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

| PMEMD implementation of SANDER, Release 14

| Run on 03/13/2014 at 12:09:55

|   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/lipid_npt_tests
|          Hostname: c557-003

  [-O]verwriting output

File Assignments:
|   MDIN: mdin                                                                  
|  MDOUT: mdout_npt_isotropic_lipid14                                           
| INPCRD: inpcrd                                                                
|   PARM: prmtop                                                                
| RESTRT: restrt                                                                
|   REFC: refc                                                                  
|  MDVEL: mdvel                                                                 
|   MDEN: mden                                                                  
|  MDCRD: mdcrd                                                                 
| MDINFO: mdinfo                                                                
|LOGFILE: logfile                                                               
|  MDFRC: mdfrc                                                                 


 Here is the input file:

 short md, nve ensemble                                                        
 &cntrl                                                                        
   imin=0, ntx=5, irest=1,                                                     
   ntc=2, ntf=2, tol=0.0000001,                                                
   nstlim=20, ntt=1, tautp=5.0,                                                
   temp0=303.0,                                                                
   ntb=2, ntp=1, cut=10.0, taup=2.0,                                           
   ntpr=1, ntwr=10000,ntwx=0,                                                  
   dt=0.002,                                                                   
 /                                                                             
 &ewald                                                                        
  netfrc=0, NFFT1=64, NFFT2=72, NFFT3=80,                                      
 /                                                                             


 
|--------------------- 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 =    30.733

| New format PARM file being parsed.
| Version =    1.000 Date = 10/11/13 Time = 15:52:38

| Note: 1-4 EEL scale factors are being read from the topology file.

| Note: 1-4 VDW scale factors are being read from the topology file.
| Duplicated    0 dihedrals

| Duplicated    0 dihedrals

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

 getting new box info from bottom of inpcrd

 NATOM  =   30282 NTYPES =      15 NBONH =   23346 MBONA  =    6784
 NTHETH =   25728 MTHETA =    7808 NPHIH =   41984 MPHIA  =   25088
 NHPARM =       0 NPARM  =       0 NNB   =  114864 NRES   =    4606
 NBONA  =    6784 NTHETA =    7808 NPHIA =   25088 NUMBND =      18
 NUMANG =      30 NPTRA  =      54 NATYP =      18 NPHB   =       1
 IFBOX  =       1 NMXRS  =      50 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

| Coordinate Index Table dimensions:    10   10   12
| Direct force subcell size =     6.1466    6.5010    6.0162

     BOX TYPE: RECTILINEAR

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

default_name                                                                    

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    =       1, ntrx    =       1, ntwr    =   10000
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, 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     =  10.00000, intdiel =   1.00000

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

Molecular dynamics:
     nstlim  =        20, nscm    =      1000, nrespa  =         1
     t       =   0.00000, dt      =   0.00200, vlimit  =  -1.00000

Berendsen (weak-coupling) temperature regulation:
     temp0   = 303.00000, tempi   =   0.00000, tautp   =   5.00000

Pressure regulation:
     ntp     =       1
     pres0   =   1.00000, comp    =  44.60000, taup    =   2.00000

SHAKE:
     ntc     =       2, jfastw  =       0
     tol     =   0.00000

| 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 =   61.466   Box Y =   65.010   Box Z =   72.195
     Alpha =   90.000   Beta  =   90.000   Gamma =   90.000
     NFFT1 =   64       NFFT2 =   72       NFFT3 =   80
     Cutoff=   10.000   Tol   =0.100E-04
     Ewald Coefficient =  0.27511
     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
--------------------------------------------------------------------------------

default_name                                                                    
 begin time read from input coords =919999.993 ps

 
 Number of triangulated 3-point waters found:     4198

     Sum of charges from parm topology file =  -0.00102514
     Forcing neutrality...

| Dynamic Memory, Types Used:
| Reals             1621660
| Integers          3122602

| Nonbonded Pairs Initial Allocation:     5932243

| GPU memory information (estimate):
| KB of GPU memory in use:     63794
| KB of CPU memory in use:     47845

| 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 =   0.8314E-11   at   2.736960
 ---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
|  with   50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt.   2.33
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
|  with   50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt.   2.80
|---------------------------------------------------

 NSTEP =        1   TIME(PS) =  919999.995  TEMP(K) =   301.45  PRESS =   112.3
 Etot   =    -32152.3167  EKtot   =     20216.9922  EPtot      =    -52369.3089
 BOND   =      2197.4430  ANGLE   =      9387.2922  DIHED      =      6275.5612
 1-4 NB =      1872.7797  1-4 EEL =     -2407.7819  VDWAALS    =     -1264.7485
 EELEC  =    -68429.8545  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      3982.3621  VIRIAL  =      3283.0278  VOLUME     =    288486.0103
                                                    Density    =         1.0197
 ------------------------------------------------------------------------------


 NSTEP =        2   TIME(PS) =  919999.997  TEMP(K) =   307.56  PRESS =   306.5
 Etot   =    -31484.6631  EKtot   =     20626.7578  EPtot      =    -52111.4209
 BOND   =      2172.6060  ANGLE   =      9339.9831  DIHED      =      6273.8290
 1-4 NB =      1890.0341  1-4 EEL =     -2402.8379  VDWAALS    =     -1164.7179
 EELEC  =    -68220.3173  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      3985.6092  VIRIAL  =      2076.3630  VOLUME     =    288487.4420
                                                    Density    =         1.0197
 ------------------------------------------------------------------------------


 NSTEP =        3   TIME(PS) =  919999.999  TEMP(K) =   317.43  PRESS =   650.7
 Etot   =    -30161.9021  EKtot   =     21288.4609  EPtot      =    -51450.3630
 BOND   =      2189.3524  ANGLE   =      9293.9942  DIHED      =      6273.8889
 1-4 NB =      1919.2544  1-4 EEL =     -2394.9151  VDWAALS    =     -1008.9443
 EELEC  =    -67722.9936  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      3989.2750  VIRIAL  =       -63.6403  VOLUME     =    288491.3730
                                                    Density    =         1.0197
 ------------------------------------------------------------------------------


 NSTEP =        4   TIME(PS) =  920000.001  TEMP(K) =   329.70  PRESS =  1155.3
 Etot   =    -28199.2445  EKtot   =     22111.5664  EPtot      =    -50310.8109
 BOND   =      2238.6327  ANGLE   =      9269.2027  DIHED      =      6273.1721
 1-4 NB =      1953.8523  1-4 EEL =     -2385.4444  VDWAALS    =      -810.9558
 EELEC  =    -66849.2707  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      3994.1513  VIRIAL  =     -3202.0030  VOLUME     =    288499.7320
                                                    Density    =         1.0196
 ------------------------------------------------------------------------------


 NSTEP =        5   TIME(PS) =  920000.003  TEMP(K) =   343.29  PRESS =  1839.0
 Etot   =    -25631.8589  EKtot   =     23022.5469  EPtot      =    -48654.4057
 BOND   =      2289.8775  ANGLE   =      9264.3001  DIHED      =      6271.4336
 1-4 NB =      1987.9067  1-4 EEL =     -2375.9064  VDWAALS    =      -584.0013
 EELEC  =    -65508.0160  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4001.6557  VIRIAL  =     -7454.0949  VOLUME     =    288514.5839
                                                    Density    =         1.0196
 ------------------------------------------------------------------------------


 NSTEP =        6   TIME(PS) =  920000.005  TEMP(K) =   357.16  PRESS =  2711.9
 Etot   =    -22528.0100  EKtot   =     23952.7773  EPtot      =    -46480.7874
 BOND   =      2318.2584  ANGLE   =      9265.4515  DIHED      =      6271.3769
 1-4 NB =      2017.8869  1-4 EEL =     -2367.7127  VDWAALS    =      -344.6200
 EELEC  =    -63641.4284  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4014.0027  VIRIAL  =    -12880.8149  VOLUME     =    288538.2346
                                                    Density    =         1.0195
 ------------------------------------------------------------------------------


 NSTEP =        7   TIME(PS) =  920000.007  TEMP(K) =   370.36  PRESS =  3761.8
 Etot   =    -18985.7269  EKtot   =     24837.9668  EPtot      =    -43823.6937
 BOND   =      2314.3049  ANGLE   =      9259.9495  DIHED      =      6277.1752
 1-4 NB =      2042.5688  1-4 EEL =     -2362.2829  VDWAALS    =      -106.7616
 EELEC  =    -61248.6476  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4034.2710  VIRIAL  =    -19404.3556  VOLUME     =    288573.1205
                                                    Density    =         1.0194
 ------------------------------------------------------------------------------


 NSTEP =        8   TIME(PS) =  920000.009  TEMP(K) =   381.99  PRESS =  4947.2
 Etot   =    -15118.8212  EKtot   =     25618.0176  EPtot      =    -40736.8388
 BOND   =      2282.1042  ANGLE   =      9256.4580  DIHED      =      6291.3493
 1-4 NB =      2062.0281  1-4 EEL =     -2360.9319  VDWAALS    =       123.6619
 EELEC  =    -58391.5084  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4066.2550  VIRIAL  =    -26762.9313  VOLUME     =    288621.5237
                                                    Density    =         1.0192
 ------------------------------------------------------------------------------


 NSTEP =        9   TIME(PS) =  920000.011  TEMP(K) =   391.30  PRESS =  6218.6
 Etot   =    -11045.0610  EKtot   =     26242.4590  EPtot      =    -37287.5199
 BOND   =      2236.6903  ANGLE   =      9288.4032  DIHED      =      6312.7095
 1-4 NB =      2077.1977  1-4 EEL =     -2364.4142  VDWAALS    =       347.2284
 EELEC  =    -55185.3348  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4113.5808  VIRIAL  =    -34647.7205  VOLUME     =    288685.1932
                                                    Density    =         1.0190
 ------------------------------------------------------------------------------


 NSTEP =       10   TIME(PS) =  920000.013  TEMP(K) =   398.21  PRESS =  7535.5
 Etot   =     -6883.5145  EKtot   =     26705.5625  EPtot      =    -33589.0770
 BOND   =      2197.9127  ANGLE   =      9372.6694  DIHED      =      6337.8251
 1-4 NB =      2090.6940  1-4 EEL =     -2372.4665  VDWAALS    =       564.0898
 EELEC  =    -51779.8015  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4181.0715  VIRIAL  =    -42801.0990  VOLUME     =    288765.2476
                                                    Density    =         1.0187
 ------------------------------------------------------------------------------


 NSTEP =       11   TIME(PS) =  920000.015  TEMP(K) =   403.44  PRESS =  8852.4
 Etot   =     -2785.5061  EKtot   =     27056.7402  EPtot      =    -29842.2463
 BOND   =      2180.0991  ANGLE   =      9475.9745  DIHED      =      6362.7451
 1-4 NB =      2106.7110  1-4 EEL =     -2383.7618  VDWAALS    =       753.3120
 EELEC  =    -48337.3264  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4272.5830  VIRIAL  =    -50939.1494  VOLUME     =    288862.2835
                                                    Density    =         1.0183
 ------------------------------------------------------------------------------


 NSTEP =       12   TIME(PS) =  920000.017  TEMP(K) =   408.16  PRESS = 10124.2
 Etot   =      1165.3338  EKtot   =     27372.8184  EPtot      =    -26207.4846
 BOND   =      2183.9248  ANGLE   =      9536.1599  DIHED      =      6382.1847
 1-4 NB =      2129.2117  1-4 EEL =     -2396.3576  VDWAALS    =       967.9972
 EELEC  =    -45010.6053  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4390.7614  VIRIAL  =    -58777.9593  VOLUME     =    288976.3188
                                                    Density    =         1.0179
 ------------------------------------------------------------------------------


 NSTEP =       13   TIME(PS) =  920000.019  TEMP(K) =   413.85  PRESS = 11322.7
 Etot   =      4913.1127  EKtot   =     27755.0449  EPtot      =    -22841.9322
 BOND   =      2198.7425  ANGLE   =      9522.8013  DIHED      =      6391.0803
 1-4 NB =      2158.6940  1-4 EEL =     -2408.2687  VDWAALS    =      1219.5689
 EELEC  =    -41924.5506  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4537.3023  VIRIAL  =    -66141.2120  VOLUME     =    289106.7905
                                                    Density    =         1.0175
 ------------------------------------------------------------------------------


 NSTEP =       14   TIME(PS) =  920000.021  TEMP(K) =   421.14  PRESS = 12436.3
 Etot   =      8429.8714  EKtot   =     28243.5527  EPtot      =    -19813.6813
 BOND   =      2214.8253  ANGLE   =      9478.5529  DIHED      =      6390.5210
 1-4 NB =      2189.6012  1-4 EEL =     -2417.9085  VDWAALS    =      1496.9549
 EELEC  =    -39166.2282  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4711.5827  VIRIAL  =    -72957.4821  VOLUME     =    289252.7748
                                                    Density    =         1.0170
 ------------------------------------------------------------------------------


 NSTEP =       15   TIME(PS) =  920000.023  TEMP(K) =   429.70  PRESS = 13455.9
 Etot   =     11717.1451  EKtot   =     28817.7402  EPtot      =    -17100.5951
 BOND   =      2230.8598  ANGLE   =      9465.5883  DIHED      =      6388.5626
 1-4 NB =      2221.2868  1-4 EEL =     -2424.2784  VDWAALS    =      1799.8779
 EELEC  =    -36782.4922  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4912.2076  VIRIAL  =    -79170.6800  VOLUME     =    289413.1991
                                                    Density    =         1.0164
 ------------------------------------------------------------------------------


 NSTEP =       16   TIME(PS) =  920000.025  TEMP(K) =   439.45  PRESS = 14363.2
 Etot   =     14793.4131  EKtot   =     29471.5508  EPtot      =    -14678.1377
 BOND   =      2246.9284  ANGLE   =      9501.3297  DIHED      =      6393.4103
 1-4 NB =      2258.4206  1-4 EEL =     -2426.9956  VDWAALS    =      2137.8729
 EELEC  =    -34789.1041  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      5136.3070  VIRIAL  =    -84670.3243  VOLUME     =    289586.8721
                                                    Density    =         1.0158
 ------------------------------------------------------------------------------


 NSTEP =       17   TIME(PS) =  920000.027  TEMP(K) =   451.24  PRESS = 15138.1
 Etot   =     17697.5941  EKtot   =     30262.0313  EPtot      =    -12564.4372
 BOND   =      2255.6612  ANGLE   =      9549.2867  DIHED      =      6406.3423
 1-4 NB =      2298.5369  1-4 EEL =     -2426.2334  VDWAALS    =      2525.6393
 EELEC  =    -33173.6702  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      5380.5691  VIRIAL  =    -89331.5337  VOLUME     =    289772.3684
                                                    Density    =         1.0151
 ------------------------------------------------------------------------------


 NSTEP =       18   TIME(PS) =  920000.029  TEMP(K) =   466.83  PRESS = 15698.1
 Etot   =     20401.1047  EKtot   =     31307.5762  EPtot      =    -10906.4715
 BOND   =      2249.1047  ANGLE   =      9569.4615  DIHED      =      6421.8033
 1-4 NB =      2339.2052  1-4 EEL =     -2422.5287  VDWAALS    =      2831.4724
 EELEC  =    -31894.9899  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      5641.2918  VIRIAL  =    -92640.7033  VOLUME     =    289967.9976
                                                    Density    =         1.0145
 ------------------------------------------------------------------------------


 NSTEP =       19   TIME(PS) =  920000.031  TEMP(K) =   483.62  PRESS = 16186.3
 Etot   =     22946.2571  EKtot   =     32434.0371  EPtot      =     -9487.7800
 BOND   =      2231.6252  ANGLE   =      9597.9974  DIHED      =      6434.3138
 1-4 NB =      2382.7911  1-4 EEL =     -2416.6096  VDWAALS    =      3169.5064
 EELEC  =    -30887.4043  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      5910.9998  VIRIAL  =    -95498.6776  VOLUME     =    290171.0011
                                                    Density    =         1.0138
 ------------------------------------------------------------------------------


 NSTEP =       20   TIME(PS) =  920000.033  TEMP(K) =   500.54  PRESS = 16741.8
 Etot   =     25410.5053  EKtot   =     33568.5508  EPtot      =     -8158.0454
 BOND   =      2217.8810  ANGLE   =      9661.3010  DIHED      =      6443.7711
 1-4 NB =      2427.4306  1-4 EEL =     -2408.6443  VDWAALS    =      3586.2073
 EELEC  =    -30085.9921  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      6178.6345  VIRIAL  =    -98786.9527  VOLUME     =    290380.4651
                                                    Density    =         1.0130
 ------------------------------------------------------------------------------


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


 NSTEP =       20   TIME(PS) =  920000.033  TEMP(K) =   395.82  PRESS =  8177.9
 Etot   =     -4875.1144  EKtot   =     26545.6375  EPtot      =    -31420.7519
 BOND   =      2232.3417  ANGLE   =      9417.8079  DIHED      =      6343.6528
 1-4 NB =      2121.3046  1-4 EEL =     -2396.3140  VDWAALS    =       811.9320
 EELEC  =    -49951.4768  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4571.7237  VIRIAL  =    -46538.5972  VOLUME     =    289057.6266
                                                    Density    =         1.0177
 ------------------------------------------------------------------------------


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


 NSTEP =       20   TIME(PS) =  920000.033  TEMP(K) =    56.28  PRESS =  5822.8
 Etot   =     19416.0552  EKtot   =      3774.3188  EPtot      =     15732.9101
 BOND   =        42.1445  ANGLE   =       129.2904  DIHED      =        62.0486
 1-4 NB =       158.3219  1-4 EEL =        22.5405  VDWAALS    =      1461.4702
 EELEC  =     13986.2049  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =       694.9206  VIRIAL  =     35833.3847  VOLUME     =       604.9161
                                                    Density    =         0.0021
 ------------------------------------------------------------------------------

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

|  NonSetup CPU Time in Major Routines, Average for All Tasks:
|
|     Routine           Sec        %
|     ------------------------------
|     DataDistrib       0.00    0.00
|     Nonbond           0.09   43.66
|     Bond              0.00    0.00
|     Angle             0.00    0.00
|     Dihedral          0.00    0.00
|     Shake             0.00    0.49
|     RunMD             0.11   55.85
|     Other             0.00    0.00
|     ------------------------------
|     Total             0.20

|  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) =       0.30 Per Step(ms) =      15.94
|             ns/day =      10.84   seconds/ns =    7971.87
|
|     Average timings for all steps:
|         Elapsed(s) =       0.32 Per Step(ms) =      15.84
|             ns/day =      10.91   seconds/ns =    7922.28
|     -----------------------------------------------------

|  Master Setup CPU time:            2.03 seconds
|  Master NonSetup CPU time:         0.31 seconds
|  Master Total CPU time:            2.34 seconds     0.00 hours

|  Master Setup wall time:           4    seconds
|  Master NonSetup wall time:        0    seconds
|  Master Total wall time:           4    seconds     0.00 hours
