计算化学公社

标题: 同样的输入文件不同的机器上结果不同 [打印本页]

作者
Author: qchem 时间: 2018-6-6 17:21
标题: 同样的输入文件不同的机器上结果不同
%nproc=24
%mem=100GB
%chk=true-cu15-16.chk
#p opt(maxcyc=512,Cartesian) b3lyp/genecp scf(maxcycle=4096)  pop=reg

pom ture cu15

0 1
C                2.63170566 -0.53953260 2.67451201
C                3.50330956 -0.27791236 3.51506536
C                4.54195369 0.04991318 4.50522527
C                3.90785618 0.09350261 5.91658662
H                3.12189368 0.85423060 5.97359520
H                4.67701154 0.33846760 6.65808947
H                3.46987007 -0.87430431 6.18361158
C                5.65277335 -1.02851436 4.45747049
H                5.25175613 -2.01775799 4.70442497
H                6.43264292 -0.78299080 5.18797613
H                6.10612383 -1.07256411 3.46297470
C                5.14821495 1.43255854 4.15916536
H                5.60201212 1.41816313 3.16426259
H                5.92193523 1.68699086 4.89290657
H                4.38166259 2.21464281 4.17698157
C                2.51960904 2.72780069 0.79817921
C                2.95058956 3.89413283 0.80136702
C                3.53944219 5.24463242 0.87365897
C                5.07431075 5.10206473 1.02549485
H                5.53108449 6.09716502 1.08160475
H                5.50815312 4.56528304 0.17560147
H                5.32943525 4.55406524 1.93868140
C                2.94896260 5.98731714 2.09807426
H                1.86296678 6.07858661 2.00854484
H                3.38434046 6.99192289 2.15813168
H                3.18177211 5.45692019 3.02791209
C                3.20854070 6.03333037 -0.41617271
H                2.12686902 6.16163739 -0.52578780
H                3.59266783 5.51813129 -1.30337501
H                3.67080676 7.02626306 -0.36805993
C                2.74069456 0.81484241 -2.49153879
C                3.65560324 0.93816755 -3.31681951
C                4.75045629 1.08426903 -4.28680300
C                5.76085621 -0.07413487 -4.09662879
H                6.21359682 -0.04248408 -3.10209001
H                6.55945162 0.01508959 -4.84231850
H                5.27448931 -1.04679786 -4.22683986
C                5.46268034 2.43840732 -4.04230941
H                4.77266250 3.27691144 -4.18857071
H                6.29278719 2.54838994 -4.75001437
H                5.86079700 2.48590572 -3.02433911
C                4.16887128 1.04376765 -5.72111934
H                3.66269148 0.09227086 -5.91613132
H                4.98015935 1.15673603 -6.44939672
H                3.44914229 1.85442731 -5.87794869
C                2.93628488 -2.30487392 -0.63628385
C                3.91979379 -3.05861684 -0.53811127
C                5.05838768 -3.99604691 -0.53024332
C                4.55005901 -5.39112234 -0.97148756
H                3.80419995 -5.77851676 -0.27028623
H                5.39385771 -6.09045130 -1.00462768
H                4.08848370 -5.35127048 -1.96253379
C                5.66708426 -4.08237199 0.89005857
H                6.04990997 -3.10794699 1.20881431
H                6.49703882 -4.79881540 0.89029661
H                4.92113429 -4.42339424 1.61691777
C                6.13265287 -3.48854691 -1.52384707
H                5.72993549 -3.43089320 -2.54055114
H                6.98163833 -4.18244869 -1.52896616
H                6.49914124 -2.49852297 -1.23814966
C                -0.37667659 -0.86155243 -1.69725119
C                -0.32920333 -1.31163005 -2.85246680
C                -0.23948477 -1.78990211 -4.24659468
C                -1.42339038 -2.73790696 -4.55400607
H                -1.35296970 -3.07248635 -5.59558394
H                -2.38080285 -2.23029094 -4.41303966
H                -1.39931571 -3.62205235 -3.90975043
C                -0.28077153 -0.56899479 -5.19902991
H                -0.22733607 -0.91502412 -6.23791617
H                0.56616309 0.09937873 -5.01181609
H                -1.20304439 0.00517662 -5.07096724
C                1.09702597 -2.55155049 -4.43474245
H                1.16382870 -3.41083494 -3.76125104
H                1.95338679 -1.89542920 -4.24462509
H                1.16150340 -2.91163678 -5.46845170
C                -0.29503790 3.12429998 -1.90274654
C                -1.00083002 3.88569876 -2.59012467
C                -1.68155915 4.89771235 -3.42278499
C                -1.69869574 4.41118233 -4.89313193
H                -0.68020991 4.25887938 -5.26719656
H                -2.18578679 5.16843477 -5.51890939
H                -2.25159991 3.47220338 -4.98281572
C                -3.13149309 5.11520304 -2.92780172
H                -3.61424073 5.88142549 -3.54581869
H                -3.14534139 5.45580966 -1.88769900
H                -3.71273892 4.19178339 -3.01044654
C                -0.88671619 6.22276588 -3.30586919
H                -0.87448548 6.58247962 -2.27212231
H                -1.36113049 6.98682533 -3.93264980
H                0.14741508 6.09393471 -3.64284636
C                -0.45576305 0.80362268 1.77829075
C                -0.66888772 1.37491884 2.86334051
C                -0.82102414 1.95563678 4.21531041
C                -2.26238403 2.48699685 4.40330810
H                -2.48356293 3.28460873 3.68819581
H                -2.36936802 2.88860957 5.41774477
H                -2.99931755 1.68934565 4.26866568
C                -0.53542302 0.84572006 5.25680620
H                -1.25173252 0.02415905 5.15908586
H                -0.62221479 1.26309686 6.26680882
H                0.47331508 0.43862590 5.13352552
C                0.18963412 3.11533447 4.39003335
H                1.22005974 2.75818325 4.28840191
H                0.07137314 3.55291325 5.38825510
H                0.02915874 3.90017207 3.64487668
C                -0.10515459 -3.14320260 1.38576905
C                -0.16961730 -3.47751654 2.60212487
C                -0.07518811 -4.19943018 3.89865674
C                1.23904357 -5.01890141 3.88878149
H                2.11077153 -4.36278691 3.79175872
H                1.25140412 -5.73469041 3.06030342
H                1.32840451 -5.57496635 4.82922544
C                -0.07380833 -3.20928394 5.08418290
H                0.01772421 -3.76881964 6.02240799
H                -1.00354903 -2.63499035 5.11250447
H                0.76951708 -2.51367331 5.01405508
C                -1.29072849 -5.15325867 4.01858586
H                -1.32564231 -5.85794748 3.18085888
H                -2.22753384 -4.58853056 4.04705364
H                -1.20675829 -5.72735368 4.94857515
C                -3.17775496 -2.10137139 0.28359089
C                -3.85876551 -2.91233279 -0.39027344
C                -4.88288365 -3.75583615 -1.04587962
C                -4.98312426 -5.09530967 -0.27413449
H                -5.76204993 -5.71736499 -0.73002597
H                -5.24505391 -4.92925857 0.77666445
H                -4.03525580 -5.64126813 -0.31999651
C                -4.51275022 -4.02654308 -2.52186166
H                -4.42670363 -3.08920283 -3.07812889
H                -5.29935301 -4.63606220 -2.98208049
H                -3.56800488 -4.57370594 -2.59166192
C                -6.23239378 -2.99702064 -0.97612149
H                -6.51995632 -2.79268002 0.06097703
H                -7.01581779 -3.60811237 -1.43887038
H                -6.17113024 -2.04756772 -1.51744199
C                -3.37450676 1.33139499 -0.34573652
C                -4.46411146 1.68628228 0.16171681
C                -5.75859488 2.27476093 0.57242757
C                -6.13097416 3.35980082 -0.46915239
H                -7.08650899 3.81880219 -0.18996674
H                -6.23351527 2.92809602 -1.47028783
H                -5.36759798 4.14324953 -0.50438475
C                -6.84703358 1.17476259 0.60050239
H                -7.81095227 1.62440287 0.86603302
H                -6.60919793 0.40927933 1.34637700
H                -6.95008587 0.69373571 -0.37825148
C                -5.62119755 2.91638441 1.97409384
H                -4.84638202 3.68898450 1.97373199
H                -5.36797608 2.16068193 2.72375584
H                -6.57584828 3.37635508 2.25554649
C                6.13162023 0.48611726 0.13224826
C                7.67133732 0.52182098 -0.02888746
C                -0.13927070 -5.41529363 -1.64617576
C                -0.01791863 -6.75565721 -2.41055948
C                -1.43385249 5.06871068 1.16868126
C                -1.97276895 6.50486159 1.37993134
C                -4.02894060 -1.21866229 3.79579183
C                -4.93859965 -1.40867677 5.03376188
C                -3.81580340 0.46605489 -3.72011633
C                -4.88286205 0.45251577 -4.84245772
Cu                3.70793886 -1.03610924 0.89345736
Cu                3.44400681 1.53042989 -0.61001067
Cu                1.78863248 1.04794697 1.55308987
Cu                1.16308634 -1.58074779 1.90148022
Cu                1.04884974 -3.07474632 -0.29671108
Cu                1.93049062 -0.77098737 -1.43269848
Cu                1.05873284 1.71567110 -2.01377930
Cu                0.68332728 3.40355045 -0.10623083
Cu             -0.40164916 -0.06107863 0.05768687
Cu             -1.99666828 -2.23957421 2.01966425
Cu             -1.62002881 -3.45591204 -0.22094081
Cu             -3.60663506 -0.24020025 1.10495808
Cu             -2.62663384 -0.59749594 -1.28974538
Cu             -2.11468255 1.96156214 -1.82454280
Cu             -1.86670258 2.18362800 0.89733630
O                5.69066413 -0.45221283 0.84138972
O                5.50685134 1.36211261 -0.50897842
O                0.91476034 -4.75082316 -1.52864081
O                -1.30472072 -5.12087344 -1.26844042
O                -0.21286700 4.99072635 0.90048806
O                -2.29057936 4.15329056 1.24812544
O                -4.41254606 -0.35600115 2.96951530
O                -3.02866479 -1.97965128 3.73914325
O                -3.74946531 -0.58993854 -3.04306918
O                -3.16871132 1.53361291 -3.59180381
F                8.01452141 -0.23671941 -1.10341998
F                8.31108515 0.02123334 1.04146847
F                8.13516499 1.76367857 -0.24345543
F                1.19617791 -7.30970775 -2.25807276
F                -0.21065556 -6.53369858 -3.73084470
F                -0.93393808 -7.64943774 -2.00342436
F                -2.25452839 7.05400713 0.17127802
F                -1.06965486 7.29423540 1.98673164
F                -3.09900410 6.52885819 2.11081574
F                -5.56000132 -0.26962093 5.37788275
F                -4.24871583 -1.84252889 6.10211929
F                -5.88396999 -2.33085976 4.74579148
F                -4.97257149 -0.75500671 -5.43069501
F                -4.63086861 1.35790791 -5.80169129
F                -6.09372743 0.74270445 -4.30916102

C F  H O 0
6-31G(d)
****
Cu 0
LanL2DZ
****

Cu 0
LanL2DZ

在E5-2680 v3的机器上

I am not a vegetarian because I love animals;

I am a vegetarian because I hate plants.

-- A. Whitney Brown

Job cpu time: 58 days 2 hours 48 minutes 19.0 seconds.

Elapsed time: 2 days 10 hours 12 minutes 27.6 seconds.

File lengths (MBytes): RWF= 1990 Int= 0 D2E= 0 Chk= 253 Scr= 1

而gold 6149的机器上就算不出来

ITU=***************************

Skip linear search -- no minimum in search direction.

Steepest descent instead of Quadratic search.

Steepest descent step scaled to max of 0.05000.

DSYEV returned Info= 3 IAlg= 2 N= 4 NDim= 4 NE2= 2.

Diagonalization in DiagDN failed.

Error termination via Lnk1e in /home/room/opt/g16/l103.exe at Tue Jun 5 07:04:51 2018.

Job cpu time: 258 days 20 hours 7 minutes 8.0 seconds.

Elapsed time: 10 days 19 hours 32 minutes 50.3 seconds.

File lengths (MBytes): RWF= 1990 Int= 0 D2E= 0 Chk= 239 Scr= 1

都是同一个版本的Gaussian

作者
Author: sobereva 时间: 2018-6-7 03:01
较长的输入文件尽量以上传附件的形式贴
说明两个机子用的Gaussian详细版本号、编译时候对应的指令集
仔细对比输出文件，看什么时候发生分歧、分歧多大等等，尝试推测原因

如果确认是程序bug，或者和硬件存在不兼容性，向Gaussian客服反馈，这样得到的信息最确切

欢迎光临计算化学公社 (http://bbs.keinsci.com/)