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

| PMEMD implementation of SANDER, Release 14

| Run on 03/13/2014 at 12:08:59

|   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/cnstph/explicit
|          Hostname: c557-003

  [-O]verwriting output

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


 Here is the input file:

Explicit solvent molecular dynamics constant pH MD                             
 &cntrl                                                                        
   imin=0, irest=1, ntx=5,                                                     
   ntpr=5, ntwx=0, nstlim=100,                                                 
   dt=0.002, ntt=1, tempi=300,                                                 
   temp0=300, ig=45,                                                           
   ntp=1, ntc=2, ntf=2, cut=8,                                                 
   ntb=2, iwrap=1, ioutfm=1,                                                   
   icnstph=2, ntcnstph=10, solvph=8.5,                                         
   ntrelax=10, saltcon=0.1,                                                    
 /                                                                             
 &ewald                                                                        
  nfft1=48,nfft2=48,nfft3=48,                                                  
 /                                                                             


 
|--------------------- 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 =    16.552

| New format PARM file being parsed.
| Version =    1.000 Date = 11/02/10 Time = 18:40:49

| 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  =    5069 NTYPES =      10 NBONH =    5058 MBONA  =      10
 NTHETH =      25 MTHETA =      12 NPHIH =      44 MPHIA  =      26
 NHPARM =       0 NPARM  =       0 NNB   =    6833 NRES   =    1685
 NBONA  =      10 NTHETA =      12 NPHIA =      26 NUMBND =      12
 NUMANG =      18 NPTRA  =      20 NATYP =      11 NPHB   =       1
 IFBOX  =       2 NMXRS  =      11 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are H(N)-modified Bondi radii (mbondi2)                                             
|reading charge increments from file: cpin                                                                                                                                                                                                                                                            
| Coordinate Index Table dimensions:     7    7    7
| Direct force subcell size =     5.7918    5.7918    5.7918

     BOX TYPE: TRUNCATED OCTAHEDRON

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

ACE                                                                             

General flags:
     imin    =       0, nmropt  =       0

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

Nature and format of output:
     ntxo    =       1, ntpr    =       5, ntrx    =       1, ntwr    =     500
     iwrap   =       1, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       1, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       2, ntb     =       2, igb     =       0, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     =   8.00000, intdiel =   1.00000
     saltcon =   0.10000, offset  =   0.09000, gbalpha=    1.00000
     gbbeta  =   0.80000, gbgamma =   4.85000, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000  extdiel =  78.50000
     alpb  =        0

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

Molecular dynamics:
     nstlim  =       100, nscm    =      1000, nrespa  =         1
     t       =   0.00000, dt      =   0.00200, vlimit  =  -1.00000

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

Pressure regulation:
     ntp     =       1
     pres0   =   1.00000, comp    =  44.60000, taup    =   1.00000

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

Constant pH options:
     icnstph =       2
     ntcnstph =      10
     solvph =   8.50000
     ntrelax =      10 mccycles =       1

| Intermolecular bonds treatment:
|     no_intermolecular_bonds =       1

| Energy averages sample interval:
|     ene_avg_sampling =       5

Ewald parameters:
     verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
     vdwmeth =       1, eedmeth =       1, netfrc  =       1
     Box X =   40.543   Box Y =   40.543   Box Z =   40.543
     Alpha =  109.471   Beta  =  109.471   Gamma =  109.471
     NFFT1 =   48       NFFT2 =   48       NFFT3 =   48
     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
--------------------------------------------------------------------------------

ACE                                                                             
 begin time read from input coords =  2000.000 ps

 
 Number of triangulated 3-point waters found:     1682

     Sum of charges from parm topology file =   0.00000000
     Forcing neutrality...

| Dynamic Memory, Types Used:
| Reals              506379
| Integers           305581

| Nonbonded Pairs Initial Allocation:      577866

| GPU memory information (estimate):
| KB of GPU memory in use:     10815
| KB of CPU memory in use:      8203

| 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 =        5   TIME(PS) =    2000.010  TEMP(K) =   410.22  PRESS =  1502.8
 Etot   =    -10877.0261  EKtot   =      4135.4497  EPtot      =    -15012.4758
 BOND   =         4.7385  ANGLE   =        12.0520  DIHED      =        12.0068
 1-4 NB =         2.3350  1-4 EEL =        44.4492  VDWAALS    =      2297.1630
 EELEC  =    -17385.2202  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      1508.7937  VIRIAL  =      -155.5831  VOLUME     =     51294.6037
                                                    Density    =         0.9867
 ------------------------------------------------------------------------------


 NSTEP =       10   TIME(PS) =    2000.020  TEMP(K) =   757.23  PRESS = 25572.8
 Etot   =      5664.2449  EKtot   =      7633.6221  EPtot      =     -1969.3772
 BOND   =         4.0206  ANGLE   =        12.9377  DIHED      =        14.3563
 1-4 NB =         2.2442  1-4 EEL =        40.2615  VDWAALS    =      3035.2398
 EELEC  =     -5078.4372  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      2183.9223  VIRIAL  =    -26700.1136  VOLUME     =     52312.0111
                                                    Density    =         0.9675
 ------------------------------------------------------------------------------


 NSTEP =       15   TIME(PS) =    2000.030  TEMP(K) =   978.08  PRESS = 27528.8
 Etot   =      8417.9699  EKtot   =      9860.0439  EPtot      =     -1442.0740
 BOND   =         1.2925  ANGLE   =        13.0589  DIHED      =        11.6005
 1-4 NB =         2.9655  1-4 EEL =        41.0819  VDWAALS    =      3376.4756
 EELEC  =     -4888.5490  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      2672.6384  VIRIAL  =    -28787.1982  VOLUME     =     52928.6786
                                                    Density    =         0.9562
 ------------------------------------------------------------------------------


 NSTEP =       20   TIME(PS) =    2000.040  TEMP(K) =  1548.30  PRESS = 36013.9
 Etot   =     17369.2953  EKtot   =     15608.4316  EPtot      =      1760.8637
 BOND   =         4.3257  ANGLE   =         8.4615  DIHED      =        22.3557
 1-4 NB =         4.3828  1-4 EEL =        50.2859  VDWAALS    =      4391.5333
 EELEC  =     -2720.4814  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4478.4924  VIRIAL  =    -38459.6543  VOLUME     =     55219.8464
                                                    Density    =         0.9166
 ------------------------------------------------------------------------------


 NSTEP =       25   TIME(PS) =    2000.050  TEMP(K) =  1752.29  PRESS = 38453.8
 Etot   =     20087.3027  EKtot   =     17664.8926  EPtot      =      2422.4101
 BOND   =         3.7760  ANGLE   =        11.9288  DIHED      =        16.2528
 1-4 NB =         4.9880  1-4 EEL =        52.6376  VDWAALS    =      4864.7863
 EELEC  =     -2531.9593  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      5068.8495  VIRIAL  =    -41539.0737  VOLUME     =     56136.1315
                                                    Density    =         0.9016
 ------------------------------------------------------------------------------


 NSTEP =       30   TIME(PS) =    2000.060  TEMP(K) =  1981.78  PRESS = 38797.1
 Etot   =     22474.3628  EKtot   =     19978.3887  EPtot      =      2495.9742
 BOND   =         4.7662  ANGLE   =         9.3818  DIHED      =        14.9918
 1-4 NB =         6.7136  1-4 EEL =        55.0089  VDWAALS    =      5017.1117
 EELEC  =     -2611.9998  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      5832.8245  VIRIAL  =    -42008.5883  VOLUME     =     57111.9074
                                                    Density    =         0.8862
 ------------------------------------------------------------------------------


 NSTEP =       35   TIME(PS) =    2000.070  TEMP(K) =  2171.42  PRESS = 38513.4
 Etot   =     24610.6590  EKtot   =     21890.1172  EPtot      =      2720.5418
 BOND   =         6.5692  ANGLE   =        12.0656  DIHED      =        16.9571
 1-4 NB =         8.3956  1-4 EEL =        55.5712  VDWAALS    =      4878.4508
 EELEC  =     -2257.4678  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      6724.4956  VIRIAL  =    -41594.6069  VOLUME     =     58107.1285
                                                    Density    =         0.8710
 ------------------------------------------------------------------------------


 NSTEP =       40   TIME(PS) =    2000.080  TEMP(K) =  2347.18  PRESS = 38654.3
 Etot   =     26570.6409  EKtot   =     23662.0215  EPtot      =      2908.6194
 BOND   =         4.3888  ANGLE   =         9.4026  DIHED      =        14.6384
 1-4 NB =         8.0450  1-4 EEL =        50.9867  VDWAALS    =      4985.0872
 EELEC  =     -2163.9293  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      7297.2009  VIRIAL  =    -42032.2257  VOLUME     =     59105.9095
                                                    Density    =         0.8563
 ------------------------------------------------------------------------------


 NSTEP =       45   TIME(PS) =    2000.090  TEMP(K) =  2524.94  PRESS = 40513.7
 Etot   =     28872.4552  EKtot   =     25453.9473  EPtot      =      3418.5080
 BOND   =         3.3834  ANGLE   =         7.9990  DIHED      =        24.1780
 1-4 NB =         7.4451  1-4 EEL =        52.5243  VDWAALS    =      5512.2609
 EELEC  =     -2189.2827  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      7576.9162  VIRIAL  =    -45039.8378  VOLUME     =     60151.1948
                                                    Density    =         0.8414
 ------------------------------------------------------------------------------


 NSTEP =       50   TIME(PS) =    2000.100  TEMP(K) =  2707.92  PRESS = 43314.2
 Etot   =     31520.1015  EKtot   =     27298.6191  EPtot      =      4221.4824
 BOND   =         4.3032  ANGLE   =        11.1962  DIHED      =        22.2215
 1-4 NB =         9.3984  1-4 EEL =        53.3259  VDWAALS    =      6171.5921
 EELEC  =     -2050.5549  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      8037.1923  VIRIAL  =    -49267.4482  VOLUME     =     61274.7776
                                                    Density    =         0.8260
 ------------------------------------------------------------------------------


 NSTEP =       55   TIME(PS) =    2000.110  TEMP(K) =  2971.47  PRESS = 42314.8
 Etot   =     34088.0880  EKtot   =     29955.4727  EPtot      =      4132.6153
 BOND   =         3.5434  ANGLE   =         6.6961  DIHED      =        16.9762
 1-4 NB =         9.1780  1-4 EEL =        53.6197  VDWAALS    =      5904.7899
 EELEC  =     -1862.1879  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      9211.9187  VIRIAL  =    -47850.5975  VOLUME     =     62456.9080
                                                    Density    =         0.8104
 ------------------------------------------------------------------------------


 NSTEP =       60   TIME(PS) =    2000.120  TEMP(K) =  3396.58  PRESS = 40586.6
 Etot   =     38847.3573  EKtot   =     34241.0430  EPtot      =      4606.3144
 BOND   =         3.0909  ANGLE   =        13.5675  DIHED      =        20.2315
 1-4 NB =         7.7322  1-4 EEL =        42.9928  VDWAALS    =      5923.1037
 EELEC  =     -1404.4042  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =     10199.4107  VIRIAL  =    -47589.3929  VOLUME     =     65945.1451
                                                    Density    =         0.7675
 ------------------------------------------------------------------------------


 NSTEP =       65   TIME(PS) =    2000.130  TEMP(K) =  3540.64  PRESS = 39618.2
 Etot   =     40065.3102  EKtot   =     35693.3125  EPtot      =      4371.9977
 BOND   =         7.2055  ANGLE   =        12.8554  DIHED      =        17.9820
 1-4 NB =         5.5505  1-4 EEL =        44.1142  VDWAALS    =      5813.5404
 EELEC  =     -1529.2504  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =     10777.7176  VIRIAL  =    -46655.7291  VOLUME     =     67141.6391
                                                    Density    =         0.7538
 ------------------------------------------------------------------------------


 NSTEP =       70   TIME(PS) =    2000.140  TEMP(K) =  3664.25  PRESS = 39649.4
 Etot   =     41388.2525  EKtot   =     36939.3945  EPtot      =      4448.8579
 BOND   =         9.4011  ANGLE   =        14.6533  DIHED      =        21.6780
 1-4 NB =         6.0798  1-4 EEL =        44.6799  VDWAALS    =      6044.6549
 EELEC  =     -1692.2890  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =     10844.0799  VIRIAL  =    -47659.7744  VOLUME     =     68339.1493
                                                    Density    =         0.7406
 ------------------------------------------------------------------------------


 NSTEP =       75   TIME(PS) =    2000.150  TEMP(K) =  3747.80  PRESS = 41435.5
 Etot   =     43061.9509  EKtot   =     37781.6914  EPtot      =      5280.2595
 BOND   =         1.5985  ANGLE   =        28.6603  DIHED      =        21.1361
 1-4 NB =        10.0274  1-4 EEL =        44.3744  VDWAALS    =      6666.0511
 EELEC  =     -1491.5883  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =     10565.7593  VIRIAL  =    -51685.7297  VOLUME     =     69582.3876
                                                    Density    =         0.7274
 ------------------------------------------------------------------------------


 NSTEP =       80   TIME(PS) =    2000.160  TEMP(K) =  4149.15  PRESS = 36972.1
 Etot   =     46423.3894  EKtot   =     41827.6914  EPtot      =      4595.6980
 BOND   =        14.2993  ANGLE   =        17.4321  DIHED      =        18.7419
 1-4 NB =         9.4233  1-4 EEL =        47.1775  VDWAALS    =      5916.8595
 EELEC  =     -1428.2356  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =     12136.0283  VIRIAL  =    -46400.1246  VOLUME     =     73328.4529
                                                    Density    =         0.6902
 ------------------------------------------------------------------------------


 NSTEP =       85   TIME(PS) =    2000.170  TEMP(K) =  4246.64  PRESS = 36749.8
 Etot   =     47397.6169  EKtot   =     42810.5000  EPtot      =      4587.1169
 BOND   =         6.4241  ANGLE   =        25.2196  DIHED      =        20.0959
 1-4 NB =        10.4401  1-4 EEL =        50.3887  VDWAALS    =      5997.6977
 EELEC  =     -1523.1492  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =     12414.5368  VIRIAL  =    -46726.6763  VOLUME     =     74534.5014
                                                    Density    =         0.6791
 ------------------------------------------------------------------------------


 NSTEP =       90   TIME(PS) =    2000.180  TEMP(K) =  4308.27  PRESS = 36671.0
 Etot   =     48393.7955  EKtot   =     43431.8164  EPtot      =      4961.9791
 BOND   =         7.8505  ANGLE   =        29.7919  DIHED      =        25.2840
 1-4 NB =         8.8945  1-4 EEL =        50.0010  VDWAALS    =      6064.3559
 EELEC  =     -1224.1988  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =     12486.2210  VIRIAL  =    -47498.4471  VOLUME     =     75759.8455
                                                    Density    =         0.6681
 ------------------------------------------------------------------------------


 NSTEP =       95   TIME(PS) =    2000.190  TEMP(K) =  4342.88  PRESS = 37562.7
 Etot   =     49181.2713  EKtot   =     43780.6836  EPtot      =      5400.5877
 BOND   =         5.2488  ANGLE   =        27.4688  DIHED      =        33.7210
 1-4 NB =         8.1586  1-4 EEL =        48.8796  VDWAALS    =      6510.6715
 EELEC  =     -1233.5605  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =     12287.4473  VIRIAL  =    -50175.7569  VOLUME     =     77017.6295
                                                    Density    =         0.6572
 ------------------------------------------------------------------------------

wrapping first mol.:       15.57616       22.02801       38.15363

 NSTEP =      100   TIME(PS) =    2000.200  TEMP(K) =  4470.67  PRESS = 36261.3
 Etot   =     50378.4367  EKtot   =     45068.9492  EPtot      =      5309.4874
 BOND   =         6.8943  ANGLE   =        28.9930  DIHED      =        36.5518
 1-4 NB =         7.5037  1-4 EEL =        45.9223  VDWAALS    =      6202.6825
 EELEC  =     -1019.0601  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =     12857.2158  VIRIAL  =    -48440.0049  VOLUME     =     78292.4887
                                                    Density    =         0.6465
 ------------------------------------------------------------------------------


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


 NSTEP =      100   TIME(PS) =    2000.200  TEMP(K) =  2800.89  PRESS = 35834.3
 Etot   =     30696.7737  EKtot   =     28235.8044  EPtot      =      2460.9693
 BOND   =         5.3560  ANGLE   =        15.6911  DIHED      =        20.0979
 1-4 NB =         6.9951  1-4 EEL =        48.4142  VDWAALS    =      5278.7054
 EELEC  =     -2914.2903  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      8258.0831  VIRIAL  =    -41813.3281  VOLUME     =     63802.0168
                                                    Density    =         0.8075
 ------------------------------------------------------------------------------


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


 NSTEP =      100   TIME(PS) =    2000.200  TEMP(K) =  1248.20  PRESS =  8923.0
 Etot   =     16230.5227  EKtot   =     12583.1603  EPtot      =      4472.1191
 BOND   =         2.8463  ANGLE   =         7.5402  DIHED      =         6.2462
 1-4 NB =         2.4588  1-4 EEL =         4.5785  VDWAALS    =      1165.8442
 EELEC  =      3484.0312  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      3594.3794  VIRIAL  =     11461.1005  VOLUME     =      8553.2785
                                                    Density    =         0.1068
 ------------------------------------------------------------------------------

--------------------------------------------------------------------------------
   5.  TIMINGS
--------------------------------------------------------------------------------

|  NonSetup CPU Time in Major Routines, Average for All Tasks:
|
|     Routine           Sec        %
|     ------------------------------
|     DataDistrib       0.00    1.00
|     Nonbond           0.14   71.86
|     Bond              0.00    0.00
|     Angle             0.00    0.00
|     Dihedral          0.00    0.00
|     Shake             0.00    0.50
|     RunMD             0.05   24.37
|     Other             0.00    2.26
|     ------------------------------
|     Total             0.20

|  PME Nonbond Pairlist CPU Time, Average for All Tasks:
|
|     Routine              Sec        %
|     ---------------------------------
|     Set Up Cit           1.90  955.52
|     Build List           0.00    0.25
|     ---------------------------------
|     Total                1.90  955.77

|  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    0.25
|     ---------------------------------
|     Total                0.00    0.25

|  PME Reciprocal Force CPU Time, Average for All Tasks:
|
|     Routine              Sec        %
|     ---------------------------------
|     1D bspline           0.00    0.25
|     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    0.25

|  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      95 steps:
|         Elapsed(s) =       0.21 Per Step(ms) =       2.16
|             ns/day =      79.82   seconds/ns =    1082.38
|
|     Average timings for all steps:
|         Elapsed(s) =       0.22 Per Step(ms) =       2.16
|             ns/day =      79.88   seconds/ns =    1081.56
|     -----------------------------------------------------

|  Master Setup CPU time:            1.76 seconds
|  Master NonSetup CPU time:         0.21 seconds
|  Master Total CPU time:            1.97 seconds     0.00 hours

|  Master Setup wall time:           3    seconds
|  Master NonSetup wall time:        0    seconds
|  Master Total wall time:           3    seconds     0.00 hours
