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标题: G09 在linux上运行了19天，最终还是报错了 [打印本页]
作者Author: cibaouc 时间: 2020-3-15 16:12
标题: G09 在linux上运行了19天，最终还是报错了
g09 在linux上运行了19天，最后还是报错了！.rwf 文件最大到了3740G。这个计算前后已经尝试了两个月，还是没有搞定，请高手指点！运行脚本：
#!/bin/csh -fx
#PBS -S /bin/csh -V
#PBS -r n
#PBS -l nodes=1:ppn=1
#PBS -l walltime=2300:59:00
#PBS -N WRF_700
#PBS -j oe
#PBS -q hpca
#export g09root=/home/lyl/WORK4/zhaodc/yjj/
#source ${g09root}/g09/bsd/g09.profile
#export GAUSS_SCRDIR=${g09root}/BA/
#limit coredumpsize 1000000
#limit stacksize unlimited
cd /home/lyl/WORK4/zhaodc/yjj/BA/
g09 Ba700.gjf |& tee g09_700.log
报错信息为：
Error: segmentation violation, address not mapped to object
rax 00002afd22862a30, rbx 00000000c21d49c1, rcx fffffffe10ea4e00
rdx 00002b0362822a30, rsp 00007ffed95ff840, rbp 00007ffed95ffb10
rsi 00002afd22862a30, rdi fffffffe10ea4e08, r8 00002b0362822a30
r9 0000000000000000, r10 0000000000000000, r11 0000000000000000
r12 00002b0362822a30, r13 fffffffe10ea4e08, r14 00000000c21d49c1
r15 00000000c21d49c1
--- traceback not available
下面是Ba700.gjf文件内容：
%mem=50GB
# mp2/cc-pvdz geom=connectivity polar
Title Card Required
0 1
C -39.82620000 3.06240000 4.38790000
C -39.22020000 1.64680000 4.38870000
C -37.69120000 1.46370000 4.38970000
C -36.76810000 2.69640000 4.38570000
C -37.37400000 4.11210000 4.37960000
C -38.90320000 4.29500000 4.38320000
C -36.45090000 5.34470000 4.36990000
C -34.92190000 5.16160000 4.36780000
C -34.31590000 3.74590000 4.37670000
C -35.23900000 2.51330000 4.38540000
C -32.78690000 3.56290000 4.37610000
C -31.86390000 4.79540000 4.36550000
C -32.46980000 6.21120000 4.35540000
C -33.99890000 6.39420000 4.35650000
C -37.08530000 0.04800000 4.39210000
C -38.00830000 -1.18470000 4.38930000
C -39.53740000 -1.00160000 4.38530000
C -40.14340000 0.41420000 4.38660000
C -35.55630000 -0.13520000 4.39460000
C -34.63310000 1.09750000 4.39230000
C -33.10400000 0.91450000 4.39260000
C -32.18090000 2.14720000 4.38470000
C -30.33470000 4.61220000 4.36450000
C -29.72880000 3.19650000 4.37290000
C -30.65180000 1.96400000 4.38310000
C -40.46040000 -2.23430000 4.37900000
C -39.85430000 -3.65000000 4.37530000
C -38.32520000 -3.83310000 4.37760000
C -37.40230000 -2.60050000 4.38630000
C -35.87330000 -2.78350000 4.38850000
C -34.95020000 -1.55090000 4.39510000
C -33.42120000 -1.73400000 4.39610000
C -32.49800000 -0.50120000 4.39620000
C -30.96900000 -0.68430000 4.39480000
C -30.04590000 0.54840000 4.38930000
C -28.51680000 0.36530000 4.38610000
C -27.59360000 1.59790000 4.37730000
C -28.19970000 3.01350000 4.37050000
C -37.71950000 -5.24880000 4.36840000
C -36.19030000 -5.43180000 4.36690000
C -35.26720000 -4.19930000 4.37970000
C -33.73820000 -4.38220000 4.38020000
C -32.81510000 -3.14960000 4.39050000
C -31.28600000 -3.33270000 4.39040000
C -30.36300000 -2.10000000 4.39420000
C -28.83400000 -2.28310000 4.39250000
C -27.91090000 -1.05040000 4.38980000
C -35.58430000 -6.84750000 4.35020000
C -34.05530000 -7.03060000 4.34980000
C -33.13220000 -5.79800000 4.36700000
C -31.60310000 -5.98100000 4.36980000
C -30.67990000 -4.74850000 4.38250000
C -29.15080000 -4.93170000 4.38460000
C -28.22800000 -3.69890000 4.39030000
H -40.95810000 3.19790000 4.38960000
H -39.35190000 5.34310000 4.38110000
H -36.89940000 6.39270000 4.36370000
H -31.78640000 7.12360000 4.34800000
H -34.44750000 7.44220000 4.34980000
H -41.27540000 0.54980000 4.38600000
H -29.65130000 5.52460000 4.35660000
H -41.59230000 -2.09880000 4.37600000
H -40.53760000 -4.56250000 4.36990000
H -26.46170000 1.46240000 4.37490000
H -27.51650000 3.92610000 4.36290000
H -38.40280000 -6.16110000 4.36110000
H -26.77900000 -1.18590000 4.38910000
H -36.26770000 -7.75980000 4.33900000
H -33.60660000 -8.07840000 4.33810000
H -31.15450000 -7.02890000 4.36120000
H -28.70220000 -5.97970000 4.38120000
H -27.09610000 -3.83430000 4.39150000
1 2 1.0 6 2.0 55 1.0
2 3 1.0 18 2.0
3 4 1.0 15 2.0
4 5 1.0 10 2.0
5 6 1.0 7 2.0
6 56 1.0
7 8 1.0 57 1.0
8 9 1.0 14 2.0
9 10 1.0 11 2.0
10 20 1.0
11 12 1.0 22 1.0
12 13 2.0 23 1.0
13 14 1.0 58 1.0
14 59 1.0
15 16 1.0 19 1.0
16 17 1.0 29 2.0
17 18 1.0 26 2.0
18 60 1.0
19 20 1.0 31 2.0
20 21 2.0
21 22 1.0 33 1.0
22 25 2.0
23 24 2.0 61 1.0
24 25 1.0 38 1.0
25 35 1.0
26 27 1.0 62 1.0
27 28 2.0 63 1.0
28 29 1.0 39 1.0
29 30 1.0
30 31 1.0 41 2.0
31 32 1.0
32 33 1.0 43 2.0
33 34 2.0
34 35 1.0 45 1.0
35 36 2.0
36 37 1.0 47 1.0
37 38 2.0 64 1.0
38 65 1.0
39 40 2.0 66 1.0
40 41 1.0 48 1.0
41 42 1.0
42 43 1.0 50 2.0
43 44 1.0
44 45 2.0 52 1.0
45 46 1.0
46 47 2.0 54 1.0
47 67 1.0
48 49 2.0 68 1.0
49 50 1.0 69 1.0
50 51 1.0
51 52 2.0 70 1.0
52 53 1.0
53 54 2.0 71 1.0
54 72 1.0
55
56
57
58
59
下面是输出内容：
Entering Gaussian System, Link 0=g09
Input=Ba700.gjf
Output=Ba700.log
Initial command:
/home/lyl/WORK4/zhaodc/yjj//g09/l1.exe /home/lyl/WORK4/zhaodc/yjj//BA/Gau-16321.inp -scrdir=/home/lyl/WORK4/zhaodc/yjj//BA/
Entering Link 1 = /home/lyl/WORK4/zhaodc/yjj//g09/l1.exe PID= 16323.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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 09, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: EM64L-G09RevB.01 12-Aug-2010
25-Feb-2020
******************************************
%mem=50GB
-------------------------------------
# mp2/cc-pvdz geom=connectivity polar
-------------------------------------
1/38=1,57=2/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=9,16=1,25=1,30=1,71=2/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,8=1,10=1,19=10,30=-1/1;
9/15=5,16=-3/6;
10/6=2,13=10,21=1/2;
8/6=4,8=1,10=1,19=10,30=-1/11,4;
10/5=1,20=4/2;
11/12=2,14=10,16=1,17=2,28=-2,32=3,42=3/12;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -39.8262 3.0624 4.3879
C -39.2202 1.6468 4.3887
C -37.6912 1.4637 4.3897
C -36.7681 2.6964 4.3857
C -37.374 4.1121 4.3796
C -38.9032 4.295 4.3832
C -36.4509 5.3447 4.3699
C -34.9219 5.1616 4.3678
C -34.3159 3.7459 4.3767
C -35.239 2.5133 4.3854
C -32.7869 3.5629 4.3761
C -31.8639 4.7954 4.3655
C -32.4698 6.2112 4.3554
C -33.9989 6.3942 4.3565
C -37.0853 0.048 4.3921
C -38.0083 -1.1847 4.3893
C -39.5374 -1.0016 4.3853
C -40.1434 0.4142 4.3866
C -35.5563 -0.1352 4.3946
C -34.6331 1.0975 4.3923
C -33.104 0.9145 4.3926
C -32.1809 2.1472 4.3847
C -30.3347 4.6122 4.3645
C -29.7288 3.1965 4.3729
C -30.6518 1.964 4.3831
C -40.4604 -2.2343 4.379
C -39.8543 -3.65 4.3753
C -38.3252 -3.8331 4.3776
C -37.4023 -2.6005 4.3863
C -35.8733 -2.7835 4.3885
C -34.9502 -1.5509 4.3951
C -33.4212 -1.734 4.3961
C -32.498 -0.5012 4.3962
C -30.969 -0.6843 4.3948
C -30.0459 0.5484 4.3893
C -28.5168 0.3653 4.3861
C -27.5936 1.5979 4.3773
C -28.1997 3.0135 4.3705
C -37.7195 -5.2488 4.3684
C -36.1903 -5.4318 4.3669
C -35.2672 -4.1993 4.3797
C -33.7382 -4.3822 4.3802
C -32.8151 -3.1496 4.3905
C -31.286 -3.3327 4.3904
C -30.363 -2.1 4.3942
C -28.834 -2.2831 4.3925
C -27.9109 -1.0504 4.3898
C -35.5843 -6.8475 4.3502
C -34.0553 -7.0306 4.3498
C -33.1322 -5.798 4.367
C -31.6031 -5.981 4.3698
C -30.6799 -4.7485 4.3825
C -29.1508 -4.9317 4.3846
C -28.228 -3.6989 4.3903
H -40.9581 3.1979 4.3896
H -39.3519 5.3431 4.3811
H -36.8994 6.3927 4.3637
H -31.7864 7.1236 4.348
H -34.4475 7.4422 4.3498
H -41.2754 0.5498 4.386
H -29.6513 5.5246 4.3566
H -41.5923 -2.0988 4.376
H -40.5376 -4.5625 4.3699
H -26.4617 1.4624 4.3749
H -27.5165 3.9261 4.3629
H -38.4028 -6.1611 4.3611
H -26.779 -1.1859 4.3891
H -36.2677 -7.7598 4.339
H -33.6066 -8.0784 4.3381
H -31.1545 -7.0289 4.3612
H -28.7022 -5.9797 4.3812
H -27.0961 -3.8343 4.3915
Stoichiometry C54H18
Framework group C1[X(C54H18)]
Deg. of freedom 210
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -6.042462 -2.923523 -0.007755
2 6 0 -5.329147 -1.558847 -0.008555
3 6 0 -3.790582 -1.494152 -0.009555
4 6 0 -2.965248 -2.794339 -0.005555
5 6 0 -3.678472 -4.159123 0.000545
6 6 0 -5.217220 -4.223603 -0.003055
7 6 0 -2.853130 -5.459210 0.010245
8 6 0 -1.314566 -5.394515 0.012345
9 6 0 -0.601243 -4.029739 0.003445
10 6 0 -1.426584 -2.729651 -0.005255
11 6 0 0.937314 -3.965143 0.004045
12 6 0 1.762563 -5.265123 0.014645
13 6 0 1.049332 -6.630006 0.024745
14 6 0 -0.489324 -6.694595 0.023645
15 6 0 -3.077359 -0.129368 -0.011955
16 6 0 -3.902592 1.170811 -0.009155
17 6 0 -5.441257 1.106123 -0.005155
18 6 0 -6.154587 -0.258752 -0.006455
19 6 0 -1.538786 -0.064573 -0.014455
20 6 0 -0.713353 -1.364768 -0.012155
21 6 0 0.825304 -1.300180 -0.012455
22 6 0 1.650637 -2.600367 -0.004555
23 6 0 3.301335 -5.200343 0.015645
24 6 0 4.014559 -3.835560 0.007245
25 6 0 3.189309 -2.535580 -0.002955
26 6 0 -6.266491 2.406303 0.001145
27 6 0 -5.553068 3.771071 0.004845
28 6 0 -4.014404 3.835759 0.002545
29 6 0 -3.189262 2.535687 -0.006155
30 6 0 -1.650705 2.600283 -0.008355
31 6 0 -0.825363 1.300195 -0.014955
32 6 0 0.713201 1.364891 -0.015955
33 6 0 1.538627 0.064596 -0.016055
34 6 0 3.077191 0.129291 -0.014655
35 6 0 3.902525 -1.170896 -0.009155
36 6 0 5.441189 -1.106208 -0.005955
37 6 0 6.266630 -2.406303 0.002845
38 6 0 5.553215 -3.770972 0.009645
39 6 0 -3.301380 5.200558 0.011745
40 6 0 -1.762623 5.265139 0.013245
41 6 0 -0.937274 3.965150 0.000445
42 6 0 0.601275 4.029647 -0.000055
43 6 0 1.426616 2.729559 -0.010355
44 6 0 2.965281 2.794247 -0.010255
45 6 0 3.790514 1.494067 -0.014055
46 6 0 5.329079 1.558763 -0.012355
47 6 0 6.154413 0.258575 -0.009655
48 6 0 -1.049300 6.629914 0.029945
49 6 0 0.489264 6.694610 0.030345
50 6 0 1.314606 5.394522 0.013145
51 6 0 2.853262 5.459110 0.010345
52 6 0 3.678711 4.159115 -0.002355
53 6 0 5.217383 4.223902 -0.004455
54 6 0 6.042410 2.923638 -0.010155
55 1 0 -7.181439 -2.971370 -0.009455
56 1 0 -5.745376 -5.233998 -0.000955
57 1 0 -3.381079 -6.469521 0.016445
58 1 0 1.660369 -7.592370 0.032145
59 1 0 -1.017372 -7.704897 0.030345
60 1 0 -7.293672 -0.306691 -0.005855
61 1 0 3.912372 -6.162707 0.023545
62 1 0 -7.405468 2.358456 0.004145
63 1 0 -6.163997 4.733527 0.010245
64 1 0 7.405607 -2.358457 0.005245
65 1 0 6.164037 -4.733519 0.017245
66 1 0 -3.912324 6.162814 0.019045
67 1 0 7.293390 0.306422 -0.008955
68 1 0 -1.660344 7.592178 0.041145
69 1 0 1.017397 7.704705 0.042045
70 1 0 3.381303 6.469313 0.018945
71 1 0 5.745431 5.234205 -0.001055
72 1 0 7.181379 2.971385 -0.011355
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0562889 0.0562865 0.0281442
Standard basis: CC-pVDZ (5D, 7F)
There are 846 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
846 basis functions, 1908 primitive gaussians, 900 cartesian basis functions
171 alpha electrons 171 beta electrons
nuclear repulsion energy 5937.3820508339 Hartrees.
NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T
One-electron integrals computed using PRISM.
NBasis= 846 RedAO= T NBF= 846
NBsUse= 846 1.00D-06 NBFU= 846
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
SCF Done: E(RHF) = -2054.85079135 A.U. after 14 cycles
Convg = 0.9317D-08 -V/T = 2.0105
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 55 846
NBasis= 846 NAE= 171 NBE= 171 NFC= 54 NFV= 0
NROrb= 792 NOA= 117 NOB= 117 NVA= 675 NVB= 675
**** Warning!!: The largest alpha MO coefficient is 0.28878323D+02
Disk-based method using ON**2 memory for117 occupieds at a time.
Permanent disk used for amplitudes= 16629279750 words.
Estimated scratch disk usage=106452718816 words.
Actual scratch disk usage=100102018272 words.
JobTyp=1 Pass 1: I= 55 to 171 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4886193404D+00 E2= -0.1033109006D+01
alpha-beta T2 = 0.2258350295D+01 E2= -0.5173713832D+01
beta-beta T2 = 0.4886193404D+00 E2= -0.1033109006D+01
ANorm= 0.2058054658D+01
E2 = -0.7239931845D+01 EUMP2 = -0.20620907231978D+04
Differentiating once with respect to electric field.
with respect to dipole field.
Electric field/nuclear overlap derivatives assumed to be zero.
There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0.
3 vectors produced by pass 0 Test12= 3.85D-12 3.33D-08 XBig12= 1.11D+03 1.49D+01.
AX will form 3 AO Fock derivatives at one time.
3 vectors produced by pass 1 Test12= 3.85D-12 3.33D-08 XBig12= 7.09D+01 1.08D+00.
3 vectors produced by pass 2 Test12= 3.85D-12 3.33D-08 XBig12= 1.12D+01 8.43D-01.
3 vectors produced by pass 3 Test12= 3.85D-12 3.33D-08 XBig12= 2.22D+00 2.28D-01.
3 vectors produced by pass 4 Test12= 3.85D-12 3.33D-08 XBig12= 5.57D-01 1.50D-01.
3 vectors produced by pass 5 Test12= 3.85D-12 3.33D-08 XBig12= 1.43D-01 6.89D-02.
3 vectors produced by pass 6 Test12= 3.85D-12 3.33D-08 XBig12= 1.39D-02 1.77D-02.
3 vectors produced by pass 7 Test12= 3.85D-12 3.33D-08 XBig12= 3.94D-03 1.08D-02.
3 vectors produced by pass 8 Test12= 3.85D-12 3.33D-08 XBig12= 5.57D-04 2.95D-03.
3 vectors produced by pass 9 Test12= 3.85D-12 3.33D-08 XBig12= 4.61D-05 9.72D-04.
3 vectors produced by pass 10 Test12= 3.85D-12 3.33D-08 XBig12= 1.31D-05 5.56D-04.
3 vectors produced by pass 11 Test12= 3.85D-12 3.33D-08 XBig12= 2.10D-06 2.96D-04.
3 vectors produced by pass 12 Test12= 3.85D-12 3.33D-08 XBig12= 2.02D-07 4.46D-05.
3 vectors produced by pass 13 Test12= 3.85D-12 3.33D-08 XBig12= 3.69D-08 2.68D-05.
3 vectors produced by pass 14 Test12= 3.85D-12 3.33D-08 XBig12= 1.35D-09 3.53D-06.
3 vectors produced by pass 15 Test12= 3.85D-12 3.33D-08 XBig12= 1.32D-10 1.52D-06.
3 vectors produced by pass 16 Test12= 3.85D-12 3.33D-08 XBig12= 2.17D-11 5.49D-07.
3 vectors produced by pass 17 Test12= 3.85D-12 3.33D-08 XBig12= 2.41D-12 3.79D-07.
2 vectors produced by pass 18 Test12= 3.85D-12 3.33D-08 XBig12= 5.11D-13 2.10D-07.
2 vectors produced by pass 19 Test12= 3.85D-12 3.33D-08 XBig12= 2.00D-13 1.52D-07.
1 vectors produced by pass 20 Test12= 3.85D-12 3.33D-08 XBig12= 2.76D-14 3.74D-08.
Inverted reduced A of dimension 59 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
MDV= 6710886400.
Form MO integral derivatives with frozen-active canonical formalism.
Discarding MO integrals.
Reordered first order wavefunction length = 26645861250
In DefCFB: NBatch= 1 ICI=171 ICA=675 LFMax=113
Large arrays: LIAPS= 87884595000 LIARS= 1558237500 words.
Semi-Direct transformation.
ModeAB= 4 MOrb= 171 LenV= 6694659865
LASXX= 44668924380 LTotXX= 44668924380 LenRXX= 89594949141
LTotAB= 44926024761 MaxLAS= 30701018520 LenRXY= 0
NonZer=134263873521 LenScr=268544573440 LnRSAI= 30701018520
LnScr1= 61406707712 LExtra= 0 Total= 450247248813
MaxDsk= -1 SrtSym= T ITran= 4
JobTyp=0 Pass 1: I= 1 to 171.
SymMOI: orbitals are not symmetric.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4886193402D+00 E2= -0.1033109006D+01
alpha-beta T2 = 0.2258350291D+01 E2= -0.5173713829D+01
beta-beta T2 = 0.4886193402D+00 E2= -0.1033109006D+01
ANorm= 0.2910528809D+01
E2 = -0.7239931841D+01 EUMP2 = -0.20620907231942D+04
IDoAtm=11111111111111111111111111111111111111111111111111
IDoAtm=1111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
作者Author: lijiayisjtu 时间: 2020-3-15 16:24
mp2/cc-pvdz ？ 70多个个原子 ？
作者Author: Jasminer 时间: 2020-3-15 16:54
资源不行算不动就要“将就”，比如换软件加ri。
我个人的原则是一个单点超过3天的计算绝对不做。
作者Author: niobium 时间: 2020-3-15 16:54
本帖最后由 niobium 于 2020-3-15 16:57 编辑
哦，是要算极化率。硬盘不够用
作者Author: snljty 时间: 2020-3-15 17:35
本帖最后由 snljty 于 2020-3-15 19:24 编辑
这个计算级别不合适，就算算出来结果也没意义。
没有弥散函数的基组算极化率完全不能接受。
这么大体系就算有对称性，也不适合用Gaussian算。这个体系对MP2还是偏大。这么大的体系用wB97等泛函就行了。基组一定要带弥散。jul-cc-pVDZ，基本不能再低了。这计算量也不小。
还发现了一个问题，你的体系明显是D6h点群的，你稍微微调一下坐标改成D6h多好，居然用C1点群计算，白白浪费了Gaussian能利用对称性的优势和大量的计算量。
作者Author: alonewolfyang 时间: 2020-3-15 19:18
先不管计算级别是否合适，我就不明白你为啥要ppn=1，你内存都可以调用50G，难到机子CPU只有一个核(线程)？
作者Author: liyuanhe211 时间: 2020-3-15 20:09
本帖最后由 liyuanhe211 于 2020-3-15 23:34 编辑
“尝试了两个月” 不是这么尝试的。。。这么搞叫“尝试了三四次，每次半小时，然后干等了两个月。
真“尝试了两个月”应该先用几个小一些的体系感受一下计算时间、计算空间的实际复杂度是怎么增长的，不同方法的复杂度和精度有多大差异，然后根据这些信息推算一下你的大体系选什么方法比较合理、实际，最后才执行计算。
作者Author: lijiayisjtu 时间: 2020-3-16 09:01
老哥 加油，稳了
作者Author: cibaouc 时间: 2020-3-16 09:28
之前设置的ppn=12，一直报内存不够！服务器的最大内存是64G，即使用到最大还是不够
作者Author: 量化新人 时间: 2020-3-16 09:37
MP2算这么多原子
作者Author: sobereva 时间: 2020-3-16 11:14
这属于完全没有计算常识，纯粹瞎算浪费计算资源，即便算完了，这数据也没有丝毫意义
计算(超)极化率必须带充分的弥散函数，下文已经说得明确了
谈谈量子化学中基组的选择
http://sobereva.com/336（http://bbs.keinsci.com/thread-3545-1-1.html）
仔细看上文之前不要做任何计算，否则全都是白算
本来体系就挺大，polar任务耗时就高，居然还用MP2，更是瞎糟蹋时间。用个CAM-B3LYP之类泛函就完了。
继续瞎算下去只能坐等延期毕业。没有基本常识情况下做的计算不要期望有一丝可能能拿来发表文章、有实际意义。
作者Author: abin 时间: 2020-3-17 14:33
十分赞同你的观点。
就如同开一个生产线，测试也不做，上来就直接批量生产，这是哪路神仙教的啊？
之前一个新同学算一个有机分子，大概40个左右原子。
问我有什么建议？
我说，先优化结构，看看FMO，以及基于S0结构的激发态能级。
大体用B3LYP/6-31G(d)看看，再考虑后续的。
我写了输入文件，标注了每一步的输入文件，
告诉清楚，只需要回去替换为自己分子坐标就可以。
结果，过了一个多月，我问弄的咋样了？
回复我依旧在算。
我十分惊讶，我说我看看。
结果，输入文件中的B3LYP/6-31G(d)被修改为B3LYP/aug-cc-pV6Z。
问，为何修改基组？
回复，这样不就能多算些时间了吗？我就可以多玩会儿啊。
我无言以对。
以上都是真事。因为是根据记忆复述，对方的回复之语不确定是100%原话，但是意思肯定没有偏差。
作者Author: liyuanhe211 时间: 2020-3-17 16:47
我曾经不理解为什么还会有人默认就是类似这样的思路，直到身边出现了类似脑回路的人。气的不知道该说什么，干脆再也不理了。
作者Author: cibaouc 时间: 2020-3-20 12:04
谢谢您的建议！这个计算是对一系列不同大小的构型进行计算，之前小一点的体系都很快计算完成了，就剩最后这一个最大的体系却一直算不出来，但是同一个系列的计算又得用相同的条件计算才能进行比较，所以才和这个大体系死磕
作者Author: xuhj199508 时间: 2020-3-20 12:13
那为何不转变一下思路：既然大体系算不出来，小体系算得快，那就调整大体系的计算方法，然后再回过头去把所有小体系以同样方法再算一遍。
作者Author: cibaouc 时间: 2020-3-20 12:14
大神您好，我拜读过您的帖子，我知道需要加弥散函数计算极化率才有意义，但是不加弥散都一直算不过，所以担心加了弥散更是算不出来了。
如果换DFT方法，CAM-B3LYP是直接在脚本上的B3LYP前面加上CAM-就可以吗？文章以实验为主，这个性质是后来建议加的，之前没算过，非常抱歉问您这么简单的问题。恳请您帮我解答一下，非常感谢！
作者Author: zjxitcc 时间: 2020-3-20 13:36
那叫输入文件，不叫脚本。“B3LYP前面加上CAM-就可以吗”是这样没错，但其实你交个任务30s就可自行获取答案。。
作者Author: sobereva 时间: 2020-3-22 15:29
因为这个，你就不加弥散，就算最后算出来了又有何意义？结果完全没法用
不要用“算不出来”这种描述，应当去从原理上去思考。
大体系MP2做polar任务根本没戏
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