Subject: Spartan job failure

From: Konstantin Momot <[email-masked]>
Date: Fri, 10 May 1996 10:45:16 +42000

Dear Netters, 

I am trying to run a single point energy calculation on a 
metalloporphyrin complex using PM3(tm).  The molecule contains 137 atoms, 
see attached output file.  The job crashes for no apparent reason after 
some time that may range from 1hr to several hrs of CPU time.  This is 
what the directory looks like after the crash: 

total 37
-rw-r--r--   1 momot    user         444 May  9 13:54 _spartan
-rw-r--r--   1 momot    user           0 May  9 18:39 info
-rw-r--r--   1 momot    user        9458 May  9 18:39 input
-rw-r--r--   1 momot    user        7866 May  9 18:39 output
-rw-r--r--   1 momot    user          25 May  9 18:39 propin

The output file is attached.  Any ideas about what's going on, or how to 
identify the reason of the crash ? 

Thanks in advance for your replies,

Konstantin Momot

[email-masked] 
http://aruba.ccit.arizona.edu/~momot/research.html 

SPARTAN SEMIEMPIRICAL PROGRAM:  SGI/IRIX4  Release 4.0.1a                      
  (Job run on iris3)

  TMP CRYSTAL STRUCTURE                                                      

  Calculation started: Thu May  9 18:39:52 1996

  Run type: Single point energy
  Model: UHF/PM3   
  Number of shells: 211
   137 S shells
    73 P shells
     1 5D shells
  Number of basis functions: 361
  Number of electrons: 367
  Use of molecular symmetry disabled
  Molecular charge:   1
  Spin multiplicity:  2

               Cartesian Coordinates (Angstroms)
    Atom         X             Y             Z     
    ----   ------------- ------------- -------------

    N   1     1.3581519     1.3578743     0.0072492
    Fe  2     0.0000000     0.0000000     0.0000000
    N   3    -1.3748779    -1.3793591    -0.0094017
    N   4    -0.0183964    -0.0947667     2.0018606
    N   5    -0.1260809    -0.0482416    -1.9990449
    N   6     1.3617750    -1.3728943     0.0381101
    N   7    -1.3656908     1.3822612    -0.0463520
    C   8    -2.6713097     1.2335429     0.3182954
    C   9    -1.2053665     2.6674354    -0.4974378
    C  10     1.2241330     2.6563156    -0.4330591
    C  11     2.6440370     1.2293429     0.4732648
    C  12     2.6433423    -1.2152754     0.5126439
    C  13     1.2225678    -2.6881711    -0.3162679
    C  14    -1.2065884    -2.6759379    -0.4283181
    C  15    -2.6929796    -1.2147456     0.3064439
    C  16    -4.6896725     0.0344495     1.1248596
    C  17    -3.3822250    -2.4516025     0.1068023
    C  18    -3.3080084     0.0124538     0.5827301
    C  19    -3.3564723     2.4862804     0.1359370
    C  20     0.0201441     3.2523539    -0.8043966
    C  21    -2.4846938    -3.3331137    -0.3920301
    C  22     0.0229139    -3.2911258    -0.6654810
    C  23     2.4623570    -3.3715858    -0.0863544
    C  24     2.4732101     3.3414252    -0.2588030
    C  25     0.0416948    -4.6873994    -1.2057737
    C  26     3.2402046     0.0156158     0.8002335
    C  27     3.3126519    -2.4836638     0.4611377
    C  28    -2.4665413     3.3564417    -0.4173409
    C  29     3.3106618     2.4830699     0.3552175
    C  30     0.0772806     4.6046319    -1.4429859
    C  31     4.6376796     0.0292169     1.3469784
    H  32     2.6715875     4.2324915    -0.5191005
    H  33    -2.6371617     4.2422667    -0.6927080
    H  34     2.6460478    -4.2828307    -0.2839628
    H  35    -4.2587414     2.6730402     0.3588629
    H  36     4.1840987     2.6804929     0.6552746
    H  37    -2.6619778    -4.2239003    -0.6684905
    H  38     4.1862664    -2.6630685     0.7552076
    H  39    -4.2953629    -2.6243615     0.2944252
    C  40     0.0021549     0.7762913     2.9695256
    C  41    -0.0125245    -1.4142607     2.6612401
    C  42     0.0245984     2.2176039     2.8201146
    C  43    -1.3917919    -0.0720843    -2.6390760
    C  44     0.7574742    -0.1189344    -2.9597213
    N  45    -0.0112186     0.1865551     4.1751094
    C  46     0.3768538     7.0904636    -2.6830757
    C  47     0.1234620     5.7640929    -0.6638615
    C  48     0.1463826     4.6817150    -2.8435590
    C  49     0.2998776     5.9290142    -3.4293258
    C  50     0.2876117     6.9955401    -1.3070403
    C  51     0.0310447     5.6964350     0.8181955
    C  52     0.0739480     3.4427292    -3.6957355
    H  53     0.3521117     5.9871173    -4.3655391
    H  54     0.3453325     7.7836719    -0.7889361
    C  55     0.5339145     8.4401894    -3.3618472
    C  56     7.2039685     0.1035078     2.4144351
    C  57     5.7306371     0.0531700     0.4903500
    C  58     4.8033423     0.0613959     2.7260964
    C  59     6.0933213     0.0938619     3.2434344
    C  60     7.0090203     0.0929996     1.0498346
    C  61     5.5706897     0.0658901    -1.0021898
    C  62     3.6181874     0.0620088     3.6557801
    H  63     6.2118621     0.1245659     4.1803918
    H  64     7.7616920     0.1104767     0.4717552
    C  65     8.5986681     0.1298955     2.9777570
    C  66     0.0050430    -7.2671037    -2.3065910
    C  67     0.2337411    -4.8657007    -2.5884569
    C  68    -0.1544846    -5.8018551    -0.3832398
    C  69    -0.1643179    -7.0708842    -0.9580003
    C  70     0.2154904    -6.1546311    -3.1096442
    C  71     0.4558052    -3.6963022    -3.4994059
    C  72    -0.3364121    -5.6397872     1.1064951
    H  73    -0.2879798    -7.8235383    -0.4011840
    H  74     0.3488342    -6.2775259    -4.0319009
    C  75    -0.0626028    -8.6503296    -2.8997052
    C  76    -7.2598391     0.1588988     2.2061145
    C  77    -4.8622308    -0.0278358     2.4964008
    C  78    -5.8043828     0.1426349     0.2817702
    C  79    -7.0717931     0.2079114     0.8518054
    C  80    -6.1512213     0.0350757     3.0198889
    C  81    -3.6630175    -0.1452304     3.4200351
    C  82    -5.6581798     0.1618020    -1.2122756
    H  83    -7.8180661     0.2835906     0.2900589
    H  84    -6.2789898    -0.0022100     3.9529192
    C  85    -8.6437817     0.2600455     2.7912309
    H  86     0.0761549     6.5754557     1.1803571
    H  87     0.7456100     5.1820993     1.1453369
    H  88    -0.7884172     5.2951841     1.0760642
    H  89     0.1349526     3.6894856    -4.6031055
    H  90    -0.7459301     3.0012279    -3.5313368
    H  91     0.7870815     2.8674417    -3.4863222
    H  92     0.5701997     9.1279125    -2.7096212
    H  93    -0.2062393     8.5914564    -3.9191008
    H  94     1.3268224     8.4507570    -3.8802669
    H  95     6.4222236     0.0896127    -1.4227378
    H  96     5.0806718     0.8324611    -1.2527275
    H  97     5.1113572    -0.7168732    -1.2713392
    H  98     3.9150193     0.0861283     4.5445929
    H  99     3.1076488    -0.7251427     3.5174723
    H 100     3.0881858     0.8235111     3.4877567
    H 101     8.5405483     0.1327353     3.9209943
    H 102     9.0467644     0.9133291     2.6866417
    H 103     9.0724649    -0.6360863     2.6861997
    H 104    -0.2102466    -9.2863321    -2.2273154
    H 105     0.7491293    -8.8408690    -3.3592105
    H 106    -0.7727453    -8.6887159    -3.5198007
    H 107    -0.4527960    -6.4888716     1.4989423
    H 108    -1.0953604    -5.1015215     1.2828631
    H 109     0.4279443    -5.2153063     1.4628402
    H 110     0.5592897    -4.0029163    -4.3884101
    H 111     1.2255864    -3.2167075    -3.2465546
    H 112    -0.2949896    -3.1131353    -3.4493845
    H 113    -6.5113001     0.2385703    -1.5976610
    H 114    -5.2515507    -0.6425357    -1.5082324
    H 115    -5.1246848     0.9019234    -1.4717356
    H 116    -3.9716463    -0.1768960     4.3170109
    H 117    -3.1001139     0.6054456     3.3023729
    H 118    -3.1888444    -0.9404749     3.2178283
    H 119    -8.6005239     0.2092564     3.7300649
    H 120    -9.1712894    -0.4593034     2.4695394
    H 121    -9.0306072     1.0819825     2.5441546
    H 122    -0.0372859    -1.8618596     4.6171203
    C 123     2.2234027    -0.1338077    -2.8143048
    N 124     0.1663391    -0.1775303    -4.1562877
    H 125    -2.2291346    -0.0422553    -2.1906195
    H 126    -1.8822395    -0.1813257    -4.6037388
    C 127    -1.2149934    -0.1500862    -3.9483325
    H 128     0.5755391    -0.2565251    -5.0781775
    C 129    -0.0266929    -1.1968046     3.9522264
    H 130     0.0020007     0.5911787     5.1018538
    H 131    -0.0164486    -2.2595615     2.2343588
    H 132     0.0292020     2.6256361     3.6738992
    H 133     0.7926596     2.4753580     2.3355017
    H 134    -0.7472059     2.4930797     2.3616700
    H 135     2.6409616    -0.1955497    -3.6630473
    H 136     2.5060236     0.6549289    -2.3791873
    H 137     2.4697623    -0.8917813    -2.2987068

  Point Group = C1  Order =  1 Nsymop =  1
  This system has 405 degrees of freedom