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[求助]
请教虫虫们：我分配了50G的内存，gaussian报错…… 已有1人参与
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用的是g09。这是我的报错信息：“Error termination via Lnk1e in /vol6/home/zksc-6/Gaussian/g09/l1002.exe at Fri Feb 13 14:44:16 2015. Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC: LenV= 976372 MaxCom= -260”。这个是由于内存不足导致的么，我分配了50G的内存。 ########################################################### 下面是我的输入文件： %NProcShared=24 %mem=50GB %chk=freq-b3.chk #p freq b3lyp/6-31+g(d,p) nosymm b3 0 1 O -1 28.41519600 14.92430000 22.02840000 O 0 23.89602600 14.96598600 21.79038700 O -1 25.79430000 14.92430000 14.15790000 O -1 22.19440000 14.92430000 14.20070000 O -1 25.79430100 14.92430000 27.54090000 O -1 22.19439800 14.92430000 27.58370000 O -1 15.78330000 14.92430000 19.29960000 O -1 18.40422400 14.92430000 24.81210600 O -1 19.94190000 16.85840000 23.98499900 Si -1 28.48430100 16.46639900 22.38740000 Si -1 26.18440400 17.30889800 24.28370100 Si -1 25.53890000 16.46070000 13.79910000 Si -1 22.43620000 16.45450000 13.78170000 Si -1 21.43232300 17.30478400 24.33028700 Si 0 23.72113200 16.47934900 22.44495200 O -1 27.51420100 16.79280300 23.59160000 O -1 26.19880000 16.81070200 25.79170100 O -1 23.98640000 16.80670000 13.76840000 O -1 21.84394800 16.68732500 25.72612600 O 0 22.28436900 16.65308000 23.10070800 O 0 24.85075500 16.73436600 23.55045300 O -1 28.07080000 17.28430000 21.09290000 O 0 23.88305400 17.29224900 21.08218500 Si -1 22.43622800 16.45448900 27.16468800 O -1 23.98640000 16.80670000 27.15140000 Si -1 21.57610000 18.77470000 15.57810000 Si -1 23.88300000 19.34740100 17.54110000 Si -1 28.60580000 19.35730000 17.59180000 Si -1 26.30070000 18.72580000 15.68250000 O -1 22.57280000 18.83640000 16.80640000 O -1 23.85820100 18.73089900 19.01859900 O -1 28.09290000 18.68320000 18.92890000 O -1 27.73250000 18.82250000 16.37680000 O -1 25.15760000 18.79860000 16.78230000 O -1 21.70190000 17.35990000 14.86050000 O -1 26.25690000 17.31610000 14.94080000 Si -1 24.44469800 18.67980200 20.49210000 Si -1 27.58730000 18.64580000 20.43180000 O -1 26.01460000 18.72099900 20.46130000 Si -1 18.61170000 7.35530000 15.81870000 Si -1 16.27670000 6.50160000 17.65660000 O -1 17.68140000 6.80940000 16.98840000 O -1 18.48430000 8.91670000 15.75050000 O -1 16.11570000 7.38050000 18.99050000 O -1 20.10210000 6.90890000 16.16400000 Si -1 18.59480000 10.49120000 15.86570000 Si -1 16.28970000 11.12270000 17.77500000 O -1 17.72150000 11.02600000 17.08070000 O -1 16.24590000 12.53240000 18.51670000 O -1 16.13770000 9.96340000 18.84590000 O -1 20.10210000 10.79520000 16.16400000 Si -1 15.59930000 8.73030000 19.65690000 Si -1 15.52790000 13.38780000 19.65840000 Si -1 18.46789800 8.82520900 24.57090000 Si -1 16.16100000 9.39790000 22.60790000 O -1 17.47120000 8.88690000 23.34260000 O -1 16.18580000 8.78140000 21.13040000 Si -1 18.47328800 13.38209300 24.45309200 Si -1 16.17340300 12.53959200 22.55679900 O -1 17.50319500 13.05571400 23.24890100 O -1 16.18780000 13.03780000 21.04880000 O -1 16.11170000 10.96430000 22.57180000 Si -1 18.59480000 19.35730000 15.86570000 Si -1 16.28970000 18.72580000 17.77500000 O -1 17.72150000 18.82250000 17.08070000 O -1 16.24590000 17.31610000 18.51670000 O -1 20.10210000 19.05330000 16.16400000 Si -1 15.52790000 16.46070000 19.65840000 Si -1 18.47328900 16.46640000 24.45309800 Si -1 16.17340000 17.30890000 22.55680000 O -1 17.50320000 16.79280000 23.24890000 O -1 16.18780000 16.81070000 21.04880000 O -1 19.94190300 9.10378100 23.98500200 Si -1 26.17198400 9.39791800 24.23261800 Si -1 21.44919600 9.40783000 24.28329000 Si -1 23.75427100 8.77632300 22.37401200 O -1 22.32250600 8.87298000 23.06831400 O -1 24.89743200 8.84907100 23.47376800 O -1 23.79810500 7.36659900 21.63230200 O 0 23.78423400 10.02076700 21.34479400 O 0 19.88901000 12.84511700 23.92876100 Si -1 28.48429900 13.38210700 22.38739800 Si 0 26.18823700 12.60228700 24.36617900 Si -1 25.53890000 13.38780000 13.79910000 Si -1 22.43620000 13.39400000 13.78170000 Si 0 21.43686700 12.56361500 24.27181000 Al 0 23.81574600 13.29066500 22.53625600 O 0 27.53735500 13.10929100 23.64786100 O 0 26.42312900 12.89340100 25.91993000 O -1 23.98640000 13.04180000 13.76840000 O 0 21.80546300 13.31281200 25.66731700 O 0 22.20053800 13.12324100 22.98751300 O 0 24.88997300 13.39503700 23.85685000 O 0 26.05672900 11.01170500 24.12090000 O 0 21.72534800 10.99163900 24.52577700 O -1 28.07080900 12.56419600 21.09290000 O 0 24.29909200 12.65612100 21.03272800 Si -1 25.53890100 13.38779200 27.18206100 Si -1 22.43620300 13.39399500 27.16466200 O -1 23.98639900 13.04180200 27.15148000 Si -1 21.57070000 6.51690000 15.69590000 Si -1 23.87060000 7.35940000 17.59220000 O -1 22.54080000 6.84330000 16.90010000 O -1 23.85620000 6.86120000 19.10020000 O -1 23.93230000 8.93470000 17.57720200 Si -1 21.57610200 11.07380200 15.57809900 Si -1 23.88300000 10.50110300 17.54109200 Si -1 28.60579900 10.49120000 17.59180000 Si -1 26.30069800 11.12270200 15.68249800 O -1 22.57279600 11.01209500 16.80640300 O 0 23.75864100 11.16533700 18.99562300 O -1 28.09290200 11.16530000 18.92890100 O -1 27.73250000 11.02600000 16.37680000 O -1 25.15760500 11.04989600 16.78230500 O -1 21.70190000 12.48860000 14.86050000 O -1 26.25690000 12.53240000 14.94080000 Si -1 24.51609800 6.51120100 20.49059800 Si 0 24.44826600 11.18300200 20.44735800 Si -1 27.58730000 11.20270400 20.43179900 O 0 26.02267200 10.83971300 20.36662000 H -1 18.18873300 18.67676400 14.62760500 H -1 18.11845800 11.11725200 14.62390400 H -1 15.19714100 6.75932700 16.69273800 H -1 15.23149700 11.05530700 16.75688100 H -1 15.23149700 18.79319300 16.75688100 H -1 18.22886700 6.78109600 14.52076700 H -1 21.88279300 16.67205000 12.43733700 H -1 21.88279300 13.17645000 12.43733700 H -1 26.15350000 13.06182600 12.50414500 H -1 21.95393600 7.27493700 14.49614600 H -1 21.63479300 5.08654600 15.36291400 H -1 21.83279100 9.99633200 14.61162600 H -1 25.04182900 6.81901800 16.88714000 H -1 16.25200300 5.09462400 18.08169700 H -1 14.13008800 8.76885800 19.68572500 H -1 14.09336800 13.06809100 19.68676700 H -1 14.09336800 16.78040900 19.68676700 H -1 16.14877600 19.80062700 18.76786800 H -1 16.11587100 18.77770700 22.57078600 H -1 15.00217100 16.76851800 23.26186000 H -1 15.00217100 13.07998200 23.26186000 H -1 14.97636300 8.88783500 23.31314300 H -1 18.09006400 17.22443700 25.65285400 H -1 18.09006500 12.62406400 25.65285500 H -1 18.21120900 9.90266800 25.53737400 H -1 18.35169400 7.51829700 25.23377400 H -1 21.92554100 8.78174500 25.52509500 H -1 21.75660000 12.55604600 28.16313700 H -1 21.75660000 17.29245400 28.16313700 H -1 21.55173100 18.76854500 24.39423500 H -1 26.19976300 12.60047300 28.23294500 H -1 26.15977600 19.80062700 14.68963200 H -1 30.01737400 19.00915700 17.37465000 H -1 26.15350000 16.78667400 12.50414500 H -1 30.02041100 10.77650600 17.31184300 H -1 24.28119800 5.09811100 20.82060300 H -1 28.50316000 9.02869700 17.69880600 H -1 26.15977600 10.04787300 14.68963200 H -1 29.84166800 13.01978900 22.82004600 H -1 29.84166800 16.82871000 22.82004600 H -1 28.15921600 19.77848600 21.17398200 H -1 26.12687100 18.77770700 24.26971400 H -1 26.24650400 17.16219800 28.30363200 Si -1 25.50187100 16.68345000 27.13008000 H -1 28.46835600 20.81742000 17.69209800 H -1 23.94043500 19.82793100 21.25918000 H -1 21.92333300 19.83436800 14.62027300 H -1 23.90561000 20.81624500 17.59478300 H -1 26.19476900 8.83189900 25.58907500 H -1 28.15921600 10.07001400 21.17398200 H -1 27.38585700 8.92447400 23.55192500 H -1 25.95063200 6.83090900 20.46223300 H -1 18.40243500 20.80725400 15.71897300 H 0 24.00483700 14.90035300 20.82827000 |
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qchem
铁杆木虫 (著名写手)
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2楼2015-02-17 09:15:56
3楼2015-02-17 15:12:31
qchem
铁杆木虫 (著名写手)
- 应助: 280 (大学生)
- 金币: 6871.6
- 散金: 1411
- 红花: 43
- 帖子: 2586
- 在线: 669.2小时
- 虫号: 183011
- 注册: 2006-02-12
- 专业: 理论和计算化学
4楼2015-02-17 21:37:26