
          -------------------------------------------------------
          Amber 14 SANDER                              2014
          -------------------------------------------------------

| PMEMD implementation of SANDER, Release 14

| Run on 03/13/2014 at 12:08:34

|   Executable path: /work/00301/tg455746/GIT/amber-cuda5.0/bin/pmemd.cuda_SPFP.MPI
| Working directory: /work/00301/tg455746/GIT/amber-cuda5.0/test/cuda/nmropt/pme/distance
|          Hostname: c557-003

  [-O]verwriting output

File Assignments:
|   MDIN: mdin                                                                  
|  MDOUT: mdout                                                                 
| INPCRD: ../myoglobin_pbc.inpcrd                                               
|   PARM: ../myoglobin_pbc.prmtop                                               
| RESTRT: restrt                                                                
|   REFC: refc                                                                  
|  MDVEL: mdvel                                                                 
|   MDEN: mden                                                                  
|  MDCRD: mdcrd                                                                 
| MDINFO: mdinfo                                                                
|LOGFILE: logfile                                                               
|  MDFRC: mdfrc                                                                 


 Here is the input file:

 Test of nmropt on distance                                                    
 &cntrl                                                                        
   ig=71277,       ! set random seed                                           
   nstlim = 20,    ! 50 steps                                                  
   igb=0,          ! explicit solvent                                          
   ntb=1,          ! periodic boundaries                                       
   ntx=5,          ! restart with velocities                                   
   irest=1,                                                                    
   ntpr=1,         ! mdout                                                     
   dt=0.001,       ! 1 fs timestep                                             
   ntt=1,          ! T coupling                                                
   ntc=2,          ! use shake                                                 
   ntf=2,                                                                      
   ntwr = 200,     ! dont write rst                                            
   nmropt=1,                                                                   
 /                                                                             
 &ewald                                                                        
  nfft1=64,                                                                    
  nfft2=64,                                                                    
  nfft3=64, netfrc=0,                                                          
 /                                                                             
 &wt type='DUMPFREQ', istep1=2  /                                              
 &wt type='END'   /                                                            
DISANG=dist_pbc.RST                                                            
DUMPAVE=dist_pbc_vs_t                                                          
LISTIN=POUT                                                                    
LISTOUT=POUT                                                                   
/                                                                              


 
|--------------------- INFORMATION ----------------------
| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
|                     Version 14.0
| 
|                      01/31/2014
| 
| Implementation by:
|                    Ross C. Walker     (SDSC)
|                    Scott Le Grand     (nVIDIA)
| 
| CAUTION: The CUDA code is currently experimental.
|          You use it at your own risk. Be sure to
|          check ALL results carefully.
| 
| Precision model in use:
|      [SPFP] - Mixed Single/Double/Fixed Point Precision.
|               (Default)
| 
|--------------------------------------------------------
 
|----------------- CITATION INFORMATION -----------------
|
|    When publishing work that utilized the CUDA version
|    of AMBER, please cite the following in addition to
|    the regular AMBER citations:
|
|  - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan
|    Poole; Scott Le Grand; Ross C. Walker "Routine
|    microsecond molecular dynamics simulations with
|    AMBER - Part II: Particle Mesh Ewald", J. Chem.
|    Theory Comput., 2013, 9 (9), pp3878-3888,
|    DOI: 10.1021/ct400314y.
|
|  - Andreas W. Goetz; Mark J. Williamson; Dong Xu;
|    Duncan Poole; Scott Le Grand; Ross C. Walker
|    "Routine microsecond molecular dynamics simulations
|    with AMBER - Part I: Generalized Born", J. Chem.
|    Theory Comput., 2012, 8 (5), pp1542-1555.
|
|  - Scott Le Grand; Andreas W. Goetz; Ross C. Walker
|    "SPFP: Speed without compromise - a mixed precision
|    model for GPU accelerated molecular dynamics
|    simulations.", Comp. Phys. Comm., 2013, 184
|    pp374-380, DOI: 10.1016/j.cpc.2012.09.022
|
|--------------------------------------------------------
 
|------------------- GPU DEVICE INFO --------------------
|
|                         Task ID:      0
|            CUDA_VISIBLE_DEVICES: not set
|   CUDA Capable Devices Detected:      1
|           CUDA Device ID in use:      0
|                CUDA Device Name: Tesla K20m
|     CUDA Device Global Mem Size:   4799 MB
| CUDA Device Num Multiprocessors:     13
|           CUDA Device Core Freq:   0.71 GHz
|
|
|                         Task ID:      1
|            CUDA_VISIBLE_DEVICES: not set
|   CUDA Capable Devices Detected:      1
|           CUDA Device ID in use:      0
|                CUDA Device Name: Tesla K20m
|     CUDA Device Global Mem Size:   4799 MB
| CUDA Device Num Multiprocessors:     13
|           CUDA Device Core Freq:   0.71 GHz
|
|--------------------------------------------------------
 
|---------------- GPU PEER TO PEER INFO -----------------
|
|   Peer to Peer support: DISABLED
|
|              (MPI tasks span multiple nodes)
|
|--------------------------------------------------------
 
 
| Conditional Compilation Defines Used:
| MPI
| PUBFFT
| BINTRAJ
| CUDA

| Largest sphere to fit in unit cell has radius =    26.433

| New format PARM file being parsed.
| Version =    1.000 Date = 10/29/10 Time = 19:03:17

| Note: 1-4 EEL scale factors were NOT found in the topology file.
|       Using default value of 1.2.

| Note: 1-4 VDW scale factors were NOT found in the topology file.
|       Using default value of 2.0.
| Duplicated    0 dihedrals

| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

 getting new box info from bottom of inpcrd

 NATOM  =   20921 NTYPES =      18 NBONH =   19659 MBONA  =    1297
 NTHETH =    2917 MTHETA =    1761 NPHIH =    5379 MPHIA  =    4347
 NHPARM =       0 NPARM  =       0 NNB   =   38593 NRES   =    6284
 NBONA  =    1297 NTHETA =    1761 NPHIA =    4347 NUMBND =      60
 NUMANG =     125 NPTRA  =      48 NATYP =      36 NPHB   =       1
 IFBOX  =       2 NMXRS  =      73 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

| Coordinate Index Table dimensions:    11   11   11
| Direct force subcell size =     5.8861    5.8861    5.8861

     BOX TYPE: TRUNCATED OCTAHEDRON

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       0, nmropt  =       1

Nature and format of input:
     ntx     =       5, irest   =       1, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     200
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     =   8.00000, intdiel =   1.00000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Molecular dynamics:
     nstlim  =        20, nscm    =      1000, nrespa  =         1
     t       =   0.00000, dt      =   0.00100, vlimit  =  -1.00000

Berendsen (weak-coupling) temperature regulation:
     temp0   = 300.00000, tempi   =   0.00000, tautp   =   1.00000

SHAKE:
     ntc     =       2, jfastw  =       0
     tol     =   0.00001

NMR refinement options:
     iscale  =       0, noeskp  =       1, ipnlty  =       1, mxsub   =       1
     scalm   = 100.00000, pencut  =   0.10000, tausw   =   0.10000

| Intermolecular bonds treatment:
|     no_intermolecular_bonds =       1

| Energy averages sample interval:
|     ene_avg_sampling =       1

Ewald parameters:
     verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
     vdwmeth =       1, eedmeth =       1, netfrc  =       0
     Box X =   64.747   Box Y =   64.747   Box Z =   64.747
     Alpha =  109.471   Beta  =  109.471   Gamma =  109.471
     NFFT1 =   64       NFFT2 =   64       NFFT3 =   64
     Cutoff=    8.000   Tol   =0.100E-04
     Ewald Coefficient =  0.34864
     Interpolation order =    4

| PMEMD ewald parallel performance parameters:
|     block_fft =    0
|     fft_blk_y_divisor =    2
|     excl_recip =    0
|     excl_master =    0
|     atm_redist_freq =  320

--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =  5908.800 ps



           Begin reading energy term weight changes/NMR restraints
 WEIGHT CHANGES:
 DUMPFREQ      2      0    0.000000    0.000000      0      0
                         ** No weight changes given **

 RESTRAINTS:
 Requested file redirections:
  DISANG    = dist_pbc.RST
  DUMPAVE   = dist_pbc_vs_t
  LISTIN    = POUT
  LISTOUT   = POUT
 Restraints will be read from file: dist_pbc.RST
Here are comments from the DISANG input file:
# bond restraints for gb                                                        

******
 CD1 ( 1273)-CD1 ( 1233)                            NSTEP1=     0 NSTEP2=     0
R1 =   1.520 R2 =   6.520 R3 =   6.520 R4 =  11.520 RK2 =  20.000 RK3 =   20.000
 Rcurr:    6.523  Rcurr-(R2+R3)/2:    0.003  MIN(Rcurr-R2,Rcurr-R3):    0.003
******
 CD2 ( 1237)-CG1 ( 1171)                            NSTEP1=     0 NSTEP2=     0
R1 =   1.660 R2 =   6.660 R3 =   6.660 R4 =  11.660 RK2 =  10.000 RK3 =   10.000
 Rcurr:    6.663  Rcurr-(R2+R3)/2:    0.003  MIN(Rcurr-R2,Rcurr-R3):    0.003
                       Number of restraints read =     2

                  Done reading weight changes/NMR restraints


 
 Number of triangulated 3-point waters found:     6129

     Sum of charges from parm topology file =  -0.00000010
     Forcing neutrality...

| Dynamic Memory, Types Used:
| Reals              909237
| Integers          1009450

| Nonbonded Pairs Initial Allocation:     2384994

| GPU memory information (estimate):
| KB of GPU memory in use:     44088
| KB of CPU memory in use:     29682

| Running AMBER/MPI version on    2 nodes

 
--------------------------------------------------------------------------------
   4.  RESULTS
--------------------------------------------------------------------------------

 ---------------------------------------------------
 APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
 using   5000.0 points per unit in tabled values
 TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err =   0.2738E-14   at   2.422500
| CHECK d/dx switch(x): max rel err =   0.8332E-11   at   2.782960
 ---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
|  with   50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt.   2.47
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
|  with   50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt.   2.89
|---------------------------------------------------

 NSTEP =        1   TIME(PS) =    5908.801  TEMP(K) =   298.75  PRESS =     0.0
 Etot   =    -49324.0575  EKtot   =     12793.8516  EPtot      =    -62117.9091
 BOND   =       454.5531  ANGLE   =      1390.7117  DIHED      =      1637.3031
 1-4 NB =       588.7972  1-4 EEL =      8434.8549  VDWAALS    =      7139.5528
 EELEC  =    -81763.6822  EHBOND  =         0.0000  RESTRAINT  =         0.0002
 EAMBER (non-restraint)  =    -62117.9093
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.000   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =        2   TIME(PS) =    5908.802  TEMP(K) =   295.94  PRESS =     0.0
 Etot   =    -49323.2072  EKtot   =     12673.5049  EPtot      =    -61996.7121
 BOND   =       462.5742  ANGLE   =      1427.5667  DIHED      =      1643.8940
 1-4 NB =       590.1447  1-4 EEL =      8435.6227  VDWAALS    =      7147.0433
 EELEC  =    -81703.5594  EHBOND  =         0.0000  RESTRAINT  =         0.0018
 EAMBER (non-restraint)  =    -61996.7139
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.002   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =        3   TIME(PS) =    5908.803  TEMP(K) =   293.91  PRESS =     0.0
 Etot   =    -49322.2398  EKtot   =     12586.5752  EPtot      =    -61908.8150
 BOND   =       462.6447  ANGLE   =      1450.4168  DIHED      =      1649.8941
 1-4 NB =       591.2953  1-4 EEL =      8436.5374  VDWAALS    =      7153.9410
 EELEC  =    -81653.5499  EHBOND  =         0.0000  RESTRAINT  =         0.0057
 EAMBER (non-restraint)  =    -61908.8207
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.006   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =        4   TIME(PS) =    5908.804  TEMP(K) =   292.92  PRESS =     0.0
 Etot   =    -49322.1044  EKtot   =     12544.0830  EPtot      =    -61866.1874
 BOND   =       453.8754  ANGLE   =      1452.7138  DIHED      =      1654.5595
 1-4 NB =       592.1968  1-4 EEL =      8437.7627  VDWAALS    =      7160.3119
 EELEC  =    -81617.6195  EHBOND  =         0.0000  RESTRAINT  =         0.0120
 EAMBER (non-restraint)  =    -61866.1994
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.012   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =        5   TIME(PS) =    5908.805  TEMP(K) =   292.96  PRESS =     0.0
 Etot   =    -49322.5339  EKtot   =     12546.1279  EPtot      =    -61868.6619
 BOND   =       438.8106  ANGLE   =      1434.5293  DIHED      =      1657.3584
 1-4 NB =       592.8374  1-4 EEL =      8439.4094  VDWAALS    =      7165.8359
 EELEC  =    -81597.4636  EHBOND  =         0.0000  RESTRAINT  =         0.0207
 EAMBER (non-restraint)  =    -61868.6826
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.021   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =        6   TIME(PS) =    5908.806  TEMP(K) =   293.81  PRESS =     0.0
 Etot   =    -49323.2861  EKtot   =     12582.4590  EPtot      =    -61905.7450
 BOND   =       422.3679  ANGLE   =      1402.3835  DIHED      =      1658.0513
 1-4 NB =       593.2442  1-4 EEL =      8441.5181  VDWAALS    =      7170.6578
 EELEC  =    -81593.9998  EHBOND  =         0.0000  RESTRAINT  =         0.0319
 EAMBER (non-restraint)  =    -61905.7769
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.032   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =        7   TIME(PS) =    5908.807  TEMP(K) =   295.08  PRESS =     0.0
 Etot   =    -49324.1386  EKtot   =     12636.6758  EPtot      =    -61960.8144
 BOND   =       409.8897  ANGLE   =      1366.9139  DIHED      =      1656.7011
 1-4 NB =       593.4960  1-4 EEL =      8444.0580  VDWAALS    =      7174.8563
 EELEC  =    -81606.7746  EHBOND  =         0.0000  RESTRAINT  =         0.0451
 EAMBER (non-restraint)  =    -61960.8595
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.045   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =        8   TIME(PS) =    5908.808  TEMP(K) =   296.37  PRESS =     0.0
 Etot   =    -49324.7208  EKtot   =     12691.9688  EPtot      =    -62016.6895
 BOND   =       405.1008  ANGLE   =      1339.2765  DIHED      =      1653.6218
 1-4 NB =       593.7195  1-4 EEL =      8446.9384  VDWAALS    =      7178.8249
 EELEC  =    -81634.2309  EHBOND  =         0.0000  RESTRAINT  =         0.0595
 EAMBER (non-restraint)  =    -62016.7490
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.060   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =        9   TIME(PS) =    5908.809  TEMP(K) =   297.40  PRESS =     0.0
 Etot   =    -49324.8374  EKtot   =     12736.3252  EPtot      =    -62061.1626
 BOND   =       408.7666  ANGLE   =      1327.5931  DIHED      =      1649.2933
 1-4 NB =       594.0500  1-4 EEL =      8450.0248  VDWAALS    =      7182.3685
 EELEC  =    -81673.3335  EHBOND  =         0.0000  RESTRAINT  =         0.0745
 EAMBER (non-restraint)  =    -62061.2371
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.074   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =       10   TIME(PS) =    5908.810  TEMP(K) =   298.08  PRESS =     0.0
 Etot   =    -49324.5443  EKtot   =     12765.4414  EPtot      =    -62089.9857
 BOND   =       418.5354  ANGLE   =      1334.6422  DIHED      =      1644.2757
 1-4 NB =       594.5680  1-4 EEL =      8453.1526  VDWAALS    =      7185.7392
 EELEC  =    -81720.9879  EHBOND  =         0.0000  RESTRAINT  =         0.0891
 EAMBER (non-restraint)  =    -62090.0748
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.089   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =       11   TIME(PS) =    5908.811  TEMP(K) =   298.48  PRESS =     0.0
 Etot   =    -49323.9314  EKtot   =     12782.5752  EPtot      =    -62106.5066
 BOND   =       429.9625  ANGLE   =      1357.4369  DIHED      =      1639.1398
 1-4 NB =       595.2415  1-4 EEL =      8456.1337  VDWAALS    =      7189.0090
 EELEC  =    -81773.5327  EHBOND  =         0.0000  RESTRAINT  =         0.1027
 EAMBER (non-restraint)  =    -62106.6093
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.103   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =       12   TIME(PS) =    5908.812  TEMP(K) =   298.79  PRESS =     0.0
 Etot   =    -49323.2624  EKtot   =     12795.7959  EPtot      =    -62119.0583
 BOND   =       438.2686  ANGLE   =      1388.6297  DIHED      =      1634.4141
 1-4 NB =       595.9068  1-4 EEL =      8458.7592  VDWAALS    =      7191.9538
 EELEC  =    -81827.1054  EHBOND  =         0.0000  RESTRAINT  =         0.1149
 EAMBER (non-restraint)  =    -62119.1733
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.115   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =       13   TIME(PS) =    5908.813  TEMP(K) =   299.22  PRESS =     0.0
 Etot   =    -49323.0114  EKtot   =     12813.8750  EPtot      =    -62136.8864
 BOND   =       440.1287  ANGLE   =      1419.1066  DIHED      =      1630.5396
 1-4 NB =       596.3060  1-4 EEL =      8460.8043  VDWAALS    =      7194.3400
 EELEC  =    -81878.2373  EHBOND  =         0.0000  RESTRAINT  =         0.1257
 EAMBER (non-restraint)  =    -62137.0121
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.126   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =       14   TIME(PS) =    5908.814  TEMP(K) =   299.88  PRESS =     0.0
 Etot   =    -49323.0285  EKtot   =     12842.4844  EPtot      =    -62165.5129
 BOND   =       434.8278  ANGLE   =      1440.8493  DIHED      =      1627.8267
 1-4 NB =       596.1701  1-4 EEL =      8462.0466  VDWAALS    =      7196.1286
 EELEC  =    -81923.4971  EHBOND  =         0.0000  RESTRAINT  =         0.1351
 EAMBER (non-restraint)  =    -62165.6480
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.135   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =       15   TIME(PS) =    5908.815  TEMP(K) =   300.80  PRESS =     0.0
 Etot   =    -49323.3743  EKtot   =     12881.9580  EPtot      =    -62205.3323
 BOND   =       424.3949  ANGLE   =      1449.1652  DIHED      =      1626.4227
 1-4 NB =       595.3145  1-4 EEL =      8462.2968  VDWAALS    =      7197.3355
 EELEC  =    -81960.4052  EHBOND  =         0.0000  RESTRAINT  =         0.1434
 EAMBER (non-restraint)  =    -62205.4757
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.143   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =       16   TIME(PS) =    5908.816  TEMP(K) =   301.86  PRESS =     0.0
 Etot   =    -49323.9787  EKtot   =     12927.3213  EPtot      =    -62251.3000
 BOND   =       412.7319  ANGLE   =      1443.6595  DIHED      =      1626.3037
 1-4 NB =       593.7062  1-4 EEL =      8461.4400  VDWAALS    =      7198.0269
 EELEC  =    -81987.3192  EHBOND  =         0.0000  RESTRAINT  =         0.1510
 EAMBER (non-restraint)  =    -62251.4510
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.151   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =       17   TIME(PS) =    5908.817  TEMP(K) =   302.87  PRESS =     0.0
 Etot   =    -49324.6040  EKtot   =     12970.3203  EPtot      =    -62294.9243
 BOND   =       404.1181  ANGLE   =      1427.7880  DIHED      =      1627.2996
 1-4 NB =       591.4779  1-4 EEL =      8459.4698  VDWAALS    =      7198.3146
 EELEC  =    -82003.5507  EHBOND  =         0.0000  RESTRAINT  =         0.1584
 EAMBER (non-restraint)  =    -62295.0827
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.158   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =       18   TIME(PS) =    5908.818  TEMP(K) =   303.62  PRESS =     0.0
 Etot   =    -49325.1357  EKtot   =     13002.4775  EPtot      =    -62327.6132
 BOND   =       401.6733  ANGLE   =      1407.3096  DIHED      =      1629.1440
 1-4 NB =       588.8978  1-4 EEL =      8456.5084  VDWAALS    =      7198.2195
 EELEC  =    -82009.5316  EHBOND  =         0.0000  RESTRAINT  =         0.1658
 EAMBER (non-restraint)  =    -62327.7790
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.166   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =       19   TIME(PS) =    5908.819  TEMP(K) =   303.98  PRESS =     0.0
 Etot   =    -49325.3754  EKtot   =     13018.0137  EPtot      =    -62343.3890
 BOND   =       406.3363  ANGLE   =      1388.2865  DIHED      =      1631.5301
 1-4 NB =       586.3168  1-4 EEL =      8452.7978  VDWAALS    =      7197.6397
 EELEC  =    -82006.4698  EHBOND  =         0.0000  RESTRAINT  =         0.1736
 EAMBER (non-restraint)  =    -62343.5626
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.174   Angle =     0.000   Torsion =     0.000
===============================================================================

 NSTEP =       20   TIME(PS) =    5908.820  TEMP(K) =   303.92  PRESS =     0.0
 Etot   =    -49325.1910  EKtot   =     13015.5771  EPtot      =    -62340.7682
 BOND   =       416.6899  ANGLE   =      1375.3151  DIHED      =      1634.1563
 1-4 NB =       584.1047  1-4 EEL =      8448.6681  VDWAALS    =      7196.6021
 EELEC  =    -81996.4863  EHBOND  =         0.0000  RESTRAINT  =         0.1820
 EAMBER (non-restraint)  =    -62340.9501
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.182   Angle =     0.000   Torsion =     0.000
===============================================================================

      A V E R A G E S   O V E R      20 S T E P S


 NSTEP =       20   TIME(PS) =    5908.820  TEMP(K) =   298.43  PRESS =     0.0
 Etot   =    -49323.8281  EKtot   =     12780.3706  EPtot      =    -62104.1987
 BOND   =       427.3125  ANGLE   =      1401.2147  DIHED      =      1640.5864
 1-4 NB =       592.3896  1-4 EEL =      8449.9402  VDWAALS    =      7180.8351
 EELEC  =    -81796.5668  EHBOND  =         0.0000  RESTRAINT  =         0.0896
 EAMBER (non-restraint)  =    -62104.2883
 ------------------------------------------------------------------------------

 NMR restraints: Bond =    0.182   Angle =     0.000   Torsion =     0.000
===============================================================================

      R M S  F L U C T U A T I O N S


 NSTEP =       20   TIME(PS) =    5908.820  TEMP(K) =     3.56  PRESS =     0.0
 Etot   =         0.9684  EKtot   =       152.3158  EPtot      =       152.9847
 BOND   =        19.5333  ANGLE   =        39.6874  DIHED      =        11.2879
 1-4 NB =         3.2371  1-4 EEL =         9.5017  VDWAALS    =        18.3011
 EELEC  =       155.8611  EHBOND  =         0.0000  RESTRAINT  =         0.0620
 EAMBER (non-restraint)  =       152.9227
 ------------------------------------------------------------------------------


 NMR restraints on final step:

 ------------------------------------------------------------------------------


 Final Restraint Analysis for coords: restrt                                  


 Restraints, deviations, and energy contributions:    pencut =    0.10

 ------------------------------------------------------------------------------
     First atom        Last atom    curr. value target deviation  penalty
 ------------------------------------------------------------------------------
  CD2  LEU   73 --  CG1  VAL   69:    6.791    6.660    0.131    0.172 d    0: 0
                                       Total distance penalty:      0.191
 ------------------------------------------------------------------------------
--------------------------------------------------------------------------------
   5.  TIMINGS
--------------------------------------------------------------------------------

|  NonSetup CPU Time in Major Routines, Average for All Tasks:
|
|     Routine           Sec        %
|     ------------------------------
|     DataDistrib       0.00    2.79
|     Nonbond           0.04   33.07
|     Bond              0.00    0.00
|     Angle             0.00    0.00
|     Dihedral          0.00    0.00
|     Shake             0.00    0.40
|     RunMD             0.08   63.74
|     Other             0.00    0.00
|     ------------------------------
|     Total             0.13

|  PME Nonbond Pairlist CPU Time, Average for All Tasks:
|
|     Routine              Sec        %
|     ---------------------------------
|     Set Up Cit           0.00    0.00
|     Build List           0.00    0.00
|     ---------------------------------
|     Total                0.00    0.00

|  PME Direct Force CPU Time, Average for All Tasks:
|
|     Routine              Sec        %
|     ---------------------------------
|     NonBonded Calc       0.00    0.00
|     Exclude Masked       0.00    0.00
|     Other                0.00    0.00
|     ---------------------------------
|     Total                0.00    0.00

|  PME Reciprocal Force CPU Time, Average for All Tasks:
|
|     Routine              Sec        %
|     ---------------------------------
|     1D bspline           0.00    0.00
|     Grid Charges         0.00    0.00
|     Scalar Sum           0.00    0.00
|     Gradient Sum         0.00    0.00
|     FFT                  0.00    0.00
|     ---------------------------------
|     Total                0.00    0.00

|  PME Load Balancing CPU Time, Average for All Tasks:
|
|     Routine                 Sec        %
|     ------------------------------------
|     Atom Reassign           0.00    0.00
|     Image Reassign          0.00    0.00
|     FFT Reassign            0.00    0.00
|     ------------------------------------
|     Total                   0.00    0.00

|  Final Performance Info:
|     -----------------------------------------------------
|     Average timings for last      19 steps:
|         Elapsed(s) =       0.19 Per Step(ms) =       9.95
|             ns/day =       8.68   seconds/ns =    9949.84
|
|     Average timings for all steps:
|         Elapsed(s) =       0.21 Per Step(ms) =      10.29
|             ns/day =       8.40   seconds/ns =   10287.70
|     -----------------------------------------------------

|  Master Setup CPU time:            2.18 seconds
|  Master NonSetup CPU time:         0.20 seconds
|  Master Total CPU time:            2.38 seconds     0.00 hours

|  Master Setup wall time:           3    seconds
|  Master NonSetup wall time:        1    seconds
|  Master Total wall time:           4    seconds     0.00 hours
