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

| PMEMD implementation of SANDER, Release 14

| Run on 03/13/2014 at 12:10:04

|   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_semiisotropic_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,                                                                
   csurften=3, gamma_ten=15.0, ninterface=2,                                   
   ntb=2, ntp=3, 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     =       3
     pres0   =   1.00000, comp    =  44.60000, taup    =   2.00000

Constant surface tension:
     csurften  =       3
     gamma_ten =  15.00000 ninterface =       2

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
                                                    SURFTEN    =       -40.7038
                                                    Density    =         1.0197
 ------------------------------------------------------------------------------


 NSTEP =        2   TIME(PS) =  919999.997  TEMP(K) =   307.56  PRESS =   306.2
 Etot   =    -31484.6604  EKtot   =     20626.7578  EPtot      =    -52111.4182
 BOND   =      2172.6060  ANGLE   =      9339.9831  DIHED      =      6273.8290
 1-4 NB =      1890.0341  1-4 EEL =     -2402.8379  VDWAALS    =     -1164.8133
 EELEC  =    -68220.2192  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      3985.6092  VIRIAL  =      2078.5164  VOLUME     =    288487.7984
                                                    SURFTEN    =       -25.1994
                                                    Density    =         1.0197
 ------------------------------------------------------------------------------


 NSTEP =        3   TIME(PS) =  919999.999  TEMP(K) =   317.43  PRESS =   650.0
 Etot   =    -30161.9132  EKtot   =     21288.4590  EPtot      =    -51450.3722
 BOND   =      2189.3524  ANGLE   =      9293.9941  DIHED      =      6273.8889
 1-4 NB =      1919.2543  1-4 EEL =     -2394.9151  VDWAALS    =     -1009.1491
 EELEC  =    -67722.7978  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      3989.2749  VIRIAL  =       -59.4085  VOLUME     =    288492.0814
                                                    SURFTEN    =       -26.7336
                                                    Density    =         1.0197
 ------------------------------------------------------------------------------


 NSTEP =        4   TIME(PS) =  920000.001  TEMP(K) =   329.70  PRESS =  1154.3
 Etot   =    -28199.2665  EKtot   =     22111.5566  EPtot      =    -50310.8232
 BOND   =      2238.6328  ANGLE   =      9269.2023  DIHED      =      6273.1721
 1-4 NB =      1953.8521  1-4 EEL =     -2385.4443  VDWAALS    =      -811.2429
 EELEC  =    -66848.9953  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      3994.1510  VIRIAL  =     -3195.8627  VOLUME     =    288500.7881
                                                    SURFTEN    =       -49.9106
                                                    Density    =         1.0196
 ------------------------------------------------------------------------------


 NSTEP =        5   TIME(PS) =  920000.003  TEMP(K) =   343.29  PRESS =  1837.6
 Etot   =    -25631.9089  EKtot   =     23022.5313  EPtot      =    -48654.4402
 BOND   =      2289.8777  ANGLE   =      9264.2988  DIHED      =      6271.4334
 1-4 NB =      1987.9063  1-4 EEL =     -2375.9062  VDWAALS    =      -584.3880
 EELEC  =    -65507.6623  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4001.6547  VIRIAL  =     -7445.6793  VOLUME     =    288515.9838
                                                    SURFTEN    =       -89.6560
                                                    Density    =         1.0196
 ------------------------------------------------------------------------------


 NSTEP =        6   TIME(PS) =  920000.005  TEMP(K) =   357.16  PRESS =  2710.1
 Etot   =    -22528.1012  EKtot   =     23952.7559  EPtot      =    -46480.8571
 BOND   =      2318.2586  ANGLE   =      9265.4490  DIHED      =      6271.3766
 1-4 NB =      2017.8860  1-4 EEL =     -2367.7122  VDWAALS    =      -345.1035
 EELEC  =    -63641.0115  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4014.0004  VIRIAL  =    -12869.7885  VOLUME     =    288539.9736
                                                    SURFTEN    =      -141.6857
                                                    Density    =         1.0195
 ------------------------------------------------------------------------------


 NSTEP =        7   TIME(PS) =  920000.007  TEMP(K) =   370.36  PRESS =  3759.5
 Etot   =    -18985.8877  EKtot   =     24837.9375  EPtot      =    -43823.8252
 BOND   =      2314.3052  ANGLE   =      9259.9458  DIHED      =      6277.1748
 1-4 NB =      2042.5673  1-4 EEL =     -2362.2822  VDWAALS    =      -107.3581
 EELEC  =    -61248.1780  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4034.2663  VIRIAL  =    -19389.9586  VOLUME     =    288575.1932
                                                    SURFTEN    =      -205.1426
                                                    Density    =         1.0194
 ------------------------------------------------------------------------------


 NSTEP =        8   TIME(PS) =  920000.009  TEMP(K) =   381.99  PRESS =  4944.2
 Etot   =    -15119.0568  EKtot   =     25617.9766  EPtot      =    -40737.0334
 BOND   =      2282.1048  ANGLE   =      9256.4539  DIHED      =      6291.3487
 1-4 NB =      2062.0257  1-4 EEL =     -2360.9308  VDWAALS    =       122.9717
 EELEC  =    -58391.0074  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4066.2462  VIRIAL  =    -26744.7792  VOLUME     =    288623.9231
                                                    SURFTEN    =      -275.8116
                                                    Density    =         1.0192
 ------------------------------------------------------------------------------


 NSTEP =        9   TIME(PS) =  920000.011  TEMP(K) =   391.30  PRESS =  6214.9
 Etot   =    -11045.4149  EKtot   =     26242.4063  EPtot      =    -37287.8212
 BOND   =      2236.6915  ANGLE   =      9288.4000  DIHED      =      6312.7089
 1-4 NB =      2077.1943  1-4 EEL =     -2364.4125  VDWAALS    =       346.4115
 EELEC  =    -55184.8149  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4113.5659  VIRIAL  =    -34624.6020  VOLUME     =    288687.9116
                                                    SURFTEN    =      -343.9453
                                                    Density    =         1.0190
 ------------------------------------------------------------------------------


 NSTEP =       10   TIME(PS) =  920000.013  TEMP(K) =   398.20  PRESS =  7530.8
 Etot   =     -6884.0077  EKtot   =     26705.4980  EPtot      =    -33589.5058
 BOND   =      2197.9148  ANGLE   =      9372.6688  DIHED      =      6337.8245
 1-4 NB =      2090.6893  1-4 EEL =     -2372.4640  VDWAALS    =       563.1499
 EELEC  =    -51779.2891  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4181.0475  VIRIAL  =    -42772.2603  VOLUME     =    288768.2748
                                                    SURFTEN    =      -397.2603
                                                    Density    =         1.0187
 ------------------------------------------------------------------------------


 NSTEP =       11   TIME(PS) =  920000.015  TEMP(K) =   403.44  PRESS =  8846.7
 Etot   =     -2786.1423  EKtot   =     27056.6504  EPtot      =    -29842.7927
 BOND   =      2180.1021  ANGLE   =      9475.9762  DIHED      =      6362.7447
 1-4 NB =      2106.7047  1-4 EEL =     -2383.7583  VDWAALS    =       752.2800
 EELEC  =    -48336.8421  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4272.5466  VIRIAL  =    -50903.9697  VOLUME     =    288865.6077
                                                    SURFTEN    =      -423.3447
                                                    Density    =         1.0183
 ------------------------------------------------------------------------------


 NSTEP =       12   TIME(PS) =  920000.017  TEMP(K) =   408.15  PRESS = 10117.5
 Etot   =      1164.5609  EKtot   =     27372.6934  EPtot      =    -26208.1324
 BOND   =      2183.9281  ANGLE   =      9536.1590  DIHED      =      6382.1843
 1-4 NB =      2129.2031  1-4 EEL =     -2396.3527  VDWAALS    =       966.8922
 EELEC  =    -45010.1464  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4390.7082  VIRIAL  =    -58736.5398  VOLUME     =    288979.9269
                                                    SURFTEN    =      -418.5104
                                                    Density    =         1.0179
 ------------------------------------------------------------------------------


 NSTEP =       13   TIME(PS) =  920000.019  TEMP(K) =   413.85  PRESS = 11315.0
 Etot   =      4912.1886  EKtot   =     27754.8828  EPtot      =    -22842.6943
 BOND   =      2198.7451  ANGLE   =      9522.7897  DIHED      =      6391.0798
 1-4 NB =      2158.6822  1-4 EEL =     -2408.2621  VDWAALS    =      1218.3880
 EELEC  =    -41924.1170  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4537.2298  VIRIAL  =    -66093.7841  VOLUME     =    289110.6697
                                                    SURFTEN    =      -391.9457
                                                    Density    =         1.0175
 ------------------------------------------------------------------------------


 NSTEP =       14   TIME(PS) =  920000.021  TEMP(K) =   421.14  PRESS = 12427.7
 Etot   =      8428.8763  EKtot   =     28243.3594  EPtot      =    -19814.4831
 BOND   =      2214.8273  ANGLE   =      9478.5275  DIHED      =      6390.5202
 1-4 NB =      2189.5854  1-4 EEL =     -2417.9000  VDWAALS    =      1495.7660
 EELEC  =    -39165.8095  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4711.4889  VIRIAL  =    -72904.9608  VOLUME     =    289256.9127
                                                    SURFTEN    =      -352.1071
                                                    Density    =         1.0170
 ------------------------------------------------------------------------------


 NSTEP =       15   TIME(PS) =  920000.023  TEMP(K) =   429.70  PRESS = 13446.6
 Etot   =     11716.0790  EKtot   =     28817.4883  EPtot      =    -17101.4092
 BOND   =      2230.8624  ANGLE   =      9465.5590  DIHED      =      6388.5621
 1-4 NB =      2221.2661  1-4 EEL =     -2424.2678  VDWAALS    =      1798.6630
 EELEC  =    -36782.0541  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4912.0934  VIRIAL  =    -79113.9186  VOLUME     =    289417.5854
                                                    SURFTEN    =      -294.1744
                                                    Density    =         1.0164
 ------------------------------------------------------------------------------


 NSTEP =       16   TIME(PS) =  920000.025  TEMP(K) =   439.44  PRESS = 14353.4
 Etot   =     14792.3499  EKtot   =     29471.2285  EPtot      =    -14678.8786
 BOND   =      2246.9340  ANGLE   =      9501.3131  DIHED      =      6393.4109
 1-4 NB =      2258.3947  1-4 EEL =     -2426.9835  VDWAALS    =      2136.6866
 EELEC  =    -34788.6344  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      5136.1757  VIRIAL  =    -84610.4003  VOLUME     =    289591.4981
                                                    SURFTEN    =      -205.2475
                                                    Density    =         1.0158
 ------------------------------------------------------------------------------


 NSTEP =       17   TIME(PS) =  920000.027  TEMP(K) =   451.23  PRESS = 15128.0
 Etot   =     17696.6020  EKtot   =     30261.6621  EPtot      =    -12565.0601
 BOND   =      2255.6715  ANGLE   =      9549.2914  DIHED      =      6406.3453
 1-4 NB =      2298.5059  1-4 EEL =     -2426.2209  VDWAALS    =      2524.4839
 EELEC  =    -33173.1371  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      5380.4250  VIRIAL  =    -89270.3041  VOLUME     =    289777.2277
                                                    SURFTEN    =       -99.0944
                                                    Density    =         1.0151
 ------------------------------------------------------------------------------


 NSTEP =       18   TIME(PS) =  920000.029  TEMP(K) =   466.82  PRESS = 15687.5
 Etot   =     20400.1496  EKtot   =     31307.2441  EPtot      =    -10907.0945
 BOND   =      2249.1201  ANGLE   =      9569.5044  DIHED      =      6421.8122
 1-4 NB =      2339.1708  1-4 EEL =     -2422.5177  VDWAALS    =      2830.2436
 EELEC  =    -31894.4279  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      5641.1383  VIRIAL  =    -92576.4565  VOLUME     =    289973.0877
                                                    SURFTEN    =       -58.4397
                                                    Density    =         1.0144
 ------------------------------------------------------------------------------


 NSTEP =       19   TIME(PS) =  920000.031  TEMP(K) =   483.62  PRESS = 16176.0
 Etot   =     22945.2696  EKtot   =     32433.6016  EPtot      =     -9488.3320
 BOND   =      2231.6446  ANGLE   =      9598.1538  DIHED      =      6434.3298
 1-4 NB =      2382.7653  1-4 EEL =     -2416.5997  VDWAALS    =      3168.2087
 EELEC  =    -30886.8344  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      5910.8896  VIRIAL  =    -95435.8391  VOLUME     =    290176.3158
                                                    SURFTEN    =       -97.2334
                                                    Density    =         1.0137
 ------------------------------------------------------------------------------


 NSTEP =       20   TIME(PS) =  920000.033  TEMP(K) =   500.53  PRESS = 16731.7
 Etot   =     25409.4506  EKtot   =     33567.9609  EPtot      =     -8158.5104
 BOND   =      2217.9026  ANGLE   =      9661.4927  DIHED      =      6443.7858
 1-4 NB =      2427.4067  1-4 EEL =     -2408.6332  VDWAALS    =      3584.9443
 EELEC  =    -30085.4093  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      6178.5697  VIRIAL  =    -98725.7326  VOLUME     =    290386.0077
                                                    SURFTEN    =       -83.9776
                                                    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 =  8172.5
 Etot   =     -4875.6575  EKtot   =     26545.4821  EPtot      =    -31421.1396
 BOND   =      2232.3462  ANGLE   =      9417.8227  DIHED      =      6343.6547
 1-4 NB =      2121.2937  1-4 EEL =     -2396.3092  VDWAALS    =       811.1143
 EELEC  =    -49951.0621  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =      4571.6722  VIRIAL  =    -46505.6350  VOLUME     =    289060.6389
                                                    SURFTEN    =      -201.0062
                                                    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 =  5819.0
 Etot   =     19415.6390  EKtot   =      3774.1652  EPtot      =     15732.6448
 BOND   =        42.1443  ANGLE   =       129.3208  DIHED      =        62.0517
 1-4 NB =       158.3113  1-4 EEL =        22.5368  VDWAALS    =      1461.0787
 EELEC  =     13986.3162  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 EKCMT  =       694.8767  VIRIAL  =     35810.2586  VOLUME     =       606.4552
                                                    SURFTEN    =       143.2113
                                                    Density    =         0.0021
 ------------------------------------------------------------------------------

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

|  NonSetup CPU Time in Major Routines, Average for All Tasks:
|
|     Routine           Sec        %
|     ------------------------------
|     DataDistrib       0.00    0.49
|     Nonbond           0.09   42.82
|     Bond              0.00    0.00
|     Angle             0.00    0.00
|     Dihedral          0.00    0.00
|     Shake             0.00    0.00
|     RunMD             0.12   56.45
|     Other             0.00    0.24
|     ------------------------------
|     Total             0.21

|  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    0.24
|     ---------------------------------
|     Total                0.00    0.24

|  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) =       0.31 Per Step(ms) =      16.26
|             ns/day =      10.63   seconds/ns =    8130.60
|
|     Average timings for all steps:
|         Elapsed(s) =       0.32 Per Step(ms) =      16.12
|             ns/day =      10.72   seconds/ns =    8062.15
|     -----------------------------------------------------

|  Master Setup CPU time:            2.05 seconds
|  Master NonSetup CPU time:         0.31 seconds
|  Master Total CPU time:            2.36 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
