 ******************************************************************
 *************  stfc/ccp5  program  library  package  ** D ********
 *************  daresbury laboratory general purpose  *** L *******
 **         **  classical molecular dynamics program  **** \ ******
 ** DL_POLY **  authors:   i.t.todorov   &   w.smith  ***** P *****
 **         **  version:  4.05       /     july 2013  ****** O ****
 *************  execution on            1    node(s)  ******* L ***
 *************  contributors' list:                   ******** Y **
 *************  ------------------------------------  *************
 *************  i.j.bush & r.davidchak                *************
 ******************************************************************

 ******************************************************************
 ****  ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~  ****
 ****  Please do cite `J. Mater. Chem.', 16, 1911-1918 (2006)  ****
 ****  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  ****
 ****  when publishing research data obtained using DL_POLY_4  ****
 ****  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ****
 ******************************************************************


 I/O read method: parallel by using MPI-I/O (assumed)
 I/O readers (assumed)                   1
 I/O read batch size (assumed)     2000000
 I/O read buffer size (assumed)      20000
 I/O parallel read error checking off (assumed)

 I/O write method: parallel by using MPI-I/O (assumed)
 I/O write type: data sorting on (assumed)
 I/O writers (assumed)                   1
 I/O write batch size (assumed)    2000000
 I/O write buffer size (assumed)     20000
 I/O parallel write error checking off (assumed)


 node/domain decomposition (x,y,z):      1     1     1

 link-cell decomposition 1 (x,y,z):      4     4     4

 **********************************************************************************************************************************
 **********************************************************************************************************************************
 **********************************************************************************************************************************
 ************************     # coarse-grained spce water                                                  ************************
 **********************************************************************************************************************************
 **********************************************************************************************************************************
 **********************************************************************************************************************************


 SIMULATION CONTROL PARAMETERS

 simulation temperature (K)          3.0000E+02

 simulation pressure (katms)         0.0000E+00

 Integration : Velocity Verlet
 Ensemble : NVT Langevin (Stochastic Dynamics)
 thermostat friction     (ps^-1)     5.0000E+00

 real space cutoff (Ang)             9.0000E+00

 selected number of timesteps        10000

 equilibration period (steps)        15000

 data printing interval (steps)        100

 data stacking interval (steps)        100

 statistics file interval              100

 clean start requested

 Electrostatics switched off!!!

 vdw cutoff reset to (Ang)           9.0000E+00

 fixed simulation timestep (ps)      2.0000E-03

 data dumping interval (steps)        1000

 allocated job run time   (s)        1.0000E+04

 allocated job close time (s)        0.0000E+00


 SYSTEM SPECIFICATION

 energy units = eV


 number of molecular types               1


 molecular species type                  1

 name of species:             CG                                      

 number of molecules                  2180

 number of atoms/sites                   1

 atomic characteristics:

               site    name             mass         charge      repeat      freeze

                  1    CG            18.015400       0.000000         1         0


 total number of molecules            2180

 total number of sites                   1


 number of specified vdw potentials                1

       pair     atom 1  atom 2     key                              parameters

          1     CG      CG                                    tabulated

 potential tables read from TABLE file

 configuration file name: 

          Coarse-grained water                                                    


 selected image convention               3


 simulation cell vectors

       40.3100000000        0.0000000000        0.0000000000
        0.0000000000       40.3100000000        0.0000000000
        0.0000000000        0.0000000000       40.3100000000


 system volume            65499.5617910    


 long-range correction for: vdw energy     0.000000E+00
                          : vdw pressure   0.000000E+00

 //==============================================================\\
 ||                                                              ||
 ||           SUMMARY  OF  TOPOLOGICAL  DECOMPOSITION            ||
 ||                                                              ||
 ||--------------------------------------------------------------||
 ||  INTERACTION  OR  TYPE  |  GRAND TOTAL | Fully/Partly FROZEN ||
 ||-------------------------+--------------+---------------------||
 ||  all particles/sites    |        2180  |  F            0     ||
 ||  free particles         |        2180  |  F            0     ||
 ||  core-shell units       |           0  |  P            0     ||
 ||  constraint bond units  |           0  |  F            0     ||
 ||  PMF units              |           0  |  P         NONE     ||
 ||  rigid body units       |           0  |  F            0     ||
 ||  tethered atom units    |           0  |  F            0     ||
 ||  chemical bond units    |           0  |  F            0     ||
 ||  bond angle units       |           0  |  F            0     ||
 ||  dihedral angle units   |           0  |  F            0     ||
 ||  inversion angle units  |           0  |  F            0     ||
 \\==============================================================//



 degrees of freedom break-down list
 ----------------------------------
 free particles                6540
 centre of mass                  -3
 non-periodicity                  0
 frozen free particles            0
 shell-pseudo                     0
 constrained                      0
 RB translational                 0
 RB rotational                    0
 ----------------------------------
 total (real)                  6537


 sample of starting configuration on node zero

        i       x(i)        y(i)        z(i)       vx(i)       vy(i)       vz(i)


        1  7.9950E+00 -1.4725E+01 -1.7785E+01 -1.0012E+01  5.0027E-01 -6.0157E+00
      110 -1.3345E+01 -1.0735E+01 -5.5250E+00  5.2385E+00  1.9871E+00  2.9080E+00
      219 -1.1475E+01  7.3050E+00 -1.2545E+01  7.9625E-01 -5.0337E-01 -3.0859E+00
      328 -1.3725E+01  5.0150E+00 -1.1050E+00  7.0543E-01 -4.5878E+00  4.8909E+00
      437  1.9775E+01  4.7150E+00  5.3950E+00  6.0337E+00  4.1219E+00  2.9482E+00
      546  1.8535E+01  1.7025E+01 -7.1550E+00 -1.3408E-01  4.5926E+00 -2.3525E+00
      655  1.2645E+01  1.6850E+00 -7.8850E+00  8.2578E-01 -5.8686E-02  8.0292E-01
      764 -4.8050E+00  5.5250E+00 -1.5655E+01 -3.1454E+00 -3.3497E+00 -8.3173E+00
      873 -1.4395E+01 -1.6795E+01  1.4385E+01  1.5874E-01  3.2085E+00 -1.3745E+00
      982 -1.2575E+01 -4.9550E+00  1.6855E+01 -3.0022E+00  5.1809E-01  5.3039E+00
     1091  1.2675E+01 -1.2655E+01  1.8885E+01 -4.0654E+00  2.7275E+00 -1.0333E+00
     1200 -1.5875E+01  1.7545E+01  6.2450E+00 -3.3998E+00  5.0070E+00  2.7056E+00
     1309  1.1565E+01 -1.0095E+01  1.0985E+01  3.0182E+00 -2.8761E+00 -1.5019E+00
     1418 -1.8085E+01  9.9050E+00  1.6745E+01 -2.0698E+00 -2.4841E+00  2.2017E+00
     1527  1.5655E+01  8.8050E+00 -1.8495E+01  3.7936E+00 -1.6211E+00 -8.1920E-01
     1636 -8.1050E+00 -6.0500E-01  1.3665E+01 -2.8098E+00  2.1743E+00 -1.4157E-01
     1745  9.5750E+00  1.7685E+01  5.0650E+00  7.3289E+00  1.1513E+00  3.9811E+00
     1854 -1.6945E+01 -1.3535E+01 -1.3725E+01  3.8777E+00  6.7317E-01  3.1993E+00
     1963  1.6550E+00 -1.2645E+01 -1.6385E+01  2.6295E+00 -2.3937E-01  3.6133E+00
     2072  1.0395E+01  1.1655E+01 -8.7150E+00 -3.6263E-01 -4.4474E+00 -3.2766E+00



 time elapsed since job start:        0.075 sec

 forces evaluated at (re)start for VV integration...

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

     step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
        0  1.0913E+03  3.0000E+02  1.0068E+03  1.0068E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  0.00000  2.0061E+04  0.0000E+00 -5.6739E+04 -5.6739E+04  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      0.1  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.5794E+02

  rolling  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
        1  1.0765E+03  9.8214E+02  7.9983E+02  7.9983E+02  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  0.00200  1.9247E+04  0.0000E+00 -5.3959E+04 -5.3959E+04  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      0.1  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.3866E+02

  rolling  1.0765E+03  9.8214E+02  7.9983E+02  7.9983E+02  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages  1.9247E+04  0.0000E+00 -5.3959E+04 -5.3959E+04  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.3866E+02
 ----------------------------------------------------------------------------------------------------------------------------------
      100 -1.5203E+03  2.8860E+03 -2.3332E+03 -2.3332E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  0.20000  1.4360E+03  0.0000E+00 -7.2432E+03 -7.2432E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      2.0  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.1369E+01

  rolling -4.0253E+02  4.8907E+03 -1.7800E+03 -1.7800E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages  5.8065E+03  0.0000E+00 -1.5872E+04 -1.5872E+04  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.4989E+02
 ----------------------------------------------------------------------------------------------------------------------------------
      200 -2.3973E+03  1.2100E+03 -2.7381E+03 -2.7381E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  0.40000 -1.9914E+03  0.0000E+00 -5.3616E+02 -5.3616E+02  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      4.0  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.7993E+00

  rolling -2.0408E+03  1.8725E+03 -2.5682E+03 -2.5682E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -5.5845E+02  0.0000E+00 -3.3922E+03 -3.3922E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.5785E+01
 ----------------------------------------------------------------------------------------------------------------------------------
      300 -2.7177E+03  6.3529E+02 -2.8966E+03 -2.8966E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  0.60000 -3.3286E+03  0.0000E+00  2.1906E+03  2.1906E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      6.0  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4748E+01

  rolling -2.5852E+03  8.6257E+02 -2.8281E+03 -2.8281E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -2.7621E+03  0.0000E+00  1.0166E+03  1.0166E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.2706E+00
 ----------------------------------------------------------------------------------------------------------------------------------
      400 -2.8442E+03  4.3599E+02 -2.9670E+03 -2.9670E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  0.80000 -3.9165E+03  0.0000E+00  3.4626E+03  3.4626E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      7.8  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5887E+01

  rolling -2.7911E+03  5.1712E+02 -2.9367E+03 -2.9367E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -3.6578E+03  0.0000E+00  2.8914E+03  2.8914E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.0923E+01
 ----------------------------------------------------------------------------------------------------------------------------------
      500 -2.8993E+03  3.5172E+02 -2.9983E+03 -2.9983E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  1.00000 -4.1759E+03  0.0000E+00  4.0280E+03  4.0280E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      9.5  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.0819E+01

  rolling -2.8753E+03  3.8640E+02 -2.9841E+03 -2.9841E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.0594E+03  0.0000E+00  3.7701E+03  3.7701E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.8587E+01
 ----------------------------------------------------------------------------------------------------------------------------------
      600 -2.9178E+03  3.2015E+02 -3.0080E+03 -3.0080E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  1.20000 -4.2660E+03  0.0000E+00  4.2249E+03  4.2249E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     11.1  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.2546E+01

  rolling -2.9114E+03  3.3576E+02 -3.0060E+03 -3.0060E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.2416E+03  0.0000E+00  4.1798E+03  4.1798E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.2113E+01
 ----------------------------------------------------------------------------------------------------------------------------------
      700 -2.9275E+03  3.2916E+02 -3.0202E+03 -3.0202E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  1.40000 -4.3487E+03  0.0000E+00  4.4490E+03  4.4490E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     12.6  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4309E+01

  rolling -2.9216E+03  3.2497E+02 -3.0131E+03 -3.0131E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.3016E+03  0.0000E+00  4.3232E+03  4.3232E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.3315E+01
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
      800 -2.9388E+03  3.0545E+02 -3.0249E+03 -3.0249E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  1.60000 -4.3862E+03  0.0000E+00  4.5142E+03  4.5142E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     14.2  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4941E+01

  rolling -2.9327E+03  3.1595E+02 -3.0217E+03 -3.0217E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.3615E+03  0.0000E+00  4.4643E+03  4.4643E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4492E+01
 ----------------------------------------------------------------------------------------------------------------------------------
      900 -2.9436E+03  3.0315E+02 -3.0290E+03 -3.0290E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  1.80000 -4.4165E+03  0.0000E+00  4.5894E+03  4.5894E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     15.7  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.5557E+01

  rolling -2.9418E+03  3.0480E+02 -3.0277E+03 -3.0277E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4017E+03  0.0000E+00  4.5515E+03  4.5515E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.5244E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     1000 -2.9491E+03  2.9983E+02 -3.0335E+03 -3.0335E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  2.00000 -4.4539E+03  0.0000E+00  4.6835E+03  4.6835E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     17.3  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6329E+01

  rolling -2.9470E+03  2.9858E+02 -3.0311E+03 -3.0311E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4361E+03  0.0000E+00  4.6353E+03  4.6353E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.5947E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     1100 -2.9505E+03  2.9694E+02 -3.0341E+03 -3.0341E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  2.20000 -4.4613E+03  0.0000E+00  4.6996E+03  4.6996E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     19.3  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6472E+01

  rolling -2.9501E+03  2.9459E+02 -3.0330E+03 -3.0330E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4560E+03  0.0000E+00  4.6837E+03  4.6837E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6355E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     1200 -2.9462E+03  3.0814E+02 -3.0330E+03 -3.0330E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  2.40000 -4.4552E+03  0.0000E+00  4.7006E+03  4.7006E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     20.9  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6429E+01

  rolling -2.9472E+03  3.0088E+02 -3.0320E+03 -3.0320E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4551E+03  0.0000E+00  4.6932E+03  4.6932E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6402E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     1300 -2.9470E+03  3.0544E+02 -3.0330E+03 -3.0330E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  2.60000 -4.4477E+03  0.0000E+00  4.6742E+03  4.6742E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     22.4  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6228E+01

  rolling -2.9479E+03  3.0221E+02 -3.0330E+03 -3.0330E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4555E+03  0.0000E+00  4.6929E+03  4.6929E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6394E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     1400 -2.9463E+03  3.0536E+02 -3.0323E+03 -3.0323E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  2.80000 -4.4574E+03  0.0000E+00  4.7053E+03  4.7053E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     24.0  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6479E+01

  rolling -2.9473E+03  3.0436E+02 -3.0330E+03 -3.0330E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4589E+03  0.0000E+00  4.7063E+03  4.7063E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6492E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     1500 -2.9466E+03  3.0894E+02 -3.0336E+03 -3.0336E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  3.00000 -4.4586E+03  0.0000E+00  4.7100E+03  4.7100E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     25.5  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6501E+01

  rolling -2.9466E+03  3.0717E+02 -3.0331E+03 -3.0331E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4584E+03  0.0000E+00  4.7087E+03  4.7087E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6498E+01
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
     1600 -2.9496E+03  3.0970E+02 -3.0369E+03 -3.0369E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  3.20000 -4.4851E+03  0.0000E+00  4.7809E+03  4.7809E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     27.4  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7068E+01

  rolling -2.9475E+03  3.0721E+02 -3.0341E+03 -3.0341E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4601E+03  0.0000E+00  4.7109E+03  4.7109E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6516E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     1700 -2.9509E+03  2.9901E+02 -3.0351E+03 -3.0351E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  3.40000 -4.4791E+03  0.0000E+00  4.7532E+03  4.7532E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     29.4  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6893E+01

  rolling -2.9495E+03  3.0435E+02 -3.0352E+03 -3.0352E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4790E+03  0.0000E+00  4.7601E+03  4.7601E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6925E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     1800 -2.9513E+03  2.9929E+02 -3.0356E+03 -3.0356E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  3.60000 -4.4896E+03  0.0000E+00  4.7834E+03  4.7834E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     31.2  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7135E+01

  rolling -2.9522E+03  2.9829E+02 -3.0362E+03 -3.0362E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4910E+03  0.0000E+00  4.7846E+03  4.7846E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7150E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     1900 -2.9524E+03  3.0454E+02 -3.0382E+03 -3.0382E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  3.80000 -4.5020E+03  0.0000E+00  4.8204E+03  4.8204E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     32.8  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7409E+01

  rolling -2.9513E+03  3.0168E+02 -3.0363E+03 -3.0363E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4887E+03  0.0000E+00  4.7822E+03  4.7822E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7115E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     2000 -2.9537E+03  3.0521E+02 -3.0397E+03 -3.0397E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  4.00000 -4.5039E+03  0.0000E+00  4.8227E+03  4.8227E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     34.4  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7425E+01

  rolling -2.9532E+03  3.0007E+02 -3.0378E+03 -3.0378E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4950E+03  0.0000E+00  4.7943E+03  4.7943E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7220E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     2100 -2.9538E+03  2.9791E+02 -3.0377E+03 -3.0377E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  4.20000 -4.5021E+03  0.0000E+00  4.8129E+03  4.8129E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     36.0  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7379E+01

  rolling -2.9537E+03  2.9878E+02 -3.0379E+03 -3.0379E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4953E+03  0.0000E+00  4.7932E+03  4.7932E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7217E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     2200 -2.9554E+03  3.0516E+02 -3.0413E+03 -3.0413E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  4.40000 -4.5231E+03  0.0000E+00  4.8751E+03  4.8751E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     37.5  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7847E+01

  rolling -2.9554E+03  2.9799E+02 -3.0394E+03 -3.0394E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5143E+03  0.0000E+00  4.8445E+03  4.8445E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7633E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     2300 -2.9532E+03  3.0334E+02 -3.0386E+03 -3.0386E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  4.60000 -4.5054E+03  0.0000E+00  4.8276E+03  4.8276E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     39.1  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7472E+01

  rolling -2.9553E+03  2.9803E+02 -3.0392E+03 -3.0392E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5088E+03  0.0000E+00  4.8284E+03  4.8284E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7503E+01
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
     2400 -2.9573E+03  2.9835E+02 -3.0414E+03 -3.0414E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  4.80000 -4.5179E+03  0.0000E+00  4.8496E+03  4.8496E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     40.7  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7672E+01

  rolling -2.9544E+03  3.0025E+02 -3.0390E+03 -3.0390E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5083E+03  0.0000E+00  4.8309E+03  4.8309E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7513E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     2500 -2.9571E+03  2.9371E+02 -3.0398E+03 -3.0398E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  5.00000 -4.5170E+03  0.0000E+00  4.8453E+03  4.8453E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     42.2  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7658E+01

  rolling -2.9578E+03  2.9583E+02 -3.0411E+03 -3.0411E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5224E+03  0.0000E+00  4.8606E+03  4.8606E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7772E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     2600 -2.9588E+03  2.9451E+02 -3.0418E+03 -3.0418E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  5.20000 -4.5381E+03  0.0000E+00  4.9038E+03  4.9038E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     43.8  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8126E+01

  rolling -2.9585E+03  2.9584E+02 -3.0418E+03 -3.0418E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5327E+03  0.0000E+00  4.8893E+03  4.8893E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8003E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     2700 -2.9576E+03  2.9083E+02 -3.0396E+03 -3.0396E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  5.40000 -4.5300E+03  0.0000E+00  4.8810E+03  4.8810E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     45.4  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7959E+01

  rolling -2.9585E+03  2.9425E+02 -3.0414E+03 -3.0414E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5360E+03  0.0000E+00  4.8982E+03  4.8982E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8082E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     2800 -2.9564E+03  3.0139E+02 -3.0413E+03 -3.0413E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  5.60000 -4.5294E+03  0.0000E+00  4.8887E+03  4.8887E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     46.9  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7973E+01

  rolling -2.9565E+03  3.0018E+02 -3.0411E+03 -3.0411E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5323E+03  0.0000E+00  4.8965E+03  4.8965E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8041E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     2900 -2.9577E+03  2.9790E+02 -3.0416E+03 -3.0416E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  5.80000 -4.5348E+03  0.0000E+00  4.8992E+03  4.8992E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     48.5  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8074E+01

  rolling -2.9579E+03  2.9816E+02 -3.0419E+03 -3.0419E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5345E+03  0.0000E+00  4.8976E+03  4.8976E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8060E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     3000 -2.9556E+03  3.0828E+02 -3.0424E+03 -3.0424E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  6.00000 -4.5365E+03  0.0000E+00  4.9163E+03  4.9163E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     50.0  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8164E+01

  rolling -2.9570E+03  3.0146E+02 -3.0419E+03 -3.0419E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5322E+03  0.0000E+00  4.8953E+03  4.8953E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8026E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     3100 -2.9581E+03  2.9646E+02 -3.0416E+03 -3.0416E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  6.20000 -4.5362E+03  0.0000E+00  4.9013E+03  4.9013E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     51.6  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8097E+01

  rolling -2.9576E+03  3.0139E+02 -3.0425E+03 -3.0425E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5376E+03  0.0000E+00  4.9098E+03  4.9098E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8143E+01
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
     3200 -2.9566E+03  3.0344E+02 -3.0421E+03 -3.0421E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  6.40000 -4.5299E+03  0.0000E+00  4.8908E+03  4.8908E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     53.2  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7981E+01

  rolling -2.9564E+03  3.0347E+02 -3.0419E+03 -3.0419E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5327E+03  0.0000E+00  4.8999E+03  4.8999E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8054E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     3300 -2.9549E+03  3.1061E+02 -3.0424E+03 -3.0424E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  6.60000 -4.5334E+03  0.0000E+00  4.9104E+03  4.9104E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     54.7  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8106E+01

  rolling -2.9560E+03  3.0660E+02 -3.0424E+03 -3.0424E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5339E+03  0.0000E+00  4.9063E+03  4.9063E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8092E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     3400 -2.9603E+03  2.9829E+02 -3.0444E+03 -3.0444E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  6.80000 -4.5596E+03  0.0000E+00  4.9658E+03  4.9658E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     56.3  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8608E+01

  rolling -2.9566E+03  3.0495E+02 -3.0425E+03 -3.0425E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5389E+03  0.0000E+00  4.9187E+03  4.9187E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8198E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     3500 -2.9593E+03  3.0543E+02 -3.0454E+03 -3.0454E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  7.00000 -4.5480E+03  0.0000E+00  4.9379E+03  4.9379E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     57.8  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8351E+01

  rolling -2.9592E+03  3.0108E+02 -3.0440E+03 -3.0440E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5468E+03  0.0000E+00  4.9322E+03  4.9322E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8325E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     3600 -2.9587E+03  3.0526E+02 -3.0447E+03 -3.0447E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  7.20000 -4.5495E+03  0.0000E+00  4.9444E+03  4.9444E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     59.3  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8404E+01

  rolling -2.9599E+03  2.9921E+02 -3.0442E+03 -3.0442E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5428E+03  0.0000E+00  4.9172E+03  4.9172E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8213E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     3700 -2.9595E+03  3.0004E+02 -3.0440E+03 -3.0440E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  7.40000 -4.5409E+03  0.0000E+00  4.9133E+03  4.9133E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     60.9  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8177E+01

  rolling -2.9587E+03  3.0334E+02 -3.0441E+03 -3.0441E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5489E+03  0.0000E+00  4.9414E+03  4.9414E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8388E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     3800 -2.9584E+03  3.0441E+02 -3.0442E+03 -3.0442E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  7.60000 -4.5536E+03  0.0000E+00  4.9568E+03  4.9568E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     62.6  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8508E+01

  rolling -2.9601E+03  3.0097E+02 -3.0449E+03 -3.0449E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5503E+03  0.0000E+00  4.9401E+03  4.9401E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8389E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     3900 -2.9599E+03  2.9740E+02 -3.0436E+03 -3.0436E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  7.80000 -4.5501E+03  0.0000E+00  4.9383E+03  4.9383E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     64.5  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8391E+01

  rolling -2.9588E+03  3.0355E+02 -3.0443E+03 -3.0443E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5499E+03  0.0000E+00  4.9442E+03  4.9442E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8410E+01
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
     4000 -2.9618E+03  2.9302E+02 -3.0443E+03 -3.0443E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  8.00000 -4.5532E+03  0.0000E+00  4.9393E+03  4.9393E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     66.4  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8419E+01

  rolling -2.9596E+03  3.0029E+02 -3.0442E+03 -3.0442E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5535E+03  0.0000E+00  4.9507E+03  4.9507E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8477E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     4100 -2.9595E+03  3.0459E+02 -3.0453E+03 -3.0453E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  8.20000 -4.5573E+03  0.0000E+00  4.9649E+03  4.9649E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     68.3  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8572E+01

  rolling -2.9606E+03  3.0007E+02 -3.0452E+03 -3.0452E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5588E+03  0.0000E+00  4.9635E+03  4.9635E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8581E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     4200 -2.9603E+03  3.0296E+02 -3.0457E+03 -3.0457E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  8.40000 -4.5591E+03  0.0000E+00  4.9671E+03  4.9671E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     70.2  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8597E+01

  rolling -2.9608E+03  2.9855E+02 -3.0449E+03 -3.0449E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5592E+03  0.0000E+00  4.9635E+03  4.9635E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8588E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     4300 -2.9611E+03  2.9782E+02 -3.0450E+03 -3.0450E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  8.60000 -4.5519E+03  0.0000E+00  4.9401E+03  4.9401E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     72.1  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8403E+01

  rolling -2.9607E+03  2.9955E+02 -3.0451E+03 -3.0451E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5508E+03  0.0000E+00  4.9390E+03  4.9390E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8386E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     4400 -2.9602E+03  3.0053E+02 -3.0449E+03 -3.0449E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  8.80000 -4.5488E+03  0.0000E+00  4.9350E+03  4.9350E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     74.0  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8350E+01

  rolling -2.9609E+03  3.0100E+02 -3.0457E+03 -3.0457E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5575E+03  0.0000E+00  4.9594E+03  4.9594E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8544E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     4500 -2.9574E+03  3.1683E+02 -3.0467E+03 -3.0467E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  9.00000 -4.5536E+03  0.0000E+00  4.9670E+03  4.9670E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     75.9  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8534E+01

  rolling -2.9599E+03  3.0250E+02 -3.0451E+03 -3.0451E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5544E+03  0.0000E+00  4.9541E+03  4.9541E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8494E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     4600 -2.9579E+03  3.0875E+02 -3.0448E+03 -3.0448E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  9.20000 -4.5507E+03  0.0000E+00  4.9526E+03  4.9526E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     77.8  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8454E+01

  rolling -2.9587E+03  3.0362E+02 -3.0442E+03 -3.0442E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5470E+03  0.0000E+00  4.9359E+03  4.9359E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8343E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     4700 -2.9593E+03  2.9377E+02 -3.0421E+03 -3.0421E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  9.40000 -4.5382E+03  0.0000E+00  4.9021E+03  4.9021E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     79.7  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8116E+01

  rolling -2.9573E+03  3.0197E+02 -3.0423E+03 -3.0423E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5377E+03  0.0000E+00  4.9115E+03  4.9115E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8154E+01
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
     4800 -2.9597E+03  3.0619E+02 -3.0460E+03 -3.0460E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  9.60000 -4.5581E+03  0.0000E+00  4.9676E+03  4.9676E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     81.6  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8587E+01

  rolling -2.9588E+03  3.0338E+02 -3.0443E+03 -3.0443E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5518E+03  0.0000E+00  4.9499E+03  4.9499E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8457E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     4900 -2.9593E+03  3.0905E+02 -3.0464E+03 -3.0464E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  9.80000 -4.5539E+03  0.0000E+00  4.9578E+03  4.9578E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     83.5  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8494E+01

  rolling -2.9591E+03  3.0514E+02 -3.0450E+03 -3.0450E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5501E+03  0.0000E+00  4.9451E+03  4.9451E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8410E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     5000 -2.9578E+03  3.0656E+02 -3.0442E+03 -3.0442E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 10.00000 -4.5463E+03  0.0000E+00  4.9382E+03  4.9382E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     85.4  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8348E+01

  rolling -2.9594E+03  3.0101E+02 -3.0442E+03 -3.0442E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5459E+03  0.0000E+00  4.9289E+03  4.9289E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8299E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     5100 -2.9615E+03  2.9758E+02 -3.0453E+03 -3.0453E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 10.20000 -4.5581E+03  0.0000E+00  4.9574E+03  4.9574E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     87.4  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8543E+01

  rolling -2.9599E+03  3.0323E+02 -3.0453E+03 -3.0453E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5531E+03  0.0000E+00  4.9503E+03  4.9503E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8461E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     5200 -2.9631E+03  2.9783E+02 -3.0470E+03 -3.0470E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 10.40000 -4.5616E+03  0.0000E+00  4.9634E+03  4.9634E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     89.3  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8591E+01

  rolling -2.9630E+03  2.9793E+02 -3.0470E+03 -3.0470E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5652E+03  0.0000E+00  4.9743E+03  4.9743E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8678E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     5300 -2.9639E+03  2.9593E+02 -3.0472E+03 -3.0472E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 10.60000 -4.5748E+03  0.0000E+00  4.9996E+03  4.9996E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     91.2  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8890E+01

  rolling -2.9640E+03  2.9666E+02 -3.0475E+03 -3.0475E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5766E+03  0.0000E+00  5.0050E+03  5.0050E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8930E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     5400 -2.9617E+03  3.0180E+02 -3.0467E+03 -3.0467E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 10.80000 -4.5635E+03  0.0000E+00  4.9753E+03  4.9753E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     92.8  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8669E+01

  rolling -2.9622E+03  3.0124E+02 -3.0470E+03 -3.0470E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5683E+03  0.0000E+00  4.9880E+03  4.9880E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8773E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     5500 -2.9637E+03  2.9646E+02 -3.0472E+03 -3.0472E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 11.00000 -4.5730E+03  0.0000E+00  4.9951E+03  4.9951E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     94.4  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8852E+01

  rolling -2.9642E+03  2.9902E+02 -3.0484E+03 -3.0484E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5786E+03  0.0000E+00  5.0117E+03  5.0117E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8974E+01
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
     5600 -2.9649E+03  2.9363E+02 -3.0476E+03 -3.0476E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 11.20000 -4.5800E+03  0.0000E+00  5.0106E+03  5.0106E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     95.9  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8989E+01

  rolling -2.9630E+03  2.9973E+02 -3.0474E+03 -3.0474E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5742E+03  0.0000E+00  5.0027E+03  5.0027E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8898E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     5700 -2.9606E+03  3.0695E+02 -3.0470E+03 -3.0470E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 11.40000 -4.5677E+03  0.0000E+00  4.9942E+03  4.9942E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     97.5  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8797E+01

  rolling -2.9617E+03  3.0134E+02 -3.0465E+03 -3.0465E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5701E+03  0.0000E+00  4.9951E+03  4.9951E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8829E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     5800 -2.9622E+03  3.0112E+02 -3.0470E+03 -3.0470E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 11.60000 -4.5733E+03  0.0000E+00  5.0029E+03  5.0029E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     99.0  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8894E+01

  rolling -2.9616E+03  3.0253E+02 -3.0468E+03 -3.0468E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5696E+03  0.0000E+00  4.9945E+03  4.9945E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8819E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     5900 -2.9608E+03  3.1115E+02 -3.0484E+03 -3.0484E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 11.80000 -4.5732E+03  0.0000E+00  5.0126E+03  5.0126E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    100.6  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8926E+01

  rolling -2.9622E+03  3.0358E+02 -3.0477E+03 -3.0477E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5769E+03  0.0000E+00  5.0152E+03  5.0152E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8981E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     6000 -2.9606E+03  2.9923E+02 -3.0449E+03 -3.0449E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 12.00000 -4.5526E+03  0.0000E+00  4.9444E+03  4.9444E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    102.3  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8431E+01

  rolling -2.9619E+03  3.0160E+02 -3.0469E+03 -3.0469E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5656E+03  0.0000E+00  4.9808E+03  4.9808E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8714E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     6100 -2.9649E+03  2.9412E+02 -3.0477E+03 -3.0477E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 12.20000 -4.5751E+03  0.0000E+00  4.9963E+03  4.9963E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    103.9  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8872E+01

  rolling -2.9624E+03  3.0348E+02 -3.0479E+03 -3.0479E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5741E+03  0.0000E+00  5.0059E+03  5.0059E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8907E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     6200 -2.9608E+03  3.0942E+02 -3.0479E+03 -3.0479E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 12.40000 -4.5760E+03  0.0000E+00  5.0202E+03  5.0202E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    105.7  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8995E+01

  rolling -2.9619E+03  3.0426E+02 -3.0476E+03 -3.0476E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5720E+03  0.0000E+00  5.0019E+03  5.0019E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8871E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     6300 -2.9694E+03  2.9042E+02 -3.0512E+03 -3.0512E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 12.60000 -4.6157E+03  0.0000E+00  5.1027E+03  5.1027E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    107.6  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9745E+01

  rolling -2.9651E+03  3.0001E+02 -3.0496E+03 -3.0496E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5978E+03  0.0000E+00  5.0671E+03  5.0671E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9415E+01
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
     6400 -2.9656E+03  3.0393E+02 -3.0512E+03 -3.0512E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 12.80000 -4.5918E+03  0.0000E+00  5.0499E+03  5.0499E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    109.5  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9259E+01

  rolling -2.9681E+03  2.9150E+02 -3.0502E+03 -3.0502E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6035E+03  0.0000E+00  5.0704E+03  5.0704E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9480E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     6500 -2.9676E+03  2.9321E+02 -3.0502E+03 -3.0502E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 13.00000 -4.5962E+03  0.0000E+00  5.0510E+03  5.0510E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    111.4  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9316E+01

  rolling -2.9675E+03  2.9446E+02 -3.0505E+03 -3.0505E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5986E+03  0.0000E+00  5.0590E+03  5.0590E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9375E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     6600 -2.9686E+03  2.8954E+02 -3.0502E+03 -3.0502E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 13.20000 -4.5960E+03  0.0000E+00  5.0451E+03  5.0451E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    113.3  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9285E+01

  rolling -2.9677E+03  2.9628E+02 -3.0511E+03 -3.0511E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6021E+03  0.0000E+00  5.0701E+03  5.0701E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9456E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     6700 -2.9670E+03  2.9738E+02 -3.0507E+03 -3.0507E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 13.40000 -4.6022E+03  0.0000E+00  5.0731E+03  5.0731E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    115.2  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9475E+01

  rolling -2.9658E+03  2.9822E+02 -3.0498E+03 -3.0498E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5920E+03  0.0000E+00  5.0464E+03  5.0464E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9256E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     6800 -2.9661E+03  3.0144E+02 -3.0510E+03 -3.0510E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 13.60000 -4.6007E+03  0.0000E+00  5.0737E+03  5.0737E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    117.1  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9461E+01

  rolling -2.9652E+03  3.0286E+02 -3.0505E+03 -3.0505E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6001E+03  0.0000E+00  5.0754E+03  5.0754E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9469E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     6900 -2.9652E+03  2.9958E+02 -3.0496E+03 -3.0496E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 13.80000 -4.5903E+03  0.0000E+00  5.0441E+03  5.0441E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    119.0  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9232E+01

  rolling -2.9657E+03  2.9945E+02 -3.0501E+03 -3.0501E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5928E+03  0.0000E+00  5.0498E+03  5.0498E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9278E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     7000 -2.9677E+03  3.0389E+02 -3.0533E+03 -3.0533E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 14.00000 -4.6097E+03  0.0000E+00  5.0971E+03  5.0971E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    120.9  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9639E+01

  rolling -2.9669E+03  2.9934E+02 -3.0512E+03 -3.0512E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5994E+03  0.0000E+00  5.0661E+03  5.0661E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9410E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     7100 -2.9654E+03  2.9949E+02 -3.0497E+03 -3.0497E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 14.20000 -4.5858E+03  0.0000E+00  5.0299E+03  5.0299E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    122.8  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9118E+01

  rolling -2.9666E+03  3.0128E+02 -3.0515E+03 -3.0515E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6008E+03  0.0000E+00  5.0722E+03  5.0722E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9450E+01
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
     7200 -2.9639E+03  3.0508E+02 -3.0498E+03 -3.0498E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 14.40000 -4.5867E+03  0.0000E+00  5.0404E+03  5.0404E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    124.7  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9177E+01

  rolling -2.9639E+03  3.0461E+02 -3.0497E+03 -3.0497E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5856E+03  0.0000E+00  5.0365E+03  5.0365E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9148E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     7300 -2.9654E+03  3.0444E+02 -3.0512E+03 -3.0512E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 14.60000 -4.5998E+03  0.0000E+00  5.0747E+03  5.0747E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    126.6  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9456E+01

  rolling -2.9647E+03  3.0255E+02 -3.0499E+03 -3.0499E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5846E+03  0.0000E+00  5.0302E+03  5.0302E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9106E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     7400 -2.9704E+03  2.8929E+02 -3.0519E+03 -3.0519E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 14.80000 -4.6194E+03  0.0000E+00  5.1099E+03  5.1099E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    128.5  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9808E+01

  rolling -2.9666E+03  3.0138E+02 -3.0515E+03 -3.0515E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6034E+03  0.0000E+00  5.0802E+03  5.0802E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9515E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     7500 -2.9664E+03  2.9654E+02 -3.0500E+03 -3.0500E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 15.00000 -4.5865E+03  0.0000E+00  5.0274E+03  5.0274E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    130.4  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9111E+01

  rolling -2.9672E+03  2.9914E+02 -3.0515E+03 -3.0515E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6061E+03  0.0000E+00  5.0851E+03  5.0851E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9563E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     7600 -2.9660E+03  3.0212E+02 -3.0511E+03 -3.0511E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 15.20000 -4.5901E+03  0.0000E+00  5.0425E+03  5.0425E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    132.3  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9208E+01

  rolling -2.9658E+03  3.0119E+02 -3.0506E+03 -3.0506E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5920E+03  0.0000E+00  5.0481E+03  5.0481E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9257E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     7700 -2.9652E+03  3.0145E+02 -3.0501E+03 -3.0501E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 15.40000 -4.5919E+03  0.0000E+00  5.0499E+03  5.0499E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    134.2  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9270E+01

  rolling -2.9659E+03  3.0044E+02 -3.0506E+03 -3.0506E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5906E+03  0.0000E+00  5.0432E+03  5.0432E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9221E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     7800 -2.9669E+03  3.0681E+02 -3.0533E+03 -3.0533E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 15.60000 -4.6147E+03  0.0000E+00  5.1162E+03  5.1162E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    136.1  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9780E+01

  rolling -2.9671E+03  2.9761E+02 -3.0509E+03 -3.0509E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5977E+03  0.0000E+00  5.0596E+03  5.0596E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9365E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     7900 -2.9642E+03  3.0054E+02 -3.0489E+03 -3.0489E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 15.80000 -4.5883E+03  0.0000E+00  5.0414E+03  5.0414E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    138.0  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9206E+01

  rolling -2.9675E+03  3.0063E+02 -3.0521E+03 -3.0521E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6106E+03  0.0000E+00  5.0987E+03  5.0987E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9666E+01
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
     8000 -2.9694E+03  2.9449E+02 -3.0524E+03 -3.0524E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 16.00000 -4.6173E+03  0.0000E+00  5.1097E+03  5.1097E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    139.9  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9783E+01

  rolling -2.9649E+03  3.0260E+02 -3.0502E+03 -3.0502E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5906E+03  0.0000E+00  5.0473E+03  5.0473E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9244E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     8100 -2.9688E+03  2.9229E+02 -3.0511E+03 -3.0511E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 16.20000 -4.6043E+03  0.0000E+00  5.0711E+03  5.0711E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    141.8  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9482E+01

  rolling -2.9686E+03  2.9619E+02 -3.0520E+03 -3.0520E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6106E+03  0.0000E+00  5.0930E+03  5.0930E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9641E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     8200 -2.9670E+03  3.0226E+02 -3.0522E+03 -3.0522E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 16.40000 -4.6123E+03  0.0000E+00  5.1060E+03  5.1060E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    143.7  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9718E+01

  rolling -2.9687E+03  2.9763E+02 -3.0525E+03 -3.0525E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6089E+03  0.0000E+00  5.0883E+03  5.0883E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9597E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     8300 -2.9664E+03  3.0142E+02 -3.0513E+03 -3.0513E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 16.60000 -4.5970E+03  0.0000E+00  5.0614E+03  5.0614E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    145.6  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9363E+01

  rolling -2.9666E+03  3.0160E+02 -3.0516E+03 -3.0516E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6039E+03  0.0000E+00  5.0818E+03  5.0818E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9526E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     8400 -2.9684E+03  2.9439E+02 -3.0514E+03 -3.0514E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 16.80000 -4.6000E+03  0.0000E+00  5.0605E+03  5.0605E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    147.5  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9388E+01

  rolling -2.9666E+03  3.0007E+02 -3.0511E+03 -3.0511E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6015E+03  0.0000E+00  5.0739E+03  5.0739E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9469E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     8500 -2.9667E+03  2.9750E+02 -3.0505E+03 -3.0505E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 17.00000 -4.5924E+03  0.0000E+00  5.0448E+03  5.0448E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    149.4  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9247E+01

  rolling -2.9660E+03  3.0227E+02 -3.0511E+03 -3.0511E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5954E+03  0.0000E+00  5.0586E+03  5.0586E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9336E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     8600 -2.9651E+03  2.9877E+02 -3.0493E+03 -3.0493E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 17.20000 -4.5848E+03  0.0000E+00  5.0274E+03  5.0274E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    151.3  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9101E+01

  rolling -2.9662E+03  3.0125E+02 -3.0510E+03 -3.0510E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6004E+03  0.0000E+00  5.0725E+03  5.0725E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9453E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     8700 -2.9642E+03  3.0428E+02 -3.0499E+03 -3.0499E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 17.40000 -4.5936E+03  0.0000E+00  5.0599E+03  5.0599E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    153.2  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9337E+01

  rolling -2.9644E+03  3.0564E+02 -3.0505E+03 -3.0505E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5926E+03  0.0000E+00  5.0569E+03  5.0569E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9308E+01
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
     8800 -2.9690E+03  2.9414E+02 -3.0518E+03 -3.0518E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 17.60000 -4.6079E+03  0.0000E+00  5.0827E+03  5.0827E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    155.1  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9567E+01

  rolling -2.9668E+03  3.0090E+02 -3.0515E+03 -3.0515E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6025E+03  0.0000E+00  5.0765E+03  5.0765E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9487E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     8900 -2.9679E+03  2.9707E+02 -3.0516E+03 -3.0516E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 17.80000 -4.6034E+03  0.0000E+00  5.0737E+03  5.0737E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    157.0  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9481E+01

  rolling -2.9686E+03  2.9665E+02 -3.0521E+03 -3.0521E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6068E+03  0.0000E+00  5.0818E+03  5.0818E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9549E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     9000 -2.9689E+03  2.9430E+02 -3.0518E+03 -3.0518E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 18.00000 -4.6037E+03  0.0000E+00  5.0703E+03  5.0703E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    158.9  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9467E+01

  rolling -2.9670E+03  2.9969E+02 -3.0514E+03 -3.0514E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5969E+03  0.0000E+00  5.0585E+03  5.0585E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9348E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     9100 -2.9659E+03  3.0507E+02 -3.0519E+03 -3.0519E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 18.20000 -4.5996E+03  0.0000E+00  5.0730E+03  5.0730E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    160.5  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9439E+01

  rolling -2.9675E+03  2.9908E+02 -3.0517E+03 -3.0517E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6017E+03  0.0000E+00  5.0712E+03  5.0712E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9452E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     9200 -2.9676E+03  3.0721E+02 -3.0541E+03 -3.0541E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 18.40000 -4.6187E+03  0.0000E+00  5.1263E+03  5.1263E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    162.0  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9859E+01

  rolling -2.9670E+03  3.0067E+02 -3.0517E+03 -3.0517E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5979E+03  0.0000E+00  5.0620E+03  5.0620E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9371E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     9300 -2.9648E+03  3.0754E+02 -3.0514E+03 -3.0514E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 18.60000 -4.5932E+03  0.0000E+00  5.0586E+03  5.0586E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    163.6  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9312E+01

  rolling -2.9674E+03  2.9865E+02 -3.0515E+03 -3.0515E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6072E+03  0.0000E+00  5.0876E+03  5.0876E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9586E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     9400 -2.9703E+03  2.9164E+02 -3.0525E+03 -3.0525E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 18.80000 -4.6078E+03  0.0000E+00  5.0767E+03  5.0767E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    165.1  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9530E+01

  rolling -2.9667E+03  3.0056E+02 -3.0514E+03 -3.0514E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5965E+03  0.0000E+00  5.0586E+03  5.0586E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9344E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     9500 -2.9708E+03  2.9423E+02 -3.0536E+03 -3.0536E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 19.00000 -4.6111E+03  0.0000E+00  5.0867E+03  5.0867E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    166.7  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9599E+01

  rolling -2.9705E+03  2.9414E+02 -3.0533E+03 -3.0533E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6119E+03  0.0000E+00  5.0899E+03  5.0899E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9625E+01
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
     9600 -2.9685E+03  2.9927E+02 -3.0528E+03 -3.0528E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 19.20000 -4.6129E+03  0.0000E+00  5.1017E+03  5.1017E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    168.2  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9697E+01

  rolling -2.9687E+03  2.9805E+02 -3.0527E+03 -3.0527E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.6080E+03  0.0000E+00  5.0859E+03  5.0859E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9575E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     9700 -2.9649E+03  3.0707E+02 -3.0514E+03 -3.0514E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 19.40000 -4.5966E+03  0.0000E+00  5.0679E+03  5.0679E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    169.8  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9390E+01

  rolling -2.9673E+03  2.9903E+02 -3.0515E+03 -3.0515E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5993E+03  0.0000E+00  5.0647E+03  5.0647E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9400E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     9800 -2.9615E+03  3.1164E+02 -3.0493E+03 -3.0493E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 19.60000 -4.5792E+03  0.0000E+00  5.0284E+03  5.0284E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    171.3  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9051E+01

  rolling -2.9628E+03  3.0945E+02 -3.0499E+03 -3.0499E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5837E+03  0.0000E+00  5.0370E+03  5.0370E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9130E+01
 ----------------------------------------------------------------------------------------------------------------------------------
     9900 -2.9646E+03  3.0410E+02 -3.0503E+03 -3.0503E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 19.80000 -4.5783E+03  0.0000E+00  5.0123E+03  5.0123E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    172.9  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8956E+01

  rolling -2.9633E+03  3.0773E+02 -3.0499E+03 -3.0499E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5824E+03  0.0000E+00  5.0309E+03  5.0309E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9088E+01
 ----------------------------------------------------------------------------------------------------------------------------------
    10000 -2.9665E+03  2.9799E+02 -3.0505E+03 -3.0505E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 20.00000 -4.5890E+03  0.0000E+00  5.0353E+03  5.0353E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    174.7  6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9168E+01

  rolling -2.9652E+03  3.0364E+02 -3.0507E+03 -3.0507E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.5842E+03  0.0000E+00  5.0282E+03  5.0282E+03  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           6.5500E+04  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9086E+01
 ----------------------------------------------------------------------------------------------------------------------------------


 run terminating...  elapsed cpu time:      174.661 sec, job time:    10000.000 sec, close time:        0.000 sec



 sample of final configuration on node zero

        i       x(i)        y(i)        z(i)       vx(i)       vy(i)       vz(i)       fx(i)       fy(i)       fz(i)


        1  6.1800E+00 -1.0304E+01 -1.6468E+01  1.5101E+00 -3.7718E+00  8.5111E+00 -2.8185E+02  1.2444E+03 -7.8109E+03
      110 -1.4992E+01 -1.3268E+01 -7.5969E+00  1.1367E+00 -3.7399E+00 -5.5682E+00 -3.3762E+03 -1.0489E+03  5.7826E+03
      219 -1.0241E+01  7.2693E+00 -1.1654E+01  4.4471E-01  8.8048E-01 -9.3961E-01 -1.3399E+03  2.0747E+03  4.9098E+03
      328 -1.4240E+01  6.2193E+00  9.6953E-01  1.0971E+01 -3.4303E+00  5.0743E+00 -5.9783E+02  1.4124E+03 -9.6675E+02
      437  1.7385E+01  5.7475E+00  6.7632E+00  6.9783E-01  2.9059E+00 -5.4531E+00 -9.3468E+03 -5.3189E+02 -6.6501E+03
      546  1.9687E+01  1.8266E+01 -5.0515E+00  4.5783E+00  2.5648E+00  2.6163E+00 -4.6208E+03  2.2929E+03 -1.9429E+03
      655  1.2797E+01  2.0569E+00 -9.6132E+00 -1.7884E+00  7.2394E+00 -1.2132E+00 -1.0190E+02 -4.7682E+03  5.0876E+03
      764 -5.2904E+00  5.2770E+00 -1.8876E+01 -1.7328E+00  3.5398E+00  6.5625E-01 -2.6781E+02 -9.4155E+02  1.7334E+02
      873 -1.1960E+01 -1.6349E+01  1.3523E+01  3.4111E+00  3.5919E+00 -4.0698E+00 -1.7745E+03 -1.1496E+03  3.8936E+03
      982 -1.3384E+01 -4.3601E+00  1.4658E+01  8.9945E+00  1.9036E+00  2.4874E+00  3.5327E+03 -8.8292E+03 -7.7407E+03
     1091  1.1363E+01 -1.2098E+01  1.9875E+01  4.0385E+00 -5.6391E+00  2.1075E+00 -2.3676E+03  1.6065E+03  1.0855E+03
     1200 -1.7543E+01  1.6646E+01  6.9836E+00 -9.2773E-01 -2.0272E+00 -5.5900E+00  1.1045E+03 -1.6079E+01  1.5811E+03
     1309  1.0598E+01 -1.0338E+01  1.4227E+01 -2.4126E+00 -2.6182E+00  1.1913E+00 -6.8482E+02  1.6366E+03 -1.9969E+03
     1418 -1.9935E+01  8.3345E+00  1.5757E+01 -2.7698E+00  8.2563E-02 -5.5066E-01 -2.3865E+03 -4.7298E+02  6.1738E+03
     1527  1.5196E+01  9.4320E+00 -1.8184E+01  1.4267E+00  1.1393E+00  2.4524E+00 -2.7590E+03  9.4510E+02 -2.7679E+02
     1636 -5.4145E+00 -7.5979E-01  1.4669E+01  1.6592E+00 -4.0640E+00  3.3930E-01  1.2821E+03  9.2911E+02 -1.1967E+03
     1745  7.9747E+00  1.4698E+01  7.4876E+00  4.8404E-01 -3.4037E+00  1.7169E-01  2.8081E+03 -3.2844E+03  1.5505E+02
     1854 -1.6594E+01 -1.5949E+01 -1.3961E+01 -2.8577E-01  3.9266E+00 -1.6213E+00 -1.3714E+03 -8.7225E+02  3.8088E+03
     1963  6.9905E-01 -1.3181E+01 -1.6408E+01 -5.0329E+00  5.3290E+00  4.0784E+00  1.4723E+03  7.9837E+02  4.0751E+02
     2072  8.8572E+00  1.3942E+01 -6.4552E+00  6.2513E+00 -3.5978E+00 -3.4703E+00 -1.7754E+03 -4.4340E+02 -1.9691E+03


 run terminated after    10000 steps (    20.000 ps), final averages calculated over        0 steps (     0.000 ps).





 time elapsed since job start:      174.696 sec



 *************************************************************************************************************************
 **************                                                                                             **************
 **************  Thank you for using the DL_POLY_4 package in your work.  Please, acknowledge our efforts   **************
 **************                                                                                             **************
 **************  by including the following reference when publishing data obtained using DL_POLY_4:        **************
 **************                                                                                             **************
 **************  I.T. Todorov, W. Smith, K. Trachenko & M.T. Dove, `J. Mater. Chem.', 16, 1911-1918 (2006)  **************
 **************                                                                                             **************
 *************************************************************************************************************************

