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[求助]
对pd4团簇优化结果出错
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各位大神麻烦看看小弟的输出结果，指导指导是哪里错了，应该怎么改 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2398 LenC2= 529 LenP2D= 2398. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 14 by ecpmxn. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Insufficient memory for PRISM at phase 11 IEnd= 3030211 LenI= 3026258. Insufficient memory for PRISM at phase 11 IEnd= 3030211 LenI= 3026258. Error termination via Lnk1e in /home/admin/soft/g09/l703.exe at Fri Sep 18 14:02:21 2015. Error termination via Lnk1e in /home/admin/soft/g09/l703.exe at Fri Sep 18 14:02:21 2015. Job cpu time: 0 days 0 hours 3 minutes 54.7 seconds. Insufficient memory for PRISM at phase 11 IEnd= 3030211 LenI= 3026258. Error termination via Lnk1e in /home/admin/soft/g09/l703.exe at Fri Sep 18 14:02:21 2015. Insufficient memory for PRISM at phase 11 IEnd= 3030211 LenI= 3026258. Insufficient memory for PRISM at phase 11 IEnd= 3030211 LenI= 3026258. Error termination via Lnk1e in /home/admin/soft/g09/l703.exe at Fri Sep 18 14:02:21 2015. Error termination via Lnk1e in /home/admin/soft/g09/l703.exe at Fri Sep 18 14:02:21 2015. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 以上是输出最后的部分，以下是输入文件 %nprocshared=16 %chk=pd2.chk # opt freq ub3lyp/lanl2dz geom=connectivity pressure=1 temperature=673.15 iop(5/13=1) Title Card Required -1 2 Pd -0.36129558 1.46888435 -0.86776998 Pd -2.69463901 0.64395560 0.56109930 Pd -0.36129558 1.46888435 1.98996858 Pd -0.36132570 -1.00598886 0.56109930 1 2 1.0 4 1.0 3 1.0 2 3 1.0 4 1.0 3 4 1.0 4 谢谢了！ |
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