a problem with CO.dat test |
- Date: 2007/04/18 12:27
- Name: JessK
Dear Dr. Ozaki,
By testing new patching version using tests in input_example directory, I found that CO.dat test always gives incorrect results. After extensive testing on different computational environment and using different compilers, libraries, compiler options, etc I realized that something wrong in that patched version. More precisely, in that CO.dat test calculation goes in the wrong way after first MD step; on some platforms like Itanium2 it crashed in the begin of MD=2 with error (incorrect argument #6) in dstein which is called by dstevx; on another platforms it just gives 'nan' for most variables. However, this error does not occur in the last "old" (3.2) version, where all tests were passed without any problems. Part of the output is listed below. Does anybody see such problem?
Best wishes,
jk
CO.out (from patched version):
grep SCF CO.out
# SCF or Electronic System
# SCF Order-N
SCF history at MD= 1
OrbOpt= 1 SCF= 1 NormRD= 1.000000000000 Uele= -4.703080016200
OrbOpt= 1 SCF= 2 NormRD= 1.703490542475 Uele= -4.715472087874
OrbOpt= 1 SCF= 3 NormRD= 1.686359364208 Uele= -4.710421951761
OrbOpt= 1 SCF= 4 NormRD= 0.232628866523 Uele= -4.878555266569
OrbOpt= 1 SCF= 5 NormRD= 0.204765433157 Uele= -4.815852775950
OrbOpt= 1 SCF= 6 NormRD= 0.119485069815 Uele= -4.830778782317
OrbOpt= 1 SCF= 7 NormRD= 0.127046399151 Uele= -4.791601334580
OrbOpt= 1 SCF= 8 NormRD= 0.065471596068 Uele= -4.823938372229
OrbOpt= 1 SCF= 9 NormRD= 0.066189585802 Uele= -4.808672808347
OrbOpt= 1 SCF= 10 NormRD= 0.051139892350 Uele= -4.815037318347
OrbOpt= 1 SCF= 11 NormRD= 0.036754588962 Uele= -4.817318456007
OrbOpt= 1 SCF= 12 NormRD= 0.027914639919 Uele= -4.816003522023
OrbOpt= 1 SCF= 13 NormRD= 0.016065138219 Uele= -4.821318032627
OrbOpt= 1 SCF= 14 NormRD= 0.022756454840 Uele= -4.814384637212
OrbOpt= 1 SCF= 15 NormRD= 0.011484759383 Uele= -4.819332595989
OrbOpt= 1 SCF= 16 NormRD= 0.009511986334 Uele= -4.819973049403
OrbOpt= 1 SCF= 17 NormRD= 0.006870531884 Uele= -4.820341872518
OrbOpt= 1 SCF= 18 NormRD= 0.004410398730 Uele= -4.821153370142
OrbOpt= 1 SCF= 19 NormRD= 0.003994408713 Uele= -4.820800159370
OrbOpt= 2 SCF= 20 NormRD= 0.002407921208 Uele= -4.822279133353
OrbOpt= 2 SCF= 21 NormRD= 0.075630076480 Uele= -4.757263318275
OrbOpt= 2 SCF= 22 NormRD= 0.597753102713 Uele= -4.633851292958
OrbOpt= 2 SCF= 23 NormRD= 0.565362193443 Uele= -4.639071503017
OrbOpt= 2 SCF= 24 NormRD= 0.275878284625 Uele= -4.697221137402
OrbOpt= 2 SCF= 25 NormRD= 0.106812519321 Uele= -4.743113698686
OrbOpt= 2 SCF= 26 NormRD= 0.037769600133 Uele= -4.765165509050
OrbOpt= 2 SCF= 27 NormRD= 0.014432999017 Uele= -4.773497736294
OrbOpt= 2 SCF= 28 NormRD= 0.008704788253 Uele= -4.775982524988
OrbOpt= 2 SCF= 29 NormRD= 0.006796965384 Uele= -4.776509904372
OrbOpt= 2 SCF= 30 NormRD= 0.005042051431 Uele= -4.776125558155
OrbOpt= 2 SCF= 31 NormRD= 0.002988865908 Uele= -4.776897986134
OrbOpt= 2 SCF= 32 NormRD= 0.003802342639 Uele= -4.775744372183
OrbOpt= 2 SCF= 33 NormRD= 0.001932921225 Uele= -4.776622601857
OrbOpt= 2 SCF= 34 NormRD= 0.001701230771 Uele= -4.776592704974
OrbOpt= 2 SCF= 35 NormRD= 0.001126202586 Uele= -4.776726817055
OrbOpt= 2 SCF= 36 NormRD= 0.000915037552 Uele= -4.776680661836
OrbOpt= 2 SCF= 37 NormRD= 0.000529091464 Uele= -4.776918205689
OrbOpt= 2 SCF= 38 NormRD= 0.000871749625 Uele= -4.776616217840
OrbOpt= 2 SCF= 39 NormRD= 0.000456185252 Uele= -4.776785575666
OrbOpt= 3 SCF= 40 NormRD= 0.000324197361 Uele= -4.776851015475
OrbOpt= 3 SCF= 41 NormRD= 0.044533702512 Uele= -4.775857372685
OrbOpt= 3 SCF= 42 NormRD= 0.384869020153 Uele= -4.660706467073
OrbOpt= 3 SCF= 43 NormRD= 0.372045742202 Uele= -4.663405028107
OrbOpt= 3 SCF= 44 NormRD= 0.187610080559 Uele= -4.707570099282
OrbOpt= 3 SCF= 45 NormRD= 0.072912396304 Uele= -4.741052564585
OrbOpt= 3 SCF= 46 NormRD= 0.024183620383 Uele= -4.756981549685
OrbOpt= 3 SCF= 47 NormRD= 0.007731340421 Uele= -4.762763320134
OrbOpt= 3 SCF= 48 NormRD= 0.003731251172 Uele= -4.764438078677
OrbOpt= 3 SCF= 49 NormRD= 0.002837059100 Uele= -4.764886947626
OrbOpt= 3 SCF= 50 NormRD= 0.002118203727 Uele= -4.765008609510
OrbOpt= 3 SCF= 51 NormRD= 0.001381227023 Uele= -4.765270983083
OrbOpt= 3 SCF= 52 NormRD= 0.001202413323 Uele= -4.765191272652
OrbOpt= 3 SCF= 53 NormRD= 0.000729741878 Uele= -4.765611024679
OrbOpt= 3 SCF= 54 NormRD= 0.001381853465 Uele= -4.765073097979
OrbOpt= 3 SCF= 55 NormRD= 0.000758429304 Uele= -4.765311503574
OrbOpt= 3 SCF= 56 NormRD= 0.000450203181 Uele= -4.765454076729
OrbOpt= 3 SCF= 57 NormRD= 0.000353392823 Uele= -4.765498967574
OrbOpt= 3 SCF= 58 NormRD= 0.000269576680 Uele= -4.765510679723
OrbOpt= 3 SCF= 59 NormRD= 0.000161455393 Uele= -4.765566102160
SCF history at MD= 2
SCF= 1 NormRD= 1.000000000000 Uele= 0.000000000000
SCF= 2 NormRD= 0.000000000000 Uele= 0.000000000000
SCF history at MD= 3
OrbOpt= 1 SCF= 1 NormRD= 1.000000000000 Uele= -4.349975895632
OrbOpt= 1 SCF= 2 NormRD= 2.361645010161 Uele= -5.568110199935
OrbOpt= 1 SCF= 3 NormRD= 2.359048970019 Uele= -5.560233147313
OrbOpt= 1 SCF= 4 NormRD= 2.356454273948 Uele= -5.552362690368
OrbOpt= 1 SCF= 5 NormRD= 2.145743100393 Uele= -13.498284406722
OrbOpt= 1 SCF= 6 NormRD= 1.690569441796 Uele= -10.171357665778
OrbOpt= 1 SCF= 7 NormRD= 1.315330739077 Uele= -7.542378287782
OrbOpt= 1 SCF= 8 NormRD= 0.952438431678 Uele= -5.336686704438
OrbOpt= 1 SCF= 9 NormRD= 2.080027493059 Uele= -4.761429175220
OrbOpt= 1 SCF= 10 NormRD= 1.679796579456 Uele= -3.933375106500
OrbOpt= 1 SCF= 11 NormRD= 2.114202668479 Uele= -4.857098004790
OrbOpt= 1 SCF= 12 NormRD= 2.115171631954 Uele= -4.839676451545
OrbOpt= 1 SCF= 13 NormRD= 1.029435395055 Uele= -5.563316483450
OrbOpt= 1 SCF= 14 NormRD= 0.794823523224 Uele= -4.095126460376
OrbOpt= 1 SCF= 15 NormRD= 0.807146055120 Uele= -4.664916670179
OrbOpt= 1 SCF= 16 NormRD= 0.774889832128 Uele= -3.947194366932
OrbOpt= 1 SCF= 17 NormRD= 0.736160163241 Uele= -3.994861260134
OrbOpt= 1 SCF= 18 NormRD= 0.724046668990 Uele= -4.005930631848
OrbOpt= 1 SCF= 19 NormRD= 2.357375156898 Uele= -4.981065634283
OrbOpt= 2 SCF= 20 NormRD= 1.180898553446 Uele= -3.902008832770
OrbOpt= 2 SCF= 21 NormRD= 0.774899058214 Uele= -4.362334727292
OrbOpt= 2 SCF= 22 NormRD= 1.401262308485 Uele= -5.963189238137
OrbOpt= 2 SCF= 23 NormRD= 1.398850430334 Uele= -5.956389062396
OrbOpt= 2 SCF= 24 NormRD= 1.396435698958 Uele= -5.949599619666
OrbOpt= 2 SCF= 25 NormRD= 2.153101492978 Uele= -5.158965185747
OrbOpt= 2 SCF= 26 NormRD= 2.021339306770 Uele= -4.891690514579
OrbOpt= 2 SCF= 27 NormRD= 1.945159002890 Uele= -4.771530651422
OrbOpt= 2 SCF= 28 NormRD= 2.030718837525 Uele= -4.903882839288
OrbOpt= 2 SCF= 29 NormRD= 2.967013596112 Uele= -6.483446414799
OrbOpt= 2 SCF= 30 NormRD= 3.441547210250 Uele= -17.667014326900
OrbOpt= 2 SCF= 31 NormRD= 2.506259698025 Uele= -13.580397036484
OrbOpt= 2 SCF= 32 NormRD= 1.717423898444 Uele= -10.145769590474
OrbOpt= 2 SCF= 33 NormRD= 1.017300668776 Uele= -5.837890976994
OrbOpt= 2 SCF= 34 NormRD= 0.763231389898 Uele= -4.453424082056
OrbOpt= 2 SCF= 35 NormRD= 1.204807510734 Uele= -7.286866930894
OrbOpt= 2 SCF= 36 NormRD= 2.174901817137 Uele= -5.230565703243
OrbOpt= 2 SCF= 37 NormRD= 0.836202225480 Uele= -5.156976509794
OrbOpt= 2 SCF= 38 NormRD= 0.815044990617 Uele= -5.086334667905
OrbOpt= 2 SCF= 39 NormRD= 0.748415053277 Uele= -4.871456547881
OrbOpt= 3 SCF= 40 NormRD= 0.663361837130 Uele= -4.597513800327
OrbOpt= 3 SCF= 41 NormRD= 0.701131230189 Uele= -4.222830293385
OrbOpt= 3 SCF= 42 NormRD= 2.070000574236 Uele= -4.741287772690
OrbOpt= 3 SCF= 43 NormRD= 2.066247866411 Uele= -4.735759328380
OrbOpt= 3 SCF= 44 NormRD= 2.062471053629 Uele= -4.730246128757
OrbOpt= 3 SCF= 45 NormRD= 1.689962185597 Uele= -8.777468691246
OrbOpt= 3 SCF= 46 NormRD= 1.510201498730 Uele= -7.850192480437
OrbOpt= 3 SCF= 47 NormRD= 1.087194063153 Uele= -5.787430849700
OrbOpt= 3 SCF= 48 NormRD= 1.858301898871 Uele= -4.494746266537
OrbOpt= 3 SCF= 49 NormRD= 0.712517713174 Uele= -4.565065645523
OrbOpt= 3 SCF= 50 NormRD= 0.697286821669 Uele= -4.478788648097
OrbOpt= 3 SCF= 51 NormRD= 0.713524631773 Uele= -4.442008604376
OrbOpt= 3 SCF= 52 NormRD= 0.736402477755 Uele= -4.390794962399
OrbOpt= 3 SCF= 53 NormRD= 0.806036519773 Uele= -4.228889506676
OrbOpt= 3 SCF= 54 NormRD= 0.648681719578 Uele= -4.354748657584
OrbOpt= 3 SCF= 55 NormRD= 0.310286549122 Uele= -4.462357997200
OrbOpt= 3 SCF= 56 NormRD= 1.452624508091 Uele= -4.418024121146
OrbOpt= 3 SCF= 57 NormRD= 1.532139916357 Uele= -4.442322415252
OrbOpt= 3 SCF= 58 NormRD= 0.898466502171 Uele= -4.434897781832
OrbOpt= 3 SCF= 59 NormRD= 0.711056907137 Uele= -4.350633982913
OrbOpt= 4 SCF= 60 NormRD= 0.774853325373 Uele= -4.268892036559
OrbOpt= 4 SCF= 61 NormRD= 0.506408770663 Uele= -4.469060404518
OrbOpt= 4 SCF= 62 NormRD= 2.233782347250 Uele= -5.214210892647
OrbOpt= 4 SCF= 63 NormRD= 2.230921089064 Uele= -5.207828195587
OrbOpt= 4 SCF= 64 NormRD= 2.228056054146 Uele= -5.201453280855
OrbOpt= 4 SCF= 65 NormRD= 1.956122283603 Uele= -11.659773971257
OrbOpt= 4 SCF= 66 NormRD= 1.676598036641 Uele= -9.804350639989
OrbOpt= 4 SCF= 67 NormRD= 1.438089761912 Uele= -8.270227988751
OrbOpt= 4 SCF= 68 NormRD= 0.938044566184 Uele= -5.533030885766
OrbOpt= 4 SCF= 69 NormRD= 2.338590111230 Uele= -5.589017590172
OrbOpt= 4 SCF= 70 NormRD= 2.117565900759 Uele= -4.989921547160
OrbOpt= 4 SCF= 71 NormRD= 0.850766262291 Uele= -5.165702647395
OrbOpt= 4 SCF= 72 NormRD= 0.849374089068 Uele= -5.135336139370
OrbOpt= 4 SCF= 73 NormRD= 0.784702300112 Uele= -4.844971510858
OrbOpt= 4 SCF= 74 NormRD= 1.151514699806 Uele= -4.234398838005
OrbOpt= 4 SCF= 75 NormRD= 1.784044475851 Uele= -4.445143484588
OrbOpt= 4 SCF= 76 NormRD= 0.734587493480 Uele= -4.610216085054
OrbOpt= 4 SCF= 77 NormRD= 0.762433913795 Uele= -4.833824441099
OrbOpt= 4 SCF= 78 NormRD= 0.684654043580 Uele= -4.634871928011
OrbOpt= 4 SCF= 79 NormRD= 0.579021715271 Uele= -4.569665857966
OrbOpt= 5 SCF= 80 NormRD= 0.578720263347 Uele= -4.568382214260
OrbOpt= 5 SCF= 81 NormRD= 1.813477047821 Uele= -4.431677070004
OrbOpt= 5 SCF= 82 NormRD= 2.508110721649 Uele= -15.964013562132
OrbOpt= 5 SCF= 83 NormRD= 2.240438383031 Uele= -14.120230509724
OrbOpt= 5 SCF= 84 NormRD= 2.000590350967 Uele= -12.457477616100
OrbOpt= 5 SCF= 85 NormRD= 1.952972130706 Uele= -4.386733317042
OrbOpt= 5 SCF= 86 NormRD= 1.221125417304 Uele= -6.840708589823
OrbOpt= 5 SCF= 87 NormRD= 1.209424804240 Uele= -6.785583315943
OrbOpt= 5 SCF= 88 NormRD= 1.003557702073 Uele= -5.560436592624
OrbOpt= 5 SCF= 89 NormRD= 0.876646858172 Uele= -4.763772324222
OrbOpt= 5 SCF= 90 NormRD= 0.944093025440 Uele= -5.206236392319
OrbOpt= 5 SCF= 91 NormRD= 0.849465012405 Uele= -4.197407212601
OrbOpt= 5 SCF= 92 NormRD= 2.588413605863 Uele= -6.109610757017
OrbOpt= 5 SCF= 93 NormRD= 2.054023192634 Uele= -4.831002750598
OrbOpt= 5 SCF= 94 NormRD= 1.115704948505 Uele= -6.349162859663
OrbOpt= 5 SCF= 95 NormRD= 0.905250854001 Uele= -5.044766829320
OrbOpt= 5 SCF= 96 NormRD= 0.944207177259 Uele= -5.251027689884
OrbOpt= 5 SCF= 97 NormRD= 0.942742410965 Uele= -5.257177962443
OrbOpt= 5 SCF= 98 NormRD= 1.114872732483 Uele= -6.342335057265
OrbOpt= 5 SCF= 99 NormRD= 0.772147629514 Uele= -4.345040821946
OrbOpt= 6 SCF= 100 NormRD= 2.506759589512 Uele= -5.834138490335
OrbOpt= 6 SCF= 101 NormRD= 2.454413482098 Uele= -5.981548714285
OrbOpt= 6 SCF= 102 NormRD= 2.486692972121 Uele= -15.861190144090
OrbOpt= 6 SCF= 103 NormRD= 2.475709264910 Uele= -15.787196629982
OrbOpt= 6 SCF= 104 NormRD= 2.464773741771 Uele= -15.713421557641
OrbOpt= 6 SCF= 105 NormRD= 2.226276931143 Uele= -5.011476552343
OrbOpt= 6 SCF= 106 NormRD= 1.259280656418 Uele= -6.924342236974
OrbOpt= 6 SCF= 107 NormRD= 1.259641352558 Uele= -6.906557697018
OrbOpt= 6 SCF= 108 NormRD= 0.890346399287 Uele= -4.868283326081
OrbOpt= 6 SCF= 109 NormRD= 0.890219495742 Uele= -4.904663220116
OrbOpt= 6 SCF= 110 NormRD= 1.160552395305 Uele= -6.270610363491
OrbOpt= 6 SCF= 111 NormRD= 2.119386570265 Uele= -4.765864788123
OrbOpt= 6 SCF= 112 NormRD= 1.774088718987 Uele= -4.036440286816
OrbOpt= 6 SCF= 113 NormRD= 1.689402894977 Uele= -3.911073932626
OrbOpt= 6 SCF= 114 NormRD= 0.890415468333 Uele= -3.810511955941
OrbOpt= 6 SCF= 115 NormRD= 0.719003788488 Uele= -3.914619503466
OrbOpt= 6 SCF= 116 NormRD= 1.829241043732 Uele= -4.075187856260
OrbOpt= 6 SCF= 117 NormRD= 1.853097850732 Uele= -4.151165189889
OrbOpt= 6 SCF= 118 NormRD= 0.592013138920 Uele= -4.201796069031
OrbOpt= 6 SCF= 119 NormRD= 0.698594129155 Uele= -3.863629890423
SCF history at MD= 4
SCF= 1 NormRD= 1.000000000000 Uele= -2.853395448088
SCF= 2 NormRD= nan Uele= 0.000000000000
SCF= 3 NormRD= nan Uele= 0.000000000000
...
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xyz-coordinates (Ang) and forces (Hartree/Bohr)
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<coordinates.forces
2
1 O nan nan nan nan nan nan
2 C nan nan nan nan nan nan
coordinates.forces>
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Re: a problem with CO.dat test