Subject: Error message in CHARMM: RESIDUE NUMBER OVERFLOW!

From: Joe Huang <[email-masked]>
Date: Fri, 28 Jul 2000 12:39:55 -0500

Hi, dear computational chemist:
I have a very big system (~60K atoms) running MD with CHARMM(c26b1) and
this is the second time I encounter this kind of error message. When I
got this error message long time ago, some people suggested me to
recompile a bigger CHARMM version and(or) reduce the frequency for
IMGFRQ; I did recompile a bigger CHARMM version (2 times the size of
large version) and the MD simulation could be continued afterward.  But,
now, after 60000 steps of simulations in production phase (2 fs timestep
with SHAKE), I encounter this error message again!
This time, I don't think I should recompile CHARMM because I must
allocate more swap spaces or add more physical memories for bigger
CHARMM to run in our Linux Beowulf cluster (from last time's
experience). I do need to find the real problem.  The error message
(last part of the output file) is attached.  Can anybody give me some
help for this problem.  Thanks!!!

Joe
http://adrik.bchs.uh.edu/~jhuang
DYNA>    10100    176.20000-145196.56906  37139.79273-182336.36179    298.97610
DYNA PROP>         22.58034-145014.87705  37658.91794    181.69200  52734.21802
DYNA INTERN>    22279.30550  16050.18997    784.84713   4162.75579    356.52905
DYNA EXTERN>    12445.17922-167441.47343       .00000       .00000       .00000
DYNA IMAGES>     8671.74361 -79645.43862       .00000       .00000       .00000
DYNA PRESS>     -8987.68123 -26168.46411   1098.00810   -131.26582 561261.49789
DYNA XTLE>                  -84726.66395     47.50944  60452.92867    146.80789
 ----------       ---------    ---------    ---------    ---------    ---------
 Crystal Parameters : Crystal Type = ORTH
      DYNA A     =   74.29847 B    =  103.10938 C     =   73.26342
      DYNA Alpha =   90.00000 Beta =   90.00000 Gamma =   90.00000
      DYNA PIXX =      -75.76 PIYY =    -347.14 PIZZ =      29.10
      DYNA PIXY =      116.57 PIXZ =     136.97 PIYZ =    -221.35
      DYNA Gradient Norm =  186.93365

 DYNAMC> Averages for the last      100  steps:
AVER DYN: Step         Time      TOTEner        TOTKe       ENERgy  TEMPerature
AVER PROP:             GRMS      HFCTote        HFCKe       EHFCor        VIRKe
AVER INTERN:          BONDs       ANGLes       UREY-b    DIHEdrals    IMPRopers
AVER EXTERN:        VDWaals         ELEC       HBONds          ASP         USER
AVER IMAGES:        IMNBvdw       IMELec       IMHBnd       RXNField    EXTElec
AVER PRESS:            VIRE         VIRI       PRESSE       PRESSI       VOLUme
AVER XTLE:                       XTLTe         SURFtension  XTLPe        XTLtemp
 ----------       ---------    ---------    ---------    ---------    ---------
AVER>      100    176.20000-144993.22089  37264.30228-182257.52317    299.97840
AVER PROP>         22.57498-144822.28572  37768.93365    170.93517  37694.52255
AVER INTERN>    22297.86430  16075.33709    774.60331   4175.84117    376.62798
AVER EXTERN>    12567.49870-167642.68587       .00000       .00000       .00000
AVER IMAGES>     8708.61650 -79591.22635       .00000       .00000       .00000
AVER PRESS>      -602.73034 -24526.95136     73.70963     79.43785 560849.69639
AVER XTLE>                  -84784.53011     -8.71134  60203.97251    330.49902
 ----------       ---------    ---------    ---------    ---------    ---------
 Lattice Parameters> Averages for the last      100 steps:
 Crystal Parameters : Crystal Type = ORTH
      AVER A     =   74.29227 B    =  103.15675 C     =   73.18218
      AVER Alpha =   90.00000 Beta =   90.00000 Gamma =   90.00000
      AVER PIXX =      140.50 PIYY =      32.20 PIZZ =      65.62
      AVER PIXY =       -4.21 PIXZ =      58.57 PIYZ =     -24.21
      AVER Gradient Norm =  162.67136

 DYNAMC> RMS fluctuations for the last      100  steps:
FLUC>      100    176.20000    250.20486    149.42893    207.12762      1.20291
FLUC PROP>           .03378    249.42746    145.12242     35.65197  12307.05905
FLUC INTERN>       33.93377     48.07946     11.16401     26.29130     16.14529
FLUC EXTERN>      154.09754    245.27650       .00000       .00000       .00000
FLUC IMAGES>       98.65660    164.99461       .00000       .00000       .00000
FLUC PRESS>      8282.34822   1115.50770   1012.58138    139.17979    217.20379
FLUC XTLE>                      43.70536     61.91745    289.94303    207.26611
 ----------       ---------    ---------    ---------    ---------    ---------
 Lattice Parameters> RMS fluctuations for the last      100 steps:
 Crystal Parameters : Crystal Type = ORTH
      FLUC A     =     .02949 B    =     .03290 C     =     .04172
      FLUC Alpha =     .00000 Beta =     .00000 Gamma =     .00000
      FLUC PIXX =      234.62 PIYY =     141.25 PIZZ =     184.24
      FLUC PIXY =      158.16 PIXZ =      93.54 PIYZ =     153.53
      FLUC Gradient Norm =   50.05679

 DYNAMC> Averages for the last    60100  steps:
LAVE>    60100    176.20000-144728.50534  37267.45873-181995.96407    300.00381
LAVE PROP>         22.59728-144560.06417  37772.73337    168.44117  37765.78738
LAVE INTERN>    22309.65420  16135.51400    779.89648   4203.57423    375.80605
LAVE EXTERN>    14973.91500-188098.58100       .00000       .00000       .00000
LAVE IMAGES>     6242.94376 -58918.68678       .00000       .00000       .00000
LAVE PRESS>       -11.63644 -25165.55514      1.59627      2.12337 562963.54364
LAVE XTLE>                 -113863.41725      1.69350  30864.29608    305.77406
 ----------       ---------    ---------    ---------    ---------    ---------
 Lattice Parameters> Averages for the last   60100 steps:
 Crystal Parameters : Crystal Type = ORTH
      LAVE A     =   73.98858 B    =  103.30068 C     =   73.65766
      LAVE Alpha =   90.00000 Beta =   90.00000 Gamma =   90.00000
      LAVE PIXX =        -.17 PIYY =       1.33 PIZZ =       5.22
      LAVE PIXY =         .91 PIXZ =        .43 PIYZ =      -7.62
      LAVE Gradient Norm =  156.71433

 DYNAMC> RMS fluctuations for the last    60100  steps:
LFLC>    60100    176.20000    337.15987    147.63725    301.99156      1.18848
LFLC PROP>           .03798    335.11167    144.38475     34.23740  12128.31420
LFLC INTERN>       43.36087     71.47672     14.15320     41.68994     13.70573
LFLC EXTERN>     1817.84088  14516.75251       .00000       .00000       .00000
LFLC IMAGES>     1751.03065  14562.24764       .00000       .00000       .00000
LFLC PRESS>      8109.73278   1300.80780    988.58605    158.15202   3075.38226
LFLC XTLE>                   16783.10210     88.53178  16957.98651    277.38039
 ----------       ---------    ---------    ---------    ---------    ---------
 Lattice Parameters> RMS fluctuations for the last    60100 steps:
 Crystal Parameters : Crystal Type = ORTH
      LFLC A     =     .31254 B    =     .28508 C     =     .39783
      LFLC Alpha =     .00000 Beta =     .00000 Gamma =     .00000
      LFLC PIXX =      220.40 PIYY =     225.02 PIZZ =     224.97
      LFLC PIXY =      137.45 PIXZ =     138.34 PIYZ =     138.08
      LFLC Gradient Norm =   71.16777

     DRIFT/STEP (LAST-TOTAL):    -5.1396250      -9.97683497E-03
     E AT STEP 0            :    -144562.73       -144260.26    
     CORR. COEFFICIENT      :    -.59480529       -.51651993    
 UPDECI: Image update at step     10100
 UPDECI: Nonbond update at step     10100
 UPDECI: Nonbond update at step     10125
 UPDECI: Image update at step     10150
 UPDECI: Nonbond update at step     10150
 UPDECI: Nonbond update at step     10175
DYNA>    10200    176.40000-144823.64301  37351.85599-182175.49900    300.68321
DYNA PROP>         22.60872-144631.99779  37876.55518    191.64522  40855.54740
DYNA INTERN>    22256.74740  16069.90799    751.41457   4150.58637    377.17110
DYNA EXTERN>    12692.06399-167651.69454       .00000       .00000       .00000
DYNA IMAGES>     8641.81260 -79463.50849       .00000       .00000       .00000
DYNA PRESS>     -4784.40708 -22452.62452    586.19037    340.73597 559644.93589
DYNA XTLE>                  -84669.21613     18.67894  60122.97467   1072.47737
 ----------       ---------    ---------    ---------    ---------    ---------
 Crystal Parameters : Crystal Type = ORTH
      DYNA A     =   74.24895 B    =  103.08683 C     =   73.11713
      DYNA Alpha =   90.00000 Beta =   90.00000 Gamma =   90.00000
      DYNA PIXX =       88.91 PIYY =     592.37 PIZZ =     340.94
      DYNA PIXY =       35.80 PIXZ =      36.38 PIYZ =     206.50
      DYNA Gradient Norm =  146.73777

 DYNAMC> Averages for the last      100  steps:
AVER DYN: Step         Time      TOTEner        TOTKe       ENERgy  TEMPerature
AVER PROP:             GRMS      HFCTote        HFCKe       EHFCor        VIRKe
AVER INTERN:          BONDs       ANGLes       UREY-b    DIHEdrals    IMPRopers
AVER EXTERN:        VDWaals         ELEC       HBONds          ASP         USER
AVER IMAGES:        IMNBvdw       IMELec       IMHBnd       RXNField    EXTElec
AVER PRESS:            VIRE         VIRI       PRESSE       PRESSI       VOLUme
AVER XTLE:                       XTLTe         SURFtension  XTLPe        XTLtemp
 ----------       ---------    ---------    ---------    ---------    ---------
AVER>      100    176.40000-144813.57232  37269.33626-182082.90858    300.01893
AVER PROP>         22.57628-144648.54289  37768.10782    165.02943  36588.82188
AVER INTERN>    22302.04963  16100.09011    777.88335   4195.01031    374.72043
AVER EXTERN>    12445.24989-167343.46469       .00000       .00000       .00000
AVER IMAGES>     8636.99619 -79571.44380       .00000       .00000       .00000
AVER PRESS>      1132.37827 -25524.92619   -138.46699    -42.09613 560990.82077
AVER XTLE>                  -84697.72904     38.55309  60116.57172    425.56894
 ----------       ---------    ---------    ---------    ---------    ---------
 Lattice Parameters> Averages for the last      100 steps:
 Crystal Parameters : Crystal Type = ORTH
      AVER A     =   74.32133 B    =  103.12211 C     =   73.19653
      AVER Alpha =   90.00000 Beta =   90.00000 Gamma =   90.00000
      AVER PIXX =      -21.61 PIYY =    -130.26 PIZZ =      25.58
      AVER PIXY =       96.71 PIXZ =      74.35 PIYZ =      28.56
      AVER Gradient Norm =  140.88757

 DYNAMC> RMS fluctuations for the last      100  steps:
FLUC>      100    176.40000    167.48173    109.68017    128.79175       .88293
FLUC PROP>           .02698    166.80865    107.17796     24.55186  10192.35417
FLUC INTERN>       30.02593     61.56834     11.21059     22.41055     12.04859
FLUC EXTERN>       79.22112    153.29833       .00000       .00000       .00000
FLUC IMAGES>       84.62913    144.42726       .00000       .00000       .00000
FLUC PRESS>      7069.08291   1074.88973    863.85293    133.71316    511.20339
FLUC XTLE>                      33.20445     54.82136    188.36358    340.10977
 ----------       ---------    ---------    ---------    ---------    ---------
 Lattice Parameters> RMS fluctuations for the last      100 steps:
 Crystal Parameters : Crystal Type = ORTH
      FLUC A     =     .02779 B    =     .01122 C     =     .05726
      FLUC Alpha =     .00000 Beta =     .00000 Gamma =     .00000
      FLUC PIXX =      186.46 PIYY =     209.21 PIZZ =     174.24
      FLUC PIXY =       98.19 PIXZ =     116.72 PIYZ =     118.51
      FLUC Gradient Norm =   53.00371

 DYNAMC> Averages for the last    60200  steps:
LAVE>    60200    176.40000-144728.64665  37267.46185-181996.10849    300.00384
LAVE PROP>         22.59724-144560.21114  37772.72569    168.43550  37763.83228
LAVE INTERN>    22309.64157  16135.45515    779.89314   4203.56001    375.80424
LAVE EXTERN>    14969.71456-188064.10406       .00000       .00000       .00000
LAVE IMAGES>     6246.92059 -58952.99368       .00000       .00000       .00000
LAVE PRESS>        -9.73608 -25166.15211      1.36361      2.04991 562960.26670
LAVE XTLE>                 -113814.96926      1.75473  30912.88790    305.97306
 ----------       ---------    ---------    ---------    ---------    ---------
 Lattice Parameters> Averages for the last   60200 steps:
 Crystal Parameters : Crystal Type = ORTH
      LAVE A     =   73.98913 B    =  103.30038 C     =   73.65689
      LAVE Alpha =   90.00000 Beta =   90.00000 Gamma =   90.00000
      LAVE PIXX =        -.21 PIYY =       1.11 PIZZ =       5.25
      LAVE PIXY =        1.07 PIXZ =        .55 PIYZ =      -7.56
      LAVE Gradient Norm =  156.68804

 DYNAMC> RMS fluctuations for the last    60200  steps:
LFLC>    60200    176.40000    336.96668    147.58231    301.80705      1.18804
LFLC PROP>           .03798    334.92162    144.33102     34.22387  12125.44935
LFLC INTERN>       43.34323     71.47596     14.14906     41.66677     13.70322
LFLC EXTERN>     1819.24997  14529.29684       .00000       .00000       .00000
LFLC IMAGES>     1752.29334  14574.43613       .00000       .00000       .00000
LFLC PRESS>      8108.24872   1300.54741    988.40836    158.12481   3073.94746
LFLC XTLE>                   16811.16578     88.49917  16985.72133    277.53923
 ----------       ---------    ---------    ---------    ---------    ---------
 Lattice Parameters> RMS fluctuations for the last    60200 steps:
 Crystal Parameters : Crystal Type = ORTH
      LFLC A     =     .31258 B    =     .28494 C     =     .39795
      LFLC Alpha =     .00000 Beta =     .00000 Gamma =     .00000
      LFLC PIXX =      220.35 PIYY =     225.06 PIZZ =     224.90
      LFLC PIXY =      137.45 PIXZ =     138.34 PIYZ =     138.06
      LFLC Gradient Norm =   71.14437

     DRIFT/STEP (LAST-TOTAL):    -.49688281      -9.94182564E-03
     E AT STEP 0            :    -144623.45       -144260.96    
     CORR. COEFFICIENT      :   -8.59850709E-02   -.51585640    
 UPDECI: Image update at step     10200

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

      ***** LEVEL -3 WARNING FROM <MKIMAT> *****
      ***** RESIDUE NUMBER OVERFLOW
      ******************************************
      BOMLEV ( -5) IS NOT REACHED. WRNLEV IS  5

 UPDECI: Nonbond update at step     10200
 Execution terminated due to the detection of a fatal error.

                    ABNORMAL TERMINATION
                    MAXIMUM STACK SPACE USED IS  722336
                    STACK CURRENTLY IN USE IS    722336
                    MOST SEVERE WARNING WAS AT LEVEL -3
                    HEAP PRINTOUT-  HEAP SIZE  10240000
                    SPACE CURRENTLY IN USE IS  14704504
                    MAXIMUM SPACE USED IS      20958104
                    FREE LIST
            PRINHP> ADDRESS:         1 LENGTH:     20016 NEXT:   6617145
            PRINHP> ADDRESS:   6617145 LENGTH:   1770040 NEXT: 216312825
            PRINHP> ADDRESS: 216312825 LENGTH:      4128 NEXT: 222572537
            PRINHP> ADDRESS: 222572537 LENGTH:    360448 NEXT: 222934009
            PRINHP> ADDRESS: 222934009 LENGTH:    360448 NEXT: 223295481
            PRINHP> ADDRESS: 223295481 LENGTH:    360448 NEXT: 223660025
            PRINHP> ADDRESS: 223660025 LENGTH:   6258688 NEXT:         0

                    $$$$$ JOB ACCOUNTING INFORMATION $$$$$
                     ELAPSED TIME:    19.01  HOURS   
                         CPU TIME:    39.37  HOURS   

                    ABNORMAL TERMINATION
                    MAXIMUM STACK SPACE USED IS  722336
                    STACK CURRENTLY IN USE IS    722336
                    MOST SEVERE WARNING WAS AT LEVEL -3

                    $$$$$ JOB ACCOUNTING INFORMATION $$$$$
                     ELAPSED TIME:    19.01  HOURS   
                         CPU TIME:    40.45  HOURS   

                    ABNORMAL TERMINATION
                    MAXIMUM STACK SPACE USED IS  722336
                    STACK CURRENTLY IN USE IS    722336
                    MOST SEVERE WARNING WAS AT LEVEL -3

                    $$$$$ JOB ACCOUNTING INFORMATION $$$$$
                     ELAPSED TIME:    19.01  HOURS   
                         CPU TIME:    40.63  HOURS

---

From: Fred Salsbury <[email-masked]>
Date: Fri, 28 Jul 2000 14:02:02 -0700 (PDT)

Hello --

First, I wouldn't consider changing imgfrq to be a satisfactory solution
to this problem. Actually, it's not clear to me why that would work.

I've gotten this problem myself.

What it is is that maxres (which is real residues plus image) is 32000
even for the large and xlarge version of charmm. The solution to this
problem was to recomplie charmm, but with changing the maxres from 32000
to something bigger, say 60000. This is in dimens.fcm. But without
changing the heap or stack sizes. If the extra residues are water
molecules then the standard stack and heap sizes should be able to handle
much more than 32000 residues. Of course you will still blow out the resid
field as the limit there is 9999 , but that just means you can't sele by
resid for those water molecules.

A less satisfactory change might be to reduce cutim, as that will reduce
the number of image resiudes.

I've run on some big systems and I've found that the stack/heap sized only
became a problem once with ewald and the charge grid there and I found
that could be avoided just by reducing slightly the FFT dimensons.

Hope this helps

Fred