********>Bugfix 43:
Author: Dave Case
Date: 04/19/2005
 
Programs: sander
 
Description: The output of one of the test cases was not updated to reflect
             the changes caused by bugfix.33.

Fix:  Apply the following patch to $AMBERHOME/test/nonper/mdout.cap.save
 
------------------------------------------------------------------------------
*** mdout.cap.save	2004/01/24 01:06:11	1.17
--- mdout.cap.save	2005/04/19 15:03:57	1.18
***************
*** 129,209 ****
   ---------------------------------------------------
  
       eedmeth=4: Setting switch to one everywhere
! 
   ---------------------------------------------------
   Building list:       0 steps since previous list build.
  | Local SIZE OF NONBOND LIST =    1571562
  | TOTAL SIZE OF NONBOND LIST =    1571562
  
   NSTEP =        1   TIME(PS) =       4.002  TEMP(K) =   317.42  PRESS =     0.0
!  Etot   =     -3409.9453  EKtot   =      2056.0343  EPtot      =     -5465.9796
   BOND   =       147.3094  ANGLE   =       464.1439  DIHED      =       413.8301
   1-4 NB =       218.8979  1-4 EEL =      3459.2158  VDWAALS    =       393.7375
!  EELEC  =    -10563.1142  EHBOND  =         0.0000  RESTRAINT  =         0.0000
   ------------------------------------------------------------------------------
  
  
   NSTEP =        2   TIME(PS) =       4.004  TEMP(K) =   317.89  PRESS =     0.0
!  Etot   =     -3123.6124  EKtot   =      2059.0258  EPtot      =     -5182.6382
   BOND   =       149.3183  ANGLE   =       462.3269  DIHED      =       411.6598
   1-4 NB =       217.5693  1-4 EEL =      3458.1943  VDWAALS    =       396.5291
!  EELEC  =    -10278.2360  EHBOND  =         0.0000  RESTRAINT  =         0.0000
   ------------------------------------------------------------------------------
  
  
   NSTEP =        3   TIME(PS) =       4.006  TEMP(K) =   318.45  PRESS =     0.0
!  Etot   =     -2528.5047  EKtot   =      2062.6979  EPtot      =     -4591.2026
   BOND   =       154.2724  ANGLE   =       458.1540  DIHED      =       409.7538
   1-4 NB =       216.4012  1-4 EEL =      3455.6058  VDWAALS    =       398.5538
!  EELEC  =     -9683.9435  EHBOND  =         0.0000  RESTRAINT  =         0.0000
   ------------------------------------------------------------------------------
  
  
   NSTEP =        4   TIME(PS) =       4.008  TEMP(K) =   318.82  PRESS =     0.0
!  Etot   =     -2632.0275  EKtot   =      2065.0507  EPtot      =     -4697.0781
   BOND   =       161.6466  ANGLE   =       455.5082  DIHED      =       408.7298
   1-4 NB =       215.4566  1-4 EEL =      3452.2657  VDWAALS    =       399.6555
!  EELEC  =     -9790.3406  EHBOND  =         0.0000  RESTRAINT  =         0.0000
   ------------------------------------------------------------------------------
  
  
   NSTEP =        5   TIME(PS) =       4.010  TEMP(K) =   319.14  PRESS =     0.0
!  Etot   =     -2212.6180  EKtot   =      2067.1602  EPtot      =     -4279.7782
   BOND   =       167.9908  ANGLE   =       455.5692  DIHED      =       408.6553
   1-4 NB =       214.7678  1-4 EEL =      3448.9252  VDWAALS    =       400.1675
!  EELEC  =     -9375.8541  EHBOND  =         0.0000  RESTRAINT  =         0.0000
   ------------------------------------------------------------------------------
  
  
   NSTEP =        6   TIME(PS) =       4.012  TEMP(K) =   319.88  PRESS =     0.0
!  Etot   =     -2169.0050  EKtot   =      2071.9568  EPtot      =     -4240.9618
   BOND   =       169.6594  ANGLE   =       456.2291  DIHED      =       409.1788
   1-4 NB =       214.3992  1-4 EEL =      3446.2793  VDWAALS    =       400.4213
!  EELEC  =     -9337.1289  EHBOND  =         0.0000  RESTRAINT  =         0.0000
   ------------------------------------------------------------------------------
  
  
   NSTEP =        7   TIME(PS) =       4.014  TEMP(K) =   320.95  PRESS =     0.0
!  Etot   =     -2262.0104  EKtot   =      2078.8740  EPtot      =     -4340.8844
   BOND   =       166.8745  ANGLE   =       455.2731  DIHED      =       409.9817
   1-4 NB =       214.4714  1-4 EEL =      3444.7230  VDWAALS    =       400.3908
!  EELEC  =     -9432.5989  EHBOND  =         0.0000  RESTRAINT  =         0.0000
   ------------------------------------------------------------------------------
  
  
   NSTEP =        8   TIME(PS) =       4.016  TEMP(K) =   321.25  PRESS =     0.0
!  Etot   =     -2203.8057  EKtot   =      2080.8099  EPtot      =     -4284.6156
   BOND   =       164.1768  ANGLE   =       453.4067  DIHED      =       411.0656
   1-4 NB =       214.9906  1-4 EEL =      3444.2409  VDWAALS    =       399.9285
!  EELEC  =     -9372.4246  EHBOND  =         0.0000  RESTRAINT  =         0.0000
   ------------------------------------------------------------------------------
  
  
   NSTEP =        9   TIME(PS) =       4.018  TEMP(K) =   319.88  PRESS =     0.0
!  Etot   =     -2395.9516  EKtot   =      2071.9637  EPtot      =     -4467.9154
   BOND   =       165.7324  ANGLE   =       453.2604  DIHED      =       412.7197
   1-4 NB =       215.7663  1-4 EEL =      3444.2575  VDWAALS    =       399.1144
!  EELEC  =     -9558.7661  EHBOND  =         0.0000  RESTRAINT  =         0.0000
   ------------------------------------------------------------------------------
  
   List Build Triggered: Number of atoms triggering =       2
--- 129,218 ----
   ---------------------------------------------------
  
       eedmeth=4: Setting switch to one everywhere
!      
   ---------------------------------------------------
   Building list:       0 steps since previous list build.
  | Local SIZE OF NONBOND LIST =    1571562
  | TOTAL SIZE OF NONBOND LIST =    1571562
  
   NSTEP =        1   TIME(PS) =       4.002  TEMP(K) =   317.42  PRESS =     0.0
!  Etot   =     -3404.4787  EKtot   =      2056.0343  EPtot      =     -5460.5130
   BOND   =       147.3094  ANGLE   =       464.1439  DIHED      =       413.8301
   1-4 NB =       218.8979  1-4 EEL =      3459.2158  VDWAALS    =       393.7375
!  EELEC  =    -10563.1142  EHBOND  =         0.0000  RESTRAINT  =         5.4666
!  EAMBER (non-restraint)  =     -5465.9796
   ------------------------------------------------------------------------------
  
  
   NSTEP =        2   TIME(PS) =       4.004  TEMP(K) =   317.89  PRESS =     0.0
!  Etot   =     -3118.1049  EKtot   =      2059.0258  EPtot      =     -5177.1307
   BOND   =       149.3183  ANGLE   =       462.3269  DIHED      =       411.6598
   1-4 NB =       217.5693  1-4 EEL =      3458.1943  VDWAALS    =       396.5291
!  EELEC  =    -10278.2360  EHBOND  =         0.0000  RESTRAINT  =         5.5075
!  EAMBER (non-restraint)  =     -5182.6382
   ------------------------------------------------------------------------------
  
  
   NSTEP =        3   TIME(PS) =       4.006  TEMP(K) =   318.45  PRESS =     0.0
!  Etot   =     -2522.9589  EKtot   =      2062.6979  EPtot      =     -4585.6568
   BOND   =       154.2724  ANGLE   =       458.1540  DIHED      =       409.7538
   1-4 NB =       216.4012  1-4 EEL =      3455.6058  VDWAALS    =       398.5538
!  EELEC  =     -9683.9435  EHBOND  =         0.0000  RESTRAINT  =         5.5458
!  EAMBER (non-restraint)  =     -4591.2026
   ------------------------------------------------------------------------------
  
  
   NSTEP =        4   TIME(PS) =       4.008  TEMP(K) =   318.82  PRESS =     0.0
!  Etot   =     -2626.4425  EKtot   =      2065.0507  EPtot      =     -4691.4932
   BOND   =       161.6466  ANGLE   =       455.5082  DIHED      =       408.7298
   1-4 NB =       215.4566  1-4 EEL =      3452.2657  VDWAALS    =       399.6555
!  EELEC  =     -9790.3406  EHBOND  =         0.0000  RESTRAINT  =         5.5849
!  EAMBER (non-restraint)  =     -4697.0781
   ------------------------------------------------------------------------------
  
  
   NSTEP =        5   TIME(PS) =       4.010  TEMP(K) =   319.14  PRESS =     0.0
!  Etot   =     -2206.9886  EKtot   =      2067.1602  EPtot      =     -4274.1488
   BOND   =       167.9908  ANGLE   =       455.5692  DIHED      =       408.6553
   1-4 NB =       214.7678  1-4 EEL =      3448.9252  VDWAALS    =       400.1675
!  EELEC  =     -9375.8541  EHBOND  =         0.0000  RESTRAINT  =         5.6294
!  EAMBER (non-restraint)  =     -4279.7782
   ------------------------------------------------------------------------------
  
  
   NSTEP =        6   TIME(PS) =       4.012  TEMP(K) =   319.88  PRESS =     0.0
!  Etot   =     -2163.3249  EKtot   =      2071.9568  EPtot      =     -4235.2817
   BOND   =       169.6594  ANGLE   =       456.2291  DIHED      =       409.1788
   1-4 NB =       214.3992  1-4 EEL =      3446.2793  VDWAALS    =       400.4213
!  EELEC  =     -9337.1289  EHBOND  =         0.0000  RESTRAINT  =         5.6801
!  EAMBER (non-restraint)  =     -4240.9618
   ------------------------------------------------------------------------------
  
  
   NSTEP =        7   TIME(PS) =       4.014  TEMP(K) =   320.95  PRESS =     0.0
!  Etot   =     -2256.2752  EKtot   =      2078.8740  EPtot      =     -4335.1492
   BOND   =       166.8745  ANGLE   =       455.2731  DIHED      =       409.9817
   1-4 NB =       214.4714  1-4 EEL =      3444.7230  VDWAALS    =       400.3908
!  EELEC  =     -9432.5989  EHBOND  =         0.0000  RESTRAINT  =         5.7352
!  EAMBER (non-restraint)  =     -4340.8844
   ------------------------------------------------------------------------------
  
  
   NSTEP =        8   TIME(PS) =       4.016  TEMP(K) =   321.25  PRESS =     0.0
!  Etot   =     -2198.0108  EKtot   =      2080.8099  EPtot      =     -4278.8206
   BOND   =       164.1768  ANGLE   =       453.4067  DIHED      =       411.0656
   1-4 NB =       214.9906  1-4 EEL =      3444.2409  VDWAALS    =       399.9285
!  EELEC  =     -9372.4246  EHBOND  =         0.0000  RESTRAINT  =         5.7949
!  EAMBER (non-restraint)  =     -4284.6156
   ------------------------------------------------------------------------------
  
  
   NSTEP =        9   TIME(PS) =       4.018  TEMP(K) =   319.88  PRESS =     0.0
!  Etot   =     -2390.0945  EKtot   =      2071.9637  EPtot      =     -4462.0582
   BOND   =       165.7324  ANGLE   =       453.2604  DIHED      =       412.7197
   1-4 NB =       215.7663  1-4 EEL =      3444.2575  VDWAALS    =       399.1144
!  EELEC  =     -9558.7661  EHBOND  =         0.0000  RESTRAINT  =         5.8572
!  EAMBER (non-restraint)  =     -4467.9154
   ------------------------------------------------------------------------------
  
   List Build Triggered: Number of atoms triggering =       2
***************
*** 213,222 ****
  | TOTAL SIZE OF NONBOND LIST =    1571719
  
   NSTEP =       10   TIME(PS) =       4.020  TEMP(K) =   317.13  PRESS =     0.0
!  Etot   =     -2540.8014  EKtot   =      2054.1400  EPtot      =     -4594.9413
   BOND   =       170.7752  ANGLE   =       455.7520  DIHED      =       415.1176
   1-4 NB =       216.5013  1-4 EEL =      3443.8607  VDWAALS    =       398.0380
!  EELEC  =     -9694.9860  EHBOND  =         0.0000  RESTRAINT  =         0.0000
   ------------------------------------------------------------------------------
  
  
--- 222,232 ----
  | TOTAL SIZE OF NONBOND LIST =    1571719
  
   NSTEP =       10   TIME(PS) =       4.020  TEMP(K) =   317.13  PRESS =     0.0
!  Etot   =     -2534.8800  EKtot   =      2054.1400  EPtot      =     -4589.0200
   BOND   =       170.7752  ANGLE   =       455.7520  DIHED      =       415.1176
   1-4 NB =       216.5013  1-4 EEL =      3443.8607  VDWAALS    =       398.0380
!  EELEC  =     -9694.9860  EHBOND  =         0.0000  RESTRAINT  =         5.9213
!  EAMBER (non-restraint)  =     -4594.9413
   ------------------------------------------------------------------------------
  
  
***************
*** 224,233 ****
  
  
   NSTEP =       10   TIME(PS) =       4.020  TEMP(K) =   319.08  PRESS =     0.0
!  Etot   =     -2547.8282  EKtot   =      2066.7713  EPtot      =     -4614.5995
   BOND   =       161.7756  ANGLE   =       456.9623  DIHED      =       411.0692
   1-4 NB =       215.9222  1-4 EEL =      3449.7568  VDWAALS    =       398.6537
!  EELEC  =     -9708.7393  EHBOND  =         0.0000  RESTRAINT  =         0.0000
   ------------------------------------------------------------------------------
  
  
--- 234,244 ----
  
  
   NSTEP =       10   TIME(PS) =       4.020  TEMP(K) =   319.08  PRESS =     0.0
!  Etot   =     -2542.1559  EKtot   =      2066.7713  EPtot      =     -4608.9272
   BOND   =       161.7756  ANGLE   =       456.9623  DIHED      =       411.0692
   1-4 NB =       215.9222  1-4 EEL =      3449.7568  VDWAALS    =       398.6537
!  EELEC  =     -9708.7393  EHBOND  =         0.0000  RESTRAINT  =         5.6723
!  EAMBER (non-restraint)  =     -4614.5995
   ------------------------------------------------------------------------------
  
  
***************
*** 235,245 ****
  
  
   NSTEP =       10   TIME(PS) =       4.020  TEMP(K) =     1.34  PRESS =     0.0
!  Etot   =       395.1289  EKtot   =         8.6714  EPtot      =       388.8816
   BOND   =         8.0621  ANGLE   =         3.4210  DIHED      =         2.1183
   1-4 NB =         1.3784  1-4 EEL =         5.7856  VDWAALS    =         2.0087
!  EELEC  =       390.1930  EHBOND  =         0.0000  RESTRAINT  =         0.0000
! |E(PBS) =       395.2894
   ------------------------------------------------------------------------------
  
  
--- 246,257 ----
  
  
   NSTEP =       10   TIME(PS) =       4.020  TEMP(K) =     1.34  PRESS =     0.0
!  Etot   =       395.2189  EKtot   =         8.6714  EPtot      =       388.9719
   BOND   =         8.0621  ANGLE   =         3.4210  DIHED      =         2.1183
   1-4 NB =         1.3784  1-4 EEL =         5.7856  VDWAALS    =         2.0087
!  EELEC  =       390.1930  EHBOND  =         0.0000  RESTRAINT  =         0.1450
!  EAMBER (non-restraint)  =       388.8269
! |E(PBS) =       395.3795
   ------------------------------------------------------------------------------
  
  

------------------------------------------------------------------------------
 
Temporary workarounds: none