Dear all
I'm following tutorial A6 for my system.
When I use awk script (awk -f dvdl.awk a.out > a.dat) to obtain lists
of the instantaneous DV/DL values and cumulative average, a.dat file
was created without any error but when I open a.dat by an editor for
example power edit or notepad, it is as follows:
0.020 7.1327
7.1327
0.040 7.8824
7.50755
0.060 6.1186
7.04457
instead of
0.02 7.1327 7.1327
0.04 7.8824 7.50755
0.06 6.1186 7.04457
I put part of a.out file:
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -74895.3939 EKtot = 0.0000 EPtot = -74895.3939
BOND = 58.4088 ANGLE = 407.1799 DIHED = 1106.2054
1-4 NB = 440.7881 1-4 EEL = -482.7666 VDWAALS = 6578.2023
EELEC = -83003.4118 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 6.6531
Ewald error estimate: 0.2460E-04
------------------------------------------------------------------------------
Softcore part of the system: 10 atoms, TEMP(K) = 0.66
SC_BOND= 0.1582 SC_ANGLE= 1.1702 SC_DIHED = 6.7918
SC_14NB= 0.2235 SC_14EEL= 0.0000 SC_EKIN = 0.0165
SC_VDW = 0.9259 SC_DERIV= -9.8674
------------------------------------------------------------------------------
NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 124.33 PRESS = 0.0
Etot = -72946.2161 EKtot = 5536.4890 EPtot = -78482.7051
BOND = 101.1370 ANGLE = 366.6044 DIHED = 1119.4261
1-4 NB = 422.7214 1-4 EEL = -493.3030 VDWAALS = 6587.5459
EELEC = -86586.8370 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 7.3772
Ewald error estimate: 0.7895E-04
------------------------------------------------------------------------------
Softcore part of the system: 10 atoms, TEMP(K) = 51.95
SC_BOND= 0.0685 SC_ANGLE= 1.3409 SC_DIHED = 5.8366
SC_14NB= 0.3749 SC_14EEL= 0.0000 SC_EKIN = 1.2904
SC_VDW = 0.8695 SC_DERIV= -10.0077
------------------------------------------------------------------------------
|===============================================================================
A V E R A G E S O V E R 10 S T E P S
NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 68.44 PRESS = 0.0
Etot = -73781.4540 EKtot = 3047.6382 EPtot = -76829.0923
BOND = 77.2122 ANGLE = 383.1493 DIHED = 1106.0039
1-4 NB = 431.5846 1-4 EEL = -488.3812 VDWAALS = 6560.8652
EELEC = -84899.5263 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 7.1327
Ewald error estimate: 0.4244E-04
------------------------------------------------------------------------------
Softcore part of the system: 10 atoms, TEMP(K) = 41.79
SC_BOND= 0.1144 SC_ANGLE= 1.0668 SC_DIHED = 6.2541
SC_14NB= 0.3162 SC_14EEL= 0.0000 SC_EKIN = 1.0381
SC_VDW = 0.9895 SC_DERIV= -9.6992
------------------------------------------------------------------------------
R M S F L U C T U A T I O N S
NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 42.35 PRESS = 0.0
Etot = 561.0454 EKtot = 1885.8409 EPtot = 1327.2759
BOND = 15.4872 ANGLE = 12.0248 DIHED = 5.7674
1-4 NB = 5.7564 1-4 EEL = 3.8331 VDWAALS = 15.4283
EELEC = 1324.7792 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 0.4006
Ewald error estimate: 0.2116E-04
------------------------------------------------------------------------------
Softcore part of the system: 10 atoms, TEMP(K) = 20.58
SC_BOND= 0.0605 SC_ANGLE= 0.1610 SC_DIHED = 0.3385
SC_14NB= 0.0586 SC_14EEL= 0.0000 SC_EKIN = 0.5112
SC_VDW = 0.0652 SC_DERIV= 0.1888
------------------------------------------------------------------------------
DV/DL, AVERAGES OVER 10 STEPS
NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 0.00 PRESS = 0.0
Etot = 0.2057 EKtot = 0.2057 EPtot = 7.1327
BOND = 3.0983 ANGLE = 1.9482 DIHED = -0.1640
1-4 NB = 0.0000 1-4 EEL = 26.8249 VDWAALS = -11.9656
EELEC = -12.6092 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 7.1327
Ewald error estimate: 0.1899E-05
------------------------------------------------------------------------------
|===============================================================================
NSTEP = 20 TIME(PS) = 0.040 TEMP(K) = 150.98 PRESS = 0.0
Etot = -71437.8310 EKtot = 6723.3423 EPtot = -78161.1733
BOND = 141.0334 ANGLE = 421.6495 DIHED = 1117.6560
1-4 NB = 410.1343 1-4 EEL = -503.2746 VDWAALS = 7219.9086
EELEC = -86968.2805 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 4.1388
Ewald error estimate: 0.2361E-04
------------------------------------------------------------------------------
Softcore part of the system: 10 atoms, TEMP(K) = 73.95
SC_BOND= 0.1493 SC_ANGLE= 1.6521 SC_DIHED = 5.0902
SC_14NB= 0.4372 SC_14EEL= 0.0000 SC_EKIN = 1.8370
SC_VDW = 0.5433 SC_DERIV= -10.7988
------------------------------------------------------------------------------
|===============================================================================
A V E R A G E S O V E R 10 S T E P S
NSTEP = 20 TIME(PS) = 0.040 TEMP(K) = 137.57 PRESS = 0.0
Etot = -72092.2276 EKtot = 6126.4569 EPtot = -78218.6845
BOND = 128.3658 ANGLE = 387.9438 DIHED = 1125.7227
1-4 NB = 414.3014 1-4 EEL = -501.0936 VDWAALS = 6865.2274
EELEC = -86639.1519 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 7.8824
Ewald error estimate: 0.6653E-04
------------------------------------------------------------------------------
Softcore part of the system: 10 atoms, TEMP(K) = 76.47
SC_BOND= 0.2374 SC_ANGLE= 1.2771 SC_DIHED = 5.4720
SC_14NB= 0.4168 SC_14EEL= 0.0000 SC_EKIN = 1.8996
SC_VDW = 0.6730 SC_DERIV= -9.9574
------------------------------------------------------------------------------
R M S F L U C T U A T I O N S
NSTEP = 20 TIME(PS) = 0.040 TEMP(K) = 7.42 PRESS = 0.0
Etot = 427.2409 EKtot = 330.5918 EPtot = 119.6022
BOND = 14.7081 ANGLE = 15.9513 DIHED = 4.6938
1-4 NB = 4.4030 1-4 EEL = 2.4528 VDWAALS = 195.6677
EELEC = 144.7603 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 1.7825
Ewald error estimate: 0.2644E-04
------------------------------------------------------------------------------
Softcore part of the system: 10 atoms, TEMP(K) = 11.77
SC_BOND= 0.1271 SC_ANGLE= 0.1951 SC_DIHED = 0.2311
SC_14NB= 0.0321 SC_14EEL= 0.0000 SC_EKIN = 0.2924
SC_VDW = 0.0779 SC_DERIV= 0.3809
------------------------------------------------------------------------------
DV/DL, AVERAGES OVER 10 STEPS
NSTEP = 20 TIME(PS) = 0.040 TEMP(K) = 0.00 PRESS = 0.0
Etot = 0.1545 EKtot = 0.1545 EPtot = 7.8824
BOND = 4.7036 ANGLE = 1.4897 DIHED = -0.1228
1-4 NB = 0.0000 1-4 EEL = 27.6625 VDWAALS = -12.4894
EELEC = -13.3614 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 7.8824
Ewald error estimate: 0.1001E-05
------------------------------------------------------------------------------
|===============================================================================
NSTEP = 30 TIME(PS) = 0.060 TEMP(K) = 182.18 PRESS = 0.0
Etot = -70252.3246 EKtot = 8112.6287 EPtot = -78364.9533
BOND = 165.6992 ANGLE = 478.9836 DIHED = 1118.9090
1-4 NB = 405.8746 1-4 EEL = -476.6940 VDWAALS = 8469.3444
EELEC = -88527.0703 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 6.3835
Ewald error estimate: 0.6562E-04
------------------------------------------------------------------------------
Softcore part of the system: 10 atoms, TEMP(K) = 143.26
SC_BOND= 0.7810 SC_ANGLE= 2.5159 SC_DIHED = 4.3088
SC_14NB= 0.3909 SC_14EEL= 0.0000 SC_EKIN = 3.5585
SC_VDW = 0.0253 SC_DERIV= -9.6052
------------------------------------------------------------------------------
|===============================================================================
A V E R A G E S O V E R 10 S T E P S
NSTEP = 30 TIME(PS) = 0.060 TEMP(K) = 169.47 PRESS = 0.0
Etot = -70769.7252 EKtot = 7546.7537 EPtot = -78316.4789
BOND = 154.8877 ANGLE = 452.4679 DIHED = 1118.7653
1-4 NB = 409.5304 1-4 EEL = -486.9404 VDWAALS = 7894.9342
EELEC = -87860.1240 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 6.1186
Ewald error estimate: 0.7203E-04
------------------------------------------------------------------------------
Softcore part of the system: 10 atoms, TEMP(K) = 127.75
SC_BOND= 0.3752 SC_ANGLE= 1.7639 SC_DIHED = 4.7535
SC_14NB= 0.3613 SC_14EEL= 0.0000 SC_EKIN = 3.1733
SC_VDW = 0.2687 SC_DERIV= -10.8353
------------------------------------------------------------------------------
R M S F L U C T U A T I O N S
NSTEP = 30 TIME(PS) = 0.060 TEMP(K) = 8.59 PRESS = 0.0
Etot = 336.2157 EKtot = 382.6738 EPtot = 50.9957
BOND = 7.1428 ANGLE = 14.8154 DIHED = 0.8240
1-4 NB = 1.4669 1-4 EEL = 10.4935 VDWAALS = 369.3346
EELEC = 446.2875 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 1.5198
Ewald error estimate: 0.4957E-04
------------------------------------------------------------------------------
Softcore part of the system: 10 atoms, TEMP(K) = 26.22
SC_BOND= 0.1930 SC_ANGLE= 0.5136 SC_DIHED = 0.2939
SC_14NB= 0.0407 SC_14EEL= 0.0000 SC_EKIN = 0.6513
SC_VDW = 0.1776 SC_DERIV= 0.5087
------------------------------------------------------------------------------
DV/DL, AVERAGES OVER 10 STEPS
NSTEP = 30 TIME(PS) = 0.060 TEMP(K) = 0.02 PRESS = 0.0
Etot = 1.0376 EKtot = 1.0376 EPtot = 6.1186
BOND = 4.6087 ANGLE = 2.4470 DIHED = -0.4088
1-4 NB = 0.0000 1-4 EEL = 27.2489 VDWAALS = -14.0105
EELEC = -13.7666 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 6.1186
Ewald error estimate: 0.7457E-06
------------------------------------------------------------------------------
|=========================================================================
What is the reason of this case? Hoe to resolve that?
Any help will highly appreciated.
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Received on Thu Feb 23 2012 - 07:30:02 PST
