Project

General

Profile

two_molecules.log

Log file from -nmol 2 - Jesper Soerensen, 07/07/2010 08:17 PM

 
1

    
2
Statistics over 5000001 steps [ 150000.0000 thru 300000.0000 ps ], 26 data sets
3
The terms 'Coul-SR:W-W' 'Coul-SR:W-WF' 'Coul-SR:W-HGLs' 'Coul-SR:W-T' 'Coul-SR:WF-WF' 'Coul-SR:WF-HGLs' 'Coul-SR:WF-T' 'Coul-SR:HGLs-T' 'Coul-SR:T-T' are averaged over 50001 frames
4
All other averages are exact over 5000001 steps
5

    
6
Energy                      Average       RMSD     Fluct.      Drift  Tot-Drift
7
-------------------------------------------------------------------------------
8
Bond                        4807.73     85.892    85.8913 -1.64436e-05   -1.23327
9
Pressure (bar)              1.00039     12.835     12.835 5.08523e-07  0.0762785
10
Box-X                       12.5856  0.0440659  0.0440659          0          0
11
Box-Y                       12.8685  0.0450561  0.0450561          0          0
12
Volume                      1978.83      1.953     1.9528 -6.49228e-07 -0.0973842
13
pV                          119.092    1529.51     1529.5 6.07744e-05    9.11616
14
Coul-SR:W-W                       0          0          0          0          0
15
LJ-SR:W-W                   -177734    512.346    511.494 -0.000682092   -102.314
16
Coul-SR:W-WF                      0          0          0          0          0
17
LJ-SR:W-WF                 -52937.5    400.773    400.255 0.000470505    70.5757
18
Coul-SR:W-HGLs                    0          0          0          0          0
19
LJ-SR:W-HGLs               -36553.6    506.315    504.801 0.000903503    135.526
20
Coul-SR:W-T                       0          0          0          0          0
21
LJ-SR:W-T                  -1700.57    75.4463    75.4462 -2.52368e-06  -0.378552
22
Coul-SR:WF-WF                     0          0          0          0          0
23
LJ-SR:WF-WF                -4210.36    114.364    114.259 0.000113017    16.9525
24
Coul-SR:WF-HGLs                   0          0          0          0          0
25
LJ-SR:WF-HGLs               -2600.4    260.412    258.498 -0.000727863   -109.179
26
Coul-SR:WF-T                      0          0          0          0          0
27
LJ-SR:WF-T                 -172.265    30.8438    30.7793 -4.60542e-05   -6.90813
28
Coul-SR:HGLs-HGLs          -1778.11    63.5648    63.5622 1.33546e-05    2.00319
29
LJ-SR:HGLs-HGLs            -16937.9    247.792    247.677 0.000174148    26.1222
30
Coul-SR:HGLs-T                    0          0          0          0          0
31
LJ-SR:HGLs-T               -10816.2    121.909    121.896 -4.06295e-05   -6.09443
32
Coul-SR:T-T                       0          0          0          0          0
33
LJ-SR:T-T                  -59625.1    241.942     241.85 0.000154055    23.1082