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标题: 求助G09 A.01频率计算总是中断，无出错信息 [打印本页]
作者Author: landao 时间: 2017-5-7 13:14
标题: 求助G09 A.01频率计算总是中断，无出错信息
求助G09 A.01频率计算总是中断，无出错信息
几何结构优化成功，无虚频。频率计算的时候计算任务中断，无出错信息。下面是我的输入文件：
%nprocs=32
%mem=55GB
%chk=LM1-freq.chk
#p freq=anharmonic genecp scrf=check guess=tcheck genchk rm06 geom=allcheck iop(7/33=1,11/33=2)
LM1-freq
几何结构优化的输入文件是：
%nprocs=32
%mem=55GB
%chk=LM1-opt.chk
#p opt(calcfc,maxcyc=100) freq rm06/genecp scrf(pcm,solvent=o-DiChloroBenzene) scf(xqc,maxcyc=250) geom=connectivity
LM1-opt
1 1
Pd 8.65168400 4.43007200 1.45391400
Pd 6.63095700 2.90674600 2.75616700
O 8.53401100 5.76689300 3.02574200
O 6.84241900 4.67902400 4.04731200
O 6.86153000 5.36359800 0.63821700
O 5.32208200 4.04135800 1.62393600
N 9.11881700 2.92477200 0.03821500
N 10.15884900 2.25102100 0.27312900
N 7.91362800 1.51837900 3.62646800
N 7.99958200 0.38472500 3.07252400
C 7.67738100 5.60346100 3.96621300
C 7.76216300 6.60436300 5.08145500
H 6.78574900 6.73046500 5.55679000
H 8.14777000 7.56481800 4.73025800
H 8.46044100 6.20798400 5.83183400
C 5.67773300 4.97736700 0.84858100
C 4.58845700 5.64454900 0.06055500
H 4.83554000 6.69100300 -0.13756700
H 3.62508400 5.56561300 0.57046300
H 4.50896700 5.12679000 -0.90576200
C 8.33534900 2.51969800 -1.07624800
C 7.46083000 3.43728700 -1.66330000
H 7.37526000 4.44609800 -1.26915600
C 6.70369300 3.05011200 -2.76165800
H 6.02828300 3.76655900 -3.22415800
C 6.81202900 1.75872700 -3.26845700
H 6.21323100 1.45905200 -4.12576500
C 7.68503300 0.84674600 -2.67478600
H 7.76103700 -0.16765900 -3.06040200
C 8.44730500 1.21755500 -1.57985200
H 9.11537400 0.50868800 -1.09889000
C 10.35802200 3.69526800 2.19121300
C 11.05182300 4.12747600 3.29925300
H 10.68181500 4.95011300 3.90850400
C 12.25374500 3.48307000 3.62555100
H 12.80706500 3.81392800 4.50253100
C 12.74823100 2.43181300 2.85444000
H 13.68258600 1.94976500 3.13041700
C 12.05188600 2.00110200 1.73423800
H 12.41242600 1.18623700 1.11027500
C 10.85275300 2.63898500 1.39628700
C 8.79680300 1.75106200 4.71370900
C 10.01227000 1.06381300 4.79842300
H 10.28463400 0.36092300 4.01471900
C 10.86165300 1.31688500 5.86330800
H 11.81639300 0.79785600 5.92297400
C 10.50659800 2.24485100 6.84265500
H 11.18057900 2.44243300 7.67345600
C 9.29076000 2.91770400 6.75684800
H 9.00408600 3.63034800 7.52735000
C 8.43179800 2.67893800 5.69081200
H 7.47789500 3.19489800 5.61536900
C 6.35456100 1.33972500 1.60300500
C 5.48684500 1.20152500 0.53461800
H 4.85419900 2.03286600 0.22575600
C 5.42675200 -0.02333600 -0.14154300
H 4.73899400 -0.13135700 -0.97884800
C 6.22991200 -1.10147800 0.23206200
H 6.16753300 -2.04038900 -0.31277000
C 7.10509300 -0.97499300 1.30142700
H 7.73963900 -1.79818500 1.62357800
C 7.16102600 0.24368100 1.98682000
N 9.74187400 6.00196800 0.58199300
O 9.72543600 6.04626900 -0.55144500
1 32 1.0
2 9 1.0 53 1.0
3 11 2.0
4 11 2.0
5 16 2.0
6 16 2.0
7 8 1.5 21 1.0
8 41 1.5
9 10 1.5 42 1.0
10 62 1.5
11 12 1.0
12 13 1.0 14 1.0 15 1.0
13
14
15
16 17 1.0
17 18 1.0 19 1.0 20 1.0
18
19
20
21 22 1.5 30 1.5
22 23 1.0 24 1.5
23
24 25 1.0 26 1.5
25
26 27 1.0 28 1.5
27
28 29 1.0 30 2.0
29
30 31 1.0
31
32 33 2.0 41 1.5
33 34 1.0 35 1.5
34
35 36 1.0 37 1.5
36
37 38 1.0 39 1.5
38
39 40 1.0 41 1.5
40
41
42 43 1.5 51 1.5
43 44 1.0 45 2.0
44
45 46 1.0 47 1.5
46
47 48 1.0 49 1.5
48
49 50 1.0 51 1.5
50
51 52 1.0
52
53 54 2.0 62 1.5
54 55 1.0 56 1.5
55
56 57 1.0 58 1.5
57
58 59 1.0 60 1.5
59
60 61 1.0 62 1.5
61
62
63 64 2.0
64
-C -H -O -N 0
6-31G(d)
****
-Pd 0
sdd
****
-Pd 0
sdd
频率计算的log文件末尾如下：
FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 1
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0
NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
FMM levels: 10 Number of levels for PrismC: 9
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
Defaulting to unpruned grid for atomic number 46.
There are 195 degrees of freedom in the 1st order CPHF. IDoFFX=5.
192 vectors produced by pass 0 Test12= 7.57D-14 1.00D-09 XBig12= 1.21D+03 1.72D+01.
AX will form 96 AO Fock derivatives at one time.
192 vectors produced by pass 1 Test12= 7.57D-14 1.00D-09 XBig12= 4.48D+02 3.43D+00.
192 vectors produced by pass 2 Test12= 7.57D-14 1.00D-09 XBig12= 1.14D+01 2.66D-01.
192 vectors produced by pass 3 Test12= 7.57D-14 1.00D-09 XBig12= 1.98D-01 3.71D-02.
在网上看了很多帖子，他们都怀疑是软件bug。因此我使用了G09 E.01计算，但计算任务依旧中断，输入文件相同（除内存和核数设置）下面是log文件结尾：
PCMFMM: FMM=T FMFlag= 10101102 FMFlg1= 8193 NFxFlg= 40000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 10101102 FMFlg1= 2001
NFxFlg= 40000000 DoJE=F BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 1200IOpCl= 0 I1Cent= 4 NGrid= 4502
NMat0= 192 NMatS0= 192 NMatT0= 0 NMatD0= 192 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
FoFCou: KetSym=T NOpSet= 1 NOpAb=1NOp= 1.
FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-10 IAcrcy= 10.
FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=THaveP=F PDBF=F HaveZ=F HaveW=T
NIJTC = 10 NIJTAt= 0 NIJTCD= 1 NIJTT = 11
IJTBeg= 1 IJTEnd= 10 KLTBeg= 11 KLTEnd= 11
IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10
IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10
IWTBeg= 11 IWTEnd= 11 IWTBCv= 11 IWTECv= 11
INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10
NCel replicated for PrismC: 1
CoulSu: IncDef= 1024 NBBP= 78366314 NTPThr= 100 NPartT= 60 Incr= 1024 LDynOK=F.
CoulSu: NPrtUS= 60 ThrOK=T IAlg=1 NPAlg=2LenDen= 0 LWGrdD= 864384 DoCopy=T.
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC: IPart= 0 DynPar=F LinDyn=FIncr= 1024 UseFst=F UseS4=FIGathr=2.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
PrismC was handed 41524600 working-precision words and 17407shell-pairs
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
PrismC was handed 41524600 working-precision words and 17407shell-pairs
Enter PrismC: JobTyp= 6 DoJE=F Cont=F.
PrismC was handed 41524600 working-precision words and 17407shell-pairs
IPart= 56 NShTot= 1175022 NShNF= 1175022 NShFF= 0 NBatch= 41363 AvBLen= 28.4
IPart= 49 NShTot= 1206536 NShNF= 1206536 NShFF= 0 NBatch= 42306 AvBLen= 28.5
IPart= 59 NShTot= 1175022 NShNF= 1175022 NShFF= 0 NBatch= 41363 AvBLen= 28.4
IPart= 51 NShTot= 1202034 NShNF= 1202034 NShFF= 0 NBatch= 42069 AvBLen= 28.6
IPart= 32 NShTot= 1260560 NShNF= 1260560 NShFF= 0 NBatch= 44423 AvBLen= 28.4
IPart= 57 NShTot= 1175022 NShNF= 1175022 NShFF= 0 NBatch= 41363 AvBLen= 28.4
IPart= 24 NShTot= 1305580 NShNF= 1305580 NShFF= 0 NBatch= 45849 AvBLen= 28.5
IPart= 54 NShTot= 1193030 NShNF= 1193030 NShFF= 0 NBatch= 41641 AvBLen= 28.7
IPart= 52 NShTot= 1202034 NShNF= 1202034 NShFF= 0 NBatch= 42069 AvBLen= 28.6
IPart= 48 NShTot= 1206536 NShNF= 1206536 NShFF= 0 NBatch= 42306 AvBLen= 28.5
IPart= 44 NShTot= 1215540 NShNF= 1215540 NShFF= 0 NBatch= 42471 AvBLen= 28.6
IPart= 55 NShTot= 1179524 NShNF= 1179524 NShFF= 0 NBatch= 41425 AvBLen= 28.5
IPart= 26 NShTot= 1296576 NShNF= 1296576 NShFF= 0 NBatch= 45535 AvBLen= 28.5
IPart= 36 NShTot= 1247054 NShNF= 1247054 NShFF= 0 NBatch= 43567 AvBLen= 28.6
IPart= 50 NShTot= 1202034 NShNF= 1202034 NShFF= 0 NBatch= 42069 AvBLen= 28.6
IPart= 46 NShTot= 1211038 NShNF= 1211038 NShFF= 0 NBatch= 42368 AvBLen= 28.6
IPart= 42 NShTot= 1215540 NShNF= 1215540 NShFF= 0 NBatch= 42471 AvBLen= 28.6
IPart= 33 NShTot= 1260560 NShNF= 1260560 NShFF= 0 NBatch= 44423 AvBLen= 28.4
IPart= 22 NShTot= 1328090 NShNF= 1328090 NShFF= 0 NBatch= 46724 AvBLen= 28.4
IPart= 58 NShTot= 1175022 NShNF= 1175022 NShFF= 0 NBatch= 41363 AvBLen= 28.4
IPart= 29 NShTot= 1287572 NShNF= 1287572 NShFF= 0 NBatch= 45262 AvBLen= 28.4
IPart= 31 NShTot= 1269564 NShNF= 1269564 NShFF= 0 NBatch= 44495 AvBLen= 28.5
IPart= 13 NShTot= 1395620 NShNF= 1395620 NShFF= 0 NBatch= 49365 AvBLen= 28.3
IPart= 41 NShTot= 1220042 NShNF= 1220042 NShFF= 0 NBatch= 42508 AvBLen= 28.7
IPart= 15 NShTot= 1373110 NShNF= 1373110 NShFF= 0 NBatch= 47938 AvBLen= 28.6
IPart= 19 NShTot= 1350600 NShNF= 1350600 NShFF= 0 NBatch= 47582 AvBLen= 28.4
IPart= 43 NShTot= 1215540 NShNF= 1215540 NShFF= 0 NBatch= 42471 AvBLen= 28.6
IPart= 40 NShTot= 1224544 NShNF= 1224544 NShFF= 0 NBatch= 43009 AvBLen= 28.5
IPart= 47 NShTot= 1206536 NShNF= 1206536 NShFF= 0 NBatch= 42306 AvBLen= 28.5
IPart= 35 NShTot= 1256058 NShNF= 1256058 NShFF= 0 NBatch= 44235 AvBLen= 28.4
IPart= 17 NShTot= 1364106 NShNF= 1364106 NShFF= 0 NBatch= 47840 AvBLen= 28.5
IPart= 20 NShTot= 1350600 NShNF= 1350600 NShFF= 0 NBatch= 47582 AvBLen= 28.4
IPart= 12 NShTot= 1400122 NShNF= 1400122 NShFF= 0 NBatch= 49553 AvBLen= 28.3
IPart= 37 NShTot= 1247054 NShNF= 1247054 NShFF= 0 NBatch= 43567 AvBLen= 28.6
IPart= 38 NShTot= 1233548 NShNF= 1233548 NShFF= 0 NBatch= 43337 AvBLen= 28.5
IPart= 27 NShTot= 1296576 NShNF= 1296576 NShFF= 0 NBatch= 45535 AvBLen= 28.5
IPart= 25 NShTot= 1301078 NShNF= 1301078 NShFF= 0 NBatch= 45612 AvBLen= 28.5
IPart= 45 NShTot= 1215540 NShNF= 1215540 NShFF= 0 NBatch= 42471 AvBLen= 28.6
IPart= 11 NShTot= 1404624 NShNF= 1404624 NShFF= 0 NBatch= 49741 AvBLen= 28.2
IPart= 23 NShTot= 1319086 NShNF= 1319086 NShFF= 0 NBatch= 46112 AvBLen= 28.6
IPart= 39 NShTot= 1229046 NShNF= 1229046 NShFF= 0 NBatch= 43260 AvBLen= 28.4
IPart= 14 NShTot= 1382114 NShNF= 1382114 NShFF= 0 NBatch= 48689 AvBLen= 28.4
IPart= 10 NShTot= 1409126 NShNF= 1409126 NShFF= 0 NBatch= 50088 AvBLen= 28.1
IPart= 18 NShTot= 1350600 NShNF= 1350600 NShFF= 0 NBatch= 47582 AvBLen= 28.4
IPart= 16 NShTot= 1364106 NShNF= 1364106 NShFF= 0 NBatch= 47840 AvBLen= 28.5
IPart= 4 NShTot= 1481158 NShNF= 1481158 NShFF= 0 NBatch= 52920 AvBLen= 28.0
IPart= 6 NShTot= 1463150 NShNF= 1463150 NShFF= 0 NBatch= 51850 AvBLen= 28.2
IPart= 8 NShTot= 1449644 NShNF= 1449644 NShFF= 0 NBatch= 51113 AvBLen= 28.4
IPart= 3 NShTot= 1503668 NShNF= 1503668 NShFF= 0 NBatch= 54296 AvBLen= 27.7
IPart= 28 NShTot= 1292074 NShNF= 1292074 NShFF= 0 NBatch= 45298 AvBLen= 28.5
IPart= 1 NShTot= 1539684 NShNF= 1539684 NShFF= 0 NBatch= 56006 AvBLen= 27.5
IPart= 30 NShTot= 1278568 NShNF= 1278568 NShFF= 0 NBatch= 44948 AvBLen= 28.4
IPart= 7 NShTot= 1454146 NShNF= 1454146 NShFF= 0 NBatch= 51489 AvBLen= 28.2
IPart= 53 NShTot= 1197532 NShNF= 1197532 NShFF= 0 NBatch= 41988 AvBLen= 28.5
IPart= 0 NShTot= 1566696 NShNF= 1566696 NShFF= 0 NBatch= 56925 AvBLen= 27.5
IPart= 34 NShTot= 1260560 NShNF= 1260560 NShFF= 0 NBatch= 44423 AvBLen= 28.4
IPart= 5 NShTot= 1476656 NShNF= 1476656 NShFF= 0 NBatch= 52544 AvBLen= 28.1
IPart= 2 NShTot= 1526178 NShNF= 1526178 NShFF= 0 NBatch= 54959 AvBLen= 27.8
IPart= 21 NShTot= 1337094 NShNF= 1337094 NShFF= 0 NBatch= 47322 AvBLen= 28.3
IPart= 9 NShTot= 1440640 NShNF= 1440640 NShFF= 0 NBatch= 50901 AvBLen= 28.3
CoulSu: NxtVal= 61441.
请老师帮我看看，到底是什么地方出了问题，不胜感激。
作者Author: gauss98 时间: 2017-5-7 16:10
将内存设定为实际节点物理内存的一半
不要接近全部
作者Author: landao 时间: 2017-5-7 17:13
服务器节点内存120G，我的设置接近一半啊
作者Author: gauss98 时间: 2017-5-8 11:07
按道理应该没问题，除非还有别人在用内存？
没有别的办法的话再试试降低并行度， nproc=8 试试，
作者Author: sobereva 时间: 2017-5-8 13:19
求助帖绝对不要发到资源分享版，给你移动了
把核数减小，比如10再试
对于你当前的计算能力，能否算得动这么大体系的非谐振，我深表怀疑。
明尼苏达系列等meta泛函算非谐振很烂，见J. Chem. Theory Comput. 2010, 6, 2115–2125
大量信息不要一次贴出来，应当写到一个文本文件里，把文本文件当做附件上传，要不然看着很冗长很费劲，要么把多余的空行删掉并把字号改小点再贴。
作者Author: landao 时间: 2017-5-8 14:12
第一次发帖不懂规矩，谢谢老师。
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