B126 4 A125 3 D124 H 95 B127 6 A126 5 D125 H 96 B128 7 A127 6 D126 H 99 B129 10 A128 9 D127 H 100 B130 13 A129 11 D128 H 101 B131 14 A130 13 D129 H 104 B132 17 A131 16 D130 H 105 B133 19 A132 18 D131 H 106 B134 20 A133 19 D132 H 109 B135 24 A134 22 D133 H 110 B136 26 A135 25 D134 H 111 B137 27 A136 26 D135 H 112 B138 12 A137 1 D136 H 115 B139 30 A138 29 D137 H 116 B140 32 A139 31 D138 H 117 B141 33 A140 32 D139 H 120 B142 37 A141 36 D140 H 121 B143 23 A142 12 D141 H 124 B144 41 A143 40 D142 H 125 B145 42 A144 41 D143 H 92 B146 39 A145 38 D144 C 30 B147 29 A146 28 D145 C 148 B148 30 A147 29 D146 C 148 B149 30 A148 29 D147 C 148 B150 30 A149 29 D148 C 150 B151 148 A150 30 D149 C 152 B152 150 A151 148 D150 C 149 B153 148 A152 30 D151 C 151 B154 148 A153 30 D152 C 151 B155 148 A154 30 D153 C 156 B156 151 A155 148 D154 C 155 B157 151 A156 148 D155 C 157 B158 156 A157 151 D156 C 159 B159 157 A158 156 D157 F 160 B160 159 A159 157 D158 H 157 B161 156 A160 151 D159 H 151 B162 148 A161 30 D160 H 155 B163 151 A162 148 D161 H 159 B164 157 A163 156 D162 H 158 B165 155 A164 151 D163 H 149 B166 148 A165 30 D164 H 154 B167 149 A166 148 D165 H 153 B168 152 A167 150 D166 H 152 B169 150 A168 148 D167 H 150 B170 148 A169 30 D168 N 151 B171 148 A170 30 D169 B1 7.49761610 B2 1.54674565 B3 1.55307617 B4 2.39621545 B5 1.55243809 B6 1.54862763 B7 1.55671418 B8 1.55215976 B9 1.54725532 B10 2.41876601 B11 1.55425952 B12 1.55991223 B13 1.54965156 B14 1.55598723 B15 1.55037717 B16 1.54852350 B17 2.40333453 B18 1.55683560 B19 1.54896827 B20 1.55770012 B21 1.55702369 B22 1.55149209 B23 1.54500938 B24 2.42812368 B25 1.56131550 B26 1.55145011 B27 1.55330914 B28 1.55072877 B29 1.55347701 B30 2.40182056 B31 1.55287791 B32 1.55055786 B33 1.55378473 B34 1.55628876 B35 1.55274759 B36 1.55721664 B37 1.55473938 B38 1.55161983 B39 2.40995453 B40 1.56139707 B41 1.55133746 B42 1.11705869 B43 1.11836789 B44 1.12126321 B45 1.11851751 B46 1.10651990 B47 1.10841736 B48 1.11779183 B49 1.11853385 B50 1.11907611 B51 1.11999335 B52 1.11881895 B53 1.11578652 B54 1.10846882 B55 1.10526856 B56 1.11593691 B57 1.11892437 B58 1.11884991 B59 1.12060256 B60 1.11849965 B61 1.10563908 B62 1.10852658 B63 1.11696416 B64 1.11875544 B65 1.11898984 B66 1.11758282 B67 1.11916515 B68 1.12007657 B69 1.10879158 B70 1.10875984 B71 1.11525616 B72 1.11562902 B73 1.11924524 B74 1.12089787 B75 1.11980334 B76 1.11824474 B77 1.10615510 B78 1.10769960 B79 1.11771852 B80 1.11589489 B81 1.11884739 B82 1.11996953 B83 1.11873878 B84 1.10730523 B85 1.10747830 B86 1.11905087 B87 1.10836450 B88 1.10586919 B89 1.11589660 B90 1.11516470 B91 1.39719143 B92 1.40471878 B93 1.39608105 B94 1.41421937 B95 1.41183694 B96 1.41146667 B97 1.40652518 B98 1.39979089 B99 1.41331928 B100 1.41199214 B101 1.41014645 B102 1.40065059 B103 1.39854086 B104 1.41331169 B105 1.41223392 B106 1.41390324 B107 1.40191642 B108 1.40744823 B109 1.40117993 B110 1.41631514 B111 1.40304200 B112 1.41380622 B113 1.39813592 B114 1.39526293 B115 1.40383605 B116 1.41677572 B117 1.41178802 B118 1.40374256 B119 1.39367921 B120 1.41606990 B121 1.41218402 B122 1.40533311 B123 1.39850347 B124 1.40897632 B125 1.40934029 B126 0.96063313 B127 0.94854647 B128 0.95832094 B129 0.94915320 B130 0.94938394 B131 0.95788748 B132 0.94976438 B133 0.94950917 B134 0.95219373 B135 0.94733405 B136 0.96134150 B137 0.94929681 B138 0.96023638 B139 0.96050019 B140 0.96019826 B141 0.94937534 B142 0.96069222 B143 0.94892200 B144 0.95958035 B145 0.95823481 B146 0.96148337 B147 4.61900976 B148 1.40055239 B149 1.39739849 B150 1.46471658 B151 1.39116000 B152 1.38999359 B153 1.38824374 B154 4.79413527 B155 2.38592554 B156 1.40107669 B157 1.38847235 B158 1.38678638 B159 1.40107917 B160 1.34313839 B161 1.10142743 B162 1.10890654 B163 1.09567629 B164 1.09539056 B165 1.09699361 B166 1.09626467 B167 1.09490099 B168 1.09488224 B169 1.09507767 B170 1.09680870 B171 1.29650613 A1 49.12009053 A2 114.80708827 A3 147.15584175 A4 129.65707707 A5 110.21825237 A6 109.65162386 A7 112.00654403 A8 112.16784007 A9 121.91185565 A10 77.96452368 A11 121.37088775 A12 110.53807939 A13 108.69805437 A14 110.03356042 A15 114.08894951 A16 114.97618047 A17 128.21483037 A18 110.35923869 A19 110.89455930 A20 111.48042704 A21 109.82844648 A22 110.65566075 A23 121.43830739 A24 119.37472701 A25 110.66090247 A26 108.96084624 A27 109.20421441 A28 115.40375558 A29 118.84373658 A30 126.70479028 A31 109.55953700 A32 109.29423431 A33 109.38316701 A34 110.57375655 A35 115.60349026 A36 111.33707122 A37 111.88096692 A38 90.59183416 A39 93.25138592 A40 109.79825155 A41 112.07879169 A42 110.44638667 A43 133.20087799 A44 109.29954044 A45 111.51716584 A46 108.57078518 A47 81.18853767 A48 108.72852660 A49 110.14563740 A50 110.05687370 A51 109.86070941 A52 109.42032055 A53 110.09331783 A54 110.14246113 A55 82.69394067 A56 108.14438618 A57 110.29454937 A58 109.73309118 A59 109.28817348 A60 110.59951008 A61 109.00391743 A62 81.25415095 A63 110.49696823 A64 108.24805746 A65 110.85935830 A66 110.29183070 A67 109.86238923 A68 109.80343842 A69 111.45305271 A70 83.42719286 A71 108.99509947 A72 110.55241519 A73 110.50083287 A74 110.05873790 A75 109.13572307 A76 111.31657961 A77 108.62877658 A78 81.33012894 A79 109.51422129 A80 110.52265868 A81 110.51185739 A82 108.94359469 A83 111.45602215 A84 108.74979324 A85 109.69471203 A86 110.96801562 A87 111.42431088 A88 134.99147981 A89 109.36681752 A90 112.24936638 A91 32.38967317 A92 115.47297807 A93 106.16548276 A94 106.33445351 A95 31.83592409 A96 109.77714022 A97 114.15497780 A98 107.26113773 A99 106.55800035 A100 32.43480726 A101 118.58769765 A102 114.46617088 A103 107.61697292 A104 111.14513405 A105 31.37706413 A106 113.47303718 A107 107.27386413 A108 112.51117621 A109 111.87670545 A110 113.12724731 A111 32.31864519 A112 118.84163252 A113 115.23566048 A114 113.22049793 A115 111.83939543 A116 110.37539351 A117 111.94077246 A118 115.51005843 A119 111.59023196 A120 88.62760139 A121 102.86538742 A122 111.15800957 A123 107.49413845 A124 32.65583266 A125 107.65304118 A126 107.11377035 A127 107.56955295 A128 107.59225781 A129 106.62154780 A130 107.10503419 A131 107.04107744 A132 107.97728253 A133 108.02520450 A134 106.65793535 A135 108.71104194 A136 107.01316403 A137 109.21994394 A138 107.61451214 A139 109.35413888 A140 106.93279508 A141 108.17076006 A142 106.92137657 A143 108.92213409 A144 107.06020631 A145 108.47510923 A146 90.09254183 A147 70.31335536 A148 112.58399571 A149 86.43476309 A150 120.00282792 A151 120.32048887 A152 120.23089403 A153 148.95136959 A154 151.93339137 A155 95.53994834 A156 27.26926275 A157 120.32874360 A158 118.90476512 A159 119.30317647 A160 119.37939298 A161 117.27220209 A162 147.74377895 A163 120.62607917 A164 119.78179139 A165 120.02873572 A166 119.92721674 A167 120.10419162 A168 119.72555236 A169 120.20956105 A170 121.29998656 D1 175.41585074 D2 93.67824871 D3 58.25320559 D4 -93.13395724 D5 -52.66753244 D6 50.60858927 D7 -166.76476066 D8 -163.58016847 D9 -14.94557764 D10 15.64811320 D11 -97.60110504 D12 -53.25553194 D13 55.40381010 D14 -174.62961363 D15 -154.81286562 D16 -17.31419101 D17 -94.21606621 D18 -50.72206391 D19 48.51781889 D20 9.95292925 D21 -165.93361895 D22 -165.99392497 D23 17.44967495 D24 -100.48379800 D25 -51.45544447 D26 57.27003656 D27 -177.95577096 D28 -153.77833260 D29 -7.86644552 D30 -94.88161461 D31 -52.79003395 D32 -53.12250450 D33 54.83165251 D34 -172.36833482 D35 53.04219140 D36 -169.49536483 D37 -39.96466447 D38 3.87431814 D39 25.53714895 D40 170.25478082 D41 68.36064641 D42 83.81169483 D43 54.26347114 D44 140.12833814 D45 -101.35910837 D46 169.98519379 D47 146.03072390 D48 69.03155643 D49 -72.30470381 D50 72.60991865 D51 -93.07251679 D52 -178.46581991 D53 -59.29183217 D54 126.79143670 D55 142.08893104 D56 67.90729183 D57 -67.11510117 D58 64.91351558 D59 162.70645492 D60 -78.55066468 D61 94.04000510 D62 69.08954475 D63 145.06162289 D64 72.54024761 D65 -74.14855520 D66 72.21965723 D67 -39.46828626 D68 79.55115682 D69 128.54995739 D70 138.16941630 D71 70.10624696 D72 -65.08417310 D73 -69.81133927 D74 60.72626836 D75 136.70460587 D76 -104.91815295 D77 103.34152650 D78 144.33934627 D79 68.72285830 D80 -68.24112213 D81 65.65597255 D82 121.94335466 D83 -119.75887609 D84 68.71292502 D85 34.75083039 D86 154.75124715 D87 -121.70134316 D88 -95.55596083 D89 -90.24666475 D90 -131.51104015 D91 22.72971546 D92 29.90045264 D93 -173.90757866 D94 -65.68198952 D95 -89.86689397 D96 56.33939386 D97 25.45042629 D98 -173.63302812 D99 -83.62355228 D100 -132.31450906 D101 46.48635285 D102 30.60612472 D103 -175.08291500 D104 -65.79632143 D105 -165.75045736 D106 -158.81403341 D107 25.36397061 D108 -169.17387384 D109 152.94696347 D110 -75.95116621 D111 -130.07825505 D112 19.51067565 D113 30.05937562 D114 -170.77676672 D115 63.66800953 D116 -155.82715341 D117 5.06210420 D118 -170.06461616 D119 114.81060532 D120 112.48766082 D121 152.34576294 D122 -172.36258364 D123 -5.10705911 D124 -73.60158425 D125 -168.30472856 D126 162.86393499 D127 65.69345505 D128 -176.77514836 D129 176.70252684 D130 -83.19805241 D131 -148.39170281 D132 55.07167508 D133 -174.47736998 D134 -54.18426630 D135 -49.87720825 D136 -33.99343461 D137 -78.29714327 D138 -31.18569490 D139 -49.30688871 D140 -73.29938724 D141 -52.99971351 D142 -55.01600817 D143 178.01085926 D144 66.42796308 D145 -125.85749632 D146 -24.00721812 D147 90.60681951 D148 -145.62464384 D149 -79.38432578 D150 0.00000000 D151 105.45063432 D152 -114.39059034 D153 -114.32868671 D154 179.88110424 D155 -0.01561113 D156 179.95955145 D157 -0.01354800 D158 -179.99047258 D159 -0.05049902 D160 65.64712949 D161 -0.10334194 D162 -179.99294004 D163 -179.93077710 D164 -74.55327339 D165 -179.99519104 D166 180.00000000 D167 -180.00000000 D168 100.61550743 D169 -114.33022014 1 12 1.0 43 1.0 118 1.0 123 1.0 2 3 1.0 42 1.0 45 1.0 126 1.0 3 4 1.0 46 1.0 93 1.0 4 47 1.0 48 1.0 94 1.0 5 6 1.0 49 1.0 98 1.0 126 1.0 6 7 1.0 50 1.0 95 1.0 7 8 1.0 51 1.0 96 1.0 8 9 1.0 52 1.0 97 1.0 9 10 1.0 53 1.0 98 1.0 10 55 1.0 56 1.0 99 1.0 11 13 1.0 57 1.0 97 1.0 103 1.0 12 23 1.0 54 1.0 112 1.0 13 14 1.0 58 1.0 100 1.0 14 15 1.0 59 1.0 101 1.0 15 16 1.0 60 1.0 102 1.0 16 17 1.0 61 1.0 103 1.0 17 62 1.0 63 1.0 104 1.0 18 19 1.0 64 1.0 102 1.0 108 1.0 19 20 1.0 66 1.0 105 1.0 20 21 1.0 67 1.0 106 1.0 21 22 1.0 68 1.0 107 1.0 22 24 1.0 69 1.0 108 1.0 23 34 1.0 65 1.0 121 1.0 24 70 1.0 71 1.0 109 1.0 25 26 1.0 72 1.0 107 1.0 114 1.0 26 27 1.0 73 1.0 110 1.0 27 28 1.0 74 1.0 111 1.0 28 29 1.0 75 1.0 113 1.0 29 30 1.0 77 1.0 114 1.0 30 78 1.0 79 1.0 115 1.0 31 32 1.0 80 1.0 113 1.0 119 1.0 32 33 1.0 81 1.0 116 1.0 33 35 1.0 82 1.0 117 1.0 34 38 1.0 76 1.0 122 1.0 35 36 1.0 83 1.0 118 1.0 36 37 1.0 84 1.0 119 1.0 37 85 1.0 86 1.0 120 1.0 38 39 1.0 87 1.0 123 1.0 39 88 1.0 89 1.0 92 1.0 40 41 1.0 90 1.0 93 1.0 122 1.0 41 42 1.0 91 1.0 124 1.0 42 44 1.0 125 1.0 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 147 1.0 93 94 127 1.0 95 128 1.0 96 129 1.0 97 98 99 130 1.0 100 131 1.0 101 132 1.0 102 103 104 133 1.0 105 134 1.0 106 135 1.0 107 108 109 136 1.0 110 137 1.0 111 138 1.0 112 139 1.0 113 114 115 140 1.0 116 141 1.0 117 142 1.0 118 119 120 143 1.0 121 144 1.0 122 123 124 145 1.0 125 146 1.0 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 1.5 150 1.5 151 1.0 149 154 1.5 167 1.0 150 152 1.5 171 1.0 151 163 1.0 172 2.0 152 153 1.5 170 1.0 153 154 1.5 169 1.0 154 168 1.0 155 158 1.5 160 1.5 164 1.0 156 157 1.5 158 1.5 172 1.0 157 159 1.5 162 1.0 158 166 1.0 159 160 1.5 165 1.0 160 161 1.0 161 162 163 164 165 166 167 168 169 170 171 172 【输出log文件】： Entering Gaussian System, Link 0=g03 Input=five.gjf Output=five.log Initial command: /home/msi/g03/l1.exe /home/msi/g03/scratch/Gau-7175.inp -scrdir=/home/msi/g03/scratch/ Entering Link 1 = /home/msi/g03/l1.exe PID= 7176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64T-G03RevE.01 11-Sep-2007 5-Jan-2016 ****************************************** %chk=five.chk %mem=1000MB %nprocshared=3 Will use up to 3 processors via shared memory. %rwf=loc1,2048mb,loc2,2048mb,loc3,2048mb,loc4,2048mb,loc5,2048mb,loc6,2048mb,loc Bad file opened by FileIO: Unit=1 LstWrd=2371883520 LenFil=1585449984 NIntWP=1. FileIO: IOper= 9 IFilNo(1)= 1 Len= 0 IPos= 0 Q= 5935696 Error termination in NtrErr: NtrErr Called from FileIO. |
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Woodeninsect
银虫 (正式写手)
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【答案】应助回帖
感谢参与，应助指数 +1
|
There is no big problem with your input file. Just take care of the file name or other things as other bodys said. I did it as follows and the result is also listed here. %chk=five.chk # opt pm3 bcd-d 0 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 C 2 B4 1 A3 3 D2 C 5 B5 2 A4 1 D3 C 6 B6 5 A5 2 D4 C 7 B7 6 A6 5 D5 C 8 B8 7 A7 6 D6 C 9 B9 8 A8 7 D7 C 8 B10 7 A9 6 D8 C 1 B11 3 A10 2 D9 C 11 B12 8 A11 7 D10 C 13 B13 11 A12 8 D11 C 14 B14 13 A13 11 D12 C 15 B15 14 A14 13 D13 C 16 B16 15 A15 14 D14 C 15 B17 14 A16 13 D15 C 18 B18 15 A17 14 D16 C 19 B19 18 A18 15 D17 C 20 B20 19 A19 18 D18 C 21 B21 20 A20 19 D19 C 12 B22 1 A21 3 D20 C 22 B23 21 A22 20 D21 C 21 B24 20 A23 19 D22 C 25 B25 21 A24 20 D23 C 26 B26 25 A25 21 D24 C 27 B27 26 A26 25 D25 C 28 B28 27 A27 26 D26 C 29 B29 28 A28 27 D27 C 28 B30 27 A29 26 D28 C 31 B31 28 A30 27 D29 C 32 B32 31 A31 28 D30 C 23 B33 12 A32 1 D31 C 33 B34 32 A33 31 D32 C 35 B35 33 A34 32 D33 C 36 B36 35 A35 33 D34 C 34 B37 23 A36 12 D35 C 38 B38 34 A37 23 D36 C 3 B39 2 A38 1 D37 C 40 B40 3 A39 2 D38 C 41 B41 40 A40 3 D39 H 1 B42 12 A41 23 D40 H 42 B43 41 A42 40 D41 H 2 B44 1 A43 12 D42 H 3 B45 2 A44 1 D43 H 4 B46 3 A45 2 D44 H 4 B47 3 A46 2 D45 H 5 B48 2 A47 1 D46 H 6 B49 5 A48 2 D47 H 7 B50 6 A49 5 D48 H 8 B51 7 A50 6 D49 H 9 B52 8 A51 7 D50 H 12 B53 1 A52 38 D51 H 10 B54 9 A53 8 D52 H 10 B55 9 A54 8 D53 H 11 B56 8 A55 7 D54 H 13 B57 11 A56 8 D55 H 14 B58 13 A57 11 D56 H 15 B59 14 A58 13 D57 H 16 B60 15 A59 14 D58 H 17 B61 16 A60 15 D59 H 17 B62 16 A61 15 D60 H 18 B63 15 A62 14 D61 H 23 B64 12 A63 1 D62 H 19 B65 18 A64 15 D63 H 20 B66 19 A65 18 D64 H 21 B67 20 A66 19 D65 H 22 B68 21 A67 20 D66 H 24 B69 22 A68 21 D67 H 24 B70 22 A69 21 D68 H 25 B71 21 A70 20 D69 H 26 B72 25 A71 21 D70 H 27 B73 26 A72 25 D71 H 28 B74 27 A73 26 D72 H 34 B75 23 A74 12 D73 H 29 B76 28 A75 27 D74 H 30 B77 29 A76 28 D75 H 30 B78 29 A77 28 D76 H 31 B79 28 A78 27 D77 H 32 B80 31 A79 28 D78 H 33 B81 32 A80 31 D79 H 35 B82 33 A81 32 D80 H 36 B83 35 A82 33 D81 H 37 B84 36 A83 35 D82 H 37 B85 36 A84 35 D83 H 38 B86 34 A85 23 D84 H 39 B87 38 A86 34 D85 H 39 B88 38 A87 34 D86 H 40 B89 3 A88 2 D87 H 41 B90 40 A89 3 D88 O 39 B91 38 A90 34 D89 O 40 B92 3 A91 2 D90 O 4 B93 3 A92 2 D91 O 6 B94 5 A93 2 D92 O 7 B95 6 A94 5 D93 O 11 B96 8 A95 7 D94 O 5 B97 2 A96 1 D95 O 10 B98 9 A97 8 D96 O 13 B99 11 A98 8 D97 O 14 B100 13 A99 11 D98 O 18 B101 15 A100 14 D99 O 11 B102 8 A101 7 D100 O 17 B103 16 A102 15 D101 O 19 B104 18 A103 15 D102 O 20 B105 19 A104 18 D103 O 25 B106 21 A105 20 D104 O 18 B107 15 A106 14 D105 O 24 B108 22 A107 21 D106 O 26 B109 25 A108 21 D107 O 27 B110 26 A109 25 D108 O 12 B111 1 A110 38 D109 O 31 B112 28 A111 27 D110 O 25 B113 21 A112 20 D111 O 30 B114 29 A113 28 D112 O 32 B115 31 A114 28 D113 O 33 B116 32 A115 31 D114 O 1 B117 12 A116 112 D115 O 31 B118 28 A117 27 D116 O 37 B119 36 A118 35 D117 O 23 B120 12 A119 1 D118 O 40 B121 3 A120 2 D119 O 1 B122 118 A121 35 D120 O 41 B123 40 A122 3 D121 O 42 B124 41 A123 40 D122 O 5 B125 2 A124 1 D123 H 94 B126 4 A125 3 D124 H 95 B127 6 A126 5 D125 H 96 B128 7 A127 6 D126 H 99 B129 10 A128 9 D127 H 100 B130 13 A129 11 D128 H 101 B131 14 A130 13 D129 H 104 B132 17 A131 16 D130 H 105 B133 19 A132 18 D131 H 106 B134 20 A133 19 D132 H 109 B135 24 A134 22 D133 H 110 B136 26 A135 25 D134 H 111 B137 27 A136 26 D135 H 112 B138 12 A137 1 D136 H 115 B139 30 A138 29 D137 H 116 B140 32 A139 31 D138 H 117 B141 33 A140 32 D139 H 120 B142 37 A141 36 D140 H 121 B143 23 A142 12 D141 H 124 B144 41 A143 40 D142 H 125 B145 42 A144 41 D143 H 92 B146 39 A145 38 D144 C 30 B147 29 A146 28 D145 C 148 B148 30 A147 29 D146 C 148 B149 30 A148 29 D147 C 148 B150 30 A149 29 D148 C 150 B151 148 A150 30 D149 C 152 B152 150 A151 148 D150 C 149 B153 148 A152 30 D151 C 151 B154 148 A153 30 D152 C 151 B155 148 A154 30 D153 C 156 B156 151 A155 148 D154 C 155 B157 151 A156 148 D155 C 157 B158 156 A157 151 D156 C 159 B159 157 A158 156 D157 F 160 B160 159 A159 157 D158 H 157 B161 156 A160 151 D159 H 151 B162 148 A161 30 D160 H 155 B163 151 A162 148 D161 H 159 B164 157 A163 156 D162 H 158 B165 155 A164 151 D163 H 149 B166 148 A165 30 D164 H 154 B167 149 A166 148 D165 H 153 B168 152 A167 150 D166 H 152 B169 150 A168 148 D167 H 150 B170 148 A169 30 D168 N 151 B171 148 A170 30 D169 B1 7.49761610 B2 1.54674565 B3 1.55307617 B4 2.39621545 B5 1.55243809 B6 1.54862763 B7 1.55671418 B8 1.55215976 B9 1.54725532 B10 2.41876601 B11 1.55425952 B12 1.55991223 B13 1.54965156 B14 1.55598723 B15 1.55037717 B16 1.54852350 B17 2.40333453 B18 1.55683560 B19 1.54896827 B20 1.55770012 B21 1.55702369 B22 1.55149209 B23 1.54500938 B24 2.42812368 B25 1.56131550 B26 1.55145011 B27 1.55330914 B28 1.55072877 B29 1.55347701 B30 2.40182056 B31 1.55287791 B32 1.55055786 B33 1.55378473 B34 1.55628876 B35 1.55274759 B36 1.55721664 B37 1.55473938 B38 1.55161983 B39 2.40995453 B40 1.56139707 B41 1.55133746 B42 1.11705869 B43 1.11836789 B44 1.12126321 B45 1.11851751 B46 1.10651990 B47 1.10841736 B48 1.11779183 B49 1.11853385 B50 1.11907611 B51 1.11999335 B52 1.11881895 B53 1.11578652 B54 1.10846882 B55 1.10526856 B56 1.11593691 B57 1.11892437 B58 1.11884991 B59 1.12060256 B60 1.11849965 B61 1.10563908 B62 1.10852658 B63 1.11696416 B64 1.11875544 B65 1.11898984 B66 1.11758282 B67 1.11916515 B68 1.12007657 B69 1.10879158 B70 1.10875984 B71 1.11525616 B72 1.11562902 B73 1.11924524 B74 1.12089787 B75 1.11980334 B76 1.11824474 B77 1.10615510 B78 1.10769960 B79 1.11771852 B80 1.11589489 B81 1.11884739 B82 1.11996953 B83 1.11873878 B84 1.10730523 B85 1.10747830 B86 1.11905087 B87 1.10836450 B88 1.10586919 B89 1.11589660 B90 1.11516470 B91 1.39719143 B92 1.40471878 B93 1.39608105 B94 1.41421937 B95 1.41183694 B96 1.41146667 B97 1.40652518 B98 1.39979089 B99 1.41331928 B100 1.41199214 B101 1.41014645 B102 1.40065059 B103 1.39854086 B104 1.41331169 B105 1.41223392 B106 1.41390324 B107 1.40191642 B108 1.40744823 B109 1.40117993 B110 1.41631514 B111 1.40304200 B112 1.41380622 B113 1.39813592 B114 1.39526293 B115 1.40383605 B116 1.41677572 B117 1.41178802 B118 1.40374256 B119 1.39367921 B120 1.41606990 B121 1.41218402 B122 1.40533311 B123 1.39850347 B124 1.40897632 B125 1.40934029 B126 0.96063313 B127 0.94854647 B128 0.95832094 B129 0.94915320 B130 0.94938394 B131 0.95788748 B132 0.94976438 B133 0.94950917 B134 0.95219373 B135 0.94733405 B136 0.96134150 B137 0.94929681 B138 0.96023638 B139 0.96050019 B140 0.96019826 B141 0.94937534 B142 0.96069222 B143 0.94892200 B144 0.95958035 B145 0.95823481 B146 0.96148337 B147 4.61900976 B148 1.40055239 B149 1.39739849 B150 1.46471658 B151 1.39116000 B152 1.38999359 B153 1.38824374 B154 4.79413527 B155 2.38592554 B156 1.40107669 B157 1.38847235 B158 1.38678638 B159 1.40107917 B160 1.34313839 B161 1.10142743 B162 1.10890654 B163 1.09567629 B164 1.09539056 B165 1.09699361 B166 1.09626467 B167 1.09490099 B168 1.09488224 B169 1.09507767 B170 1.09680870 B171 1.29650613 A1 49.12009053 A2 114.80708827 A3 147.15584175 A4 129.65707707 A5 110.21825237 A6 109.65162386 A7 112.00654403 A8 112.16784007 A9 121.91185565 A10 77.96452368 A11 121.37088775 A12 110.53807939 A13 108.69805437 A14 110.03356042 A15 114.08894951 A16 114.97618047 A17 128.21483037 A18 110.35923869 A19 110.89455930 A20 111.48042704 A21 109.82844648 A22 110.65566075 A23 121.43830739 A24 119.37472701 A25 110.66090247 A26 108.96084624 A27 109.20421441 A28 115.40375558 A29 118.84373658 A30 126.70479028 A31 109.55953700 A32 109.29423431 A33 109.38316701 A34 110.57375655 A35 115.60349026 A36 111.33707122 A37 111.88096692 A38 90.59183416 A39 93.25138592 A40 109.79825155 A41 112.07879169 A42 110.44638667 A43 133.20087799 A44 109.29954044 A45 111.51716584 A46 108.57078518 A47 81.18853767 A48 108.72852660 A49 110.14563740 A50 110.05687370 A51 109.86070941 A52 109.42032055 A53 110.09331783 A54 110.14246113 A55 82.69394067 A56 108.14438618 A57 110.29454937 A58 109.73309118 A59 109.28817348 A60 110.59951008 A61 109.00391743 A62 81.25415095 A63 110.49696823 A64 108.24805746 A65 110.85935830 A66 110.29183070 A67 109.86238923 A68 109.80343842 A69 111.45305271 A70 83.42719286 A71 108.99509947 A72 110.55241519 A73 110.50083287 A74 110.05873790 A75 109.13572307 A76 111.31657961 A77 108.62877658 A78 81.33012894 A79 109.51422129 A80 110.52265868 A81 110.51185739 A82 108.94359469 A83 111.45602215 A84 108.74979324 A85 109.69471203 A86 110.96801562 A87 111.42431088 A88 134.99147981 A89 109.36681752 A90 112.24936638 A91 32.38967317 A92 115.47297807 A93 106.16548276 A94 106.33445351 A95 31.83592409 A96 109.77714022 A97 114.15497780 A98 107.26113773 A99 106.55800035 A100 32.43480726 A101 118.58769765 A102 114.46617088 A103 107.61697292 A104 111.14513405 A105 31.37706413 A106 113.47303718 A107 107.27386413 A108 112.51117621 A109 111.87670545 A110 113.12724731 A111 32.31864519 A112 118.84163252 A113 115.23566048 A114 113.22049793 A115 111.83939543 A116 110.37539351 A117 111.94077246 A118 115.51005843 A119 111.59023196 A120 88.62760139 A121 102.86538742 A122 111.15800957 A123 107.49413845 A124 32.65583266 A125 107.65304118 A126 107.11377035 A127 107.56955295 A128 107.59225781 A129 106.62154780 A130 107.10503419 A131 107.04107744 A132 107.97728253 A133 108.02520450 A134 106.65793535 A135 108.71104194 A136 107.01316403 A137 109.21994394 A138 107.61451214 A139 109.35413888 A140 106.93279508 A141 108.17076006 A142 106.92137657 A143 108.92213409 A144 107.06020631 A145 108.47510923 A146 90.09254183 A147 70.31335536 A148 112.58399571 A149 86.43476309 A150 120.00282792 A151 120.32048887 A152 120.23089403 A153 148.95136959 A154 151.93339137 A155 95.53994834 A156 27.26926275 A157 120.32874360 A158 118.90476512 A159 119.30317647 A160 119.37939298 A161 117.27220209 A162 147.74377895 A163 120.62607917 A164 119.78179139 A165 120.02873572 A166 119.92721674 A167 120.10419162 A168 119.72555236 A169 120.20956105 A170 121.29998656 D1 175.41585074 D2 93.67824871 D3 58.25320559 D4 -93.13395724 D5 -52.66753244 D6 50.60858927 D7 -166.76476066 D8 -163.58016847 D9 -14.94557764 D10 15.64811320 D11 -97.60110504 D12 -53.25553194 D13 55.40381010 D14 -174.62961363 D15 -154.81286562 D16 -17.31419101 D17 -94.21606621 D18 -50.72206391 D19 48.51781889 D20 9.95292925 D21 -165.93361895 D22 -165.99392497 D23 17.44967495 D24 -100.48379800 D25 -51.45544447 D26 57.27003656 D27 -177.95577096 D28 -153.77833260 D29 -7.86644552 D30 -94.88161461 D31 -52.79003395 D32 -53.12250450 D33 54.83165251 D34 -172.36833482 D35 53.04219140 D36 -169.49536483 D37 -39.96466447 D38 3.87431814 D39 25.53714895 D40 170.25478082 D41 68.36064641 D42 83.81169483 D43 54.26347114 D44 140.12833814 D45 -101.35910837 D46 169.98519379 D47 146.03072390 D48 69.03155643 D49 -72.30470381 D50 72.60991865 D51 -93.07251679 D52 -178.46581991 D53 -59.29183217 D54 126.79143670 D55 142.08893104 D56 67.90729183 D57 -67.11510117 D58 64.91351558 D59 162.70645492 D60 -78.55066468 D61 94.04000510 D62 69.08954475 D63 145.06162289 D64 72.54024761 D65 -74.14855520 D66 72.21965723 D67 -39.46828626 D68 79.55115682 D69 128.54995739 D70 138.16941630 D71 70.10624696 D72 -65.08417310 D73 -69.81133927 D74 60.72626836 D75 136.70460587 D76 -104.91815295 D77 103.34152650 D78 144.33934627 D79 68.72285830 D80 -68.24112213 D81 65.65597255 D82 121.94335466 D83 -119.75887609 D84 68.71292502 D85 34.75083039 D86 154.75124715 D87 -121.70134316 D88 -95.55596083 D89 -90.24666475 D90 -131.51104015 D91 22.72971546 D92 29.90045264 D93 -173.90757866 D94 -65.68198952 D95 -89.86689397 D96 56.33939386 D97 25.45042629 D98 -173.63302812 D99 -83.62355228 D100 -132.31450906 D101 46.48635285 D102 30.60612472 D103 -175.08291500 D104 -65.79632143 D105 -165.75045736 D106 -158.81403341 D107 25.36397061 D108 -169.17387384 D109 152.94696347 D110 -75.95116621 D111 -130.07825505 D112 19.51067565 D113 30.05937562 D114 -170.77676672 D115 63.66800953 D116 -155.82715341 D117 5.06210420 D118 -170.06461616 D119 114.81060532 D120 112.48766082 D121 152.34576294 D122 -172.36258364 D123 -5.10705911 D124 -73.60158425 D125 -168.30472856 D126 162.86393499 D127 65.69345505 D128 -176.77514836 D129 176.70252684 D130 -83.19805241 D131 -148.39170281 D132 55.07167508 D133 -174.47736998 D134 -54.18426630 D135 -49.87720825 D136 -33.99343461 D137 -78.29714327 D138 -31.18569490 D139 -49.30688871 D140 -73.29938724 D141 -52.99971351 D142 -55.01600817 D143 178.01085926 D144 66.42796308 D145 -125.85749632 D146 -24.00721812 D147 90.60681951 D148 -145.62464384 D149 -79.38432578 D150 0.00000000 D151 105.45063432 D152 -114.39059034 D153 -114.32868671 D154 179.88110424 D155 -0.01561113 D156 179.95955145 D157 -0.01354800 D158 -179.99047258 D159 -0.05049902 D160 65.64712949 D161 -0.10334194 D162 -179.99294004 D163 -179.93077710 D164 -74.55327339 D165 -179.99519104 D166 180.00000000 D167 -180.00000000 D168 100.61550743 D169 -114.33022014 ------------------------------------------- ...... Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000518 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.541835D-09 Optimization completed. -- Stationary point found. ...... 1\1\GINC-PC\FOpt\RPM3\ZDO\C55H80F1N1O35\XX\05-Jan-2016\0\\# opt pm3\\b cd-d\\0,1\C,-0.6056313438,0.192915863,-0.0960241311\C,0.2289899917,-0. 2598014973,7.2988325614\C,1.3020518867,-0.3367398543,6.1867906491\C,2. 7711549532,-0.4181067002,6.6937690666\C,0.4469560456,1.0664665443,9.28 65638262\C,-0.5601133001,2.0733242241,9.9064018521\C,-0.2420416253,3.5 148021003,9.43646543\C,1.2529915893,3.8327088881,9.7289947331\C,2.1874 90945,2.7419782191,9.1405042245\C,3.6437297595,2.8754296951,9.64591627 32\C,2.0542401631,6.1036033982,9.8460629302\C,-1.9335325945,-0.1944092 114,0.6106878775\C,1.0969557216,7.3335164211,9.898730471\C,0.907004316 5,7.9343924054,8.4834545945\C,2.3012337278,8.2319891328,7.865664593\C, 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BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 1 hours 23 minutes 6.5 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 5 11:03:15 2016. |
4楼2016-01-05 19:12:51
枪下游魂
木虫 (著名写手)
- 应助: 718 (博后)
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- 帖子: 1498
- 在线: 542.6小时
- 虫号: 2620258
- 注册: 2013-08-28
- 专业: 理论和计算化学
2楼2016-01-05 12:07:31
3楼2016-01-05 14:54:00
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并不是多一个loc，我回来按照网上大家说的把rwf删除了，重新投入算的是可以了，但是现在又出错了  输出log文件的尾部写的是： Erroneous write。write -1 instead of 12288. fd=4 orig len = 12288 left = 12288 g_write 而且我重新输入其他的gjf文件，直接在输入的界面出现： 【msi@DELL01 scratch】$ forrtl：No space left on device forrtl：severe （38）：error during write,unit 6, file stdout l对应的og文件打开是空的，什么东西也没有 |
5楼2016-01-11 09:28:41