Constant-Stress Dynamics Lesson,
Output File Constant-Stress Dynamics Lesson,
Output FileDISCOVER Molecular Simulation Program Version: 95.0 Beta Date: Wed Jan 18 13:12:10 1995 User Name: marj Host Name: iris90 Host Type: iris ---------------------------------------------------------------- Licensed by BIOSYM Technologies to BIOSYM SAN DIEGO ---------------------------------------------------------------- NLS: License for Discover_Pgm Checked Out randomSeed is set to 463532The randomSeed variable would have to be set to the same number if you wanted to repeat a run exactly.
Line 7:BTCL> beginLines from the input file are printed in the output file, so that you have a permanent record of the calculation conditions.
INPUT FILES ___________ File Type Name --------- ---- Forcefield /ax10/bioroot/develop/release950/irix51r4/biosym_lib/cvff.xfrc Molecular data pp76_cell1.mdf Coordinate pp76_cell1.car Periodic Boundary Conditions ____________________________ Length (A) Angle (degrees) ---------- --------------- a 18.12830 alpha 90.00000 b 18.12830 beta 90.00000 c 18.12830 gamma 90.00000The above were the default forcefield and molecule-specification files. The periodic boundary conditions are specified in the molecule-specification files.
This sets up the equilibration stage of the dynamics simulation:
Line 11:BTCL> dynamics \
time = 200.0 timestep = 1.0 \
initial_temperature = 298.0 +boltzmann \
ensemble = npt temperature_control_method = velocity_scaling \
integration_method = Velocity_verlet \
cell_mass = 20 \
temperature = 298.0 temperature_window = 10 \
deviation = 5000 \
stress sxx = 1.0 syy = 1.0 szz = 1.2 \
syz = 0.00 sxz = 0.00 sxy = 0.00 \
execute frequency = 10 last_step = 0 \
command = {print output \
+average \
+batch_average \
batch_size = 10 \
+total_energy \
+kinetic_energy \
+potential_energy \
+temperature \
+pressure \
+density \
+cell +cell_a +cell_b +cell_c +cell_alpha +cell_beta +cell_gamma \
+stress +sxx +sxy +sxz +syy +syz +szz \
+strain +exx +exy +exz +eyy +eyz +ezz}
MOLECULAR TOPOLOGY
__________________
Number of molecules: 1
Number of residues: 76
Number of atoms: 686 (asymmetric unit: 686)
Number of atom types: 6
Number of bonds: 685
Number of angles: 1368
Number of torsions: 2043
FORCEFIELD OPTIONS
__________________
Name : cvff_nocross_nomorse
# of automatic parameters : 0
NONBOND ENERGY CUTOFFS
______________________
Cutoff (A) Spline Width (A) Buffer Width (A)
vdW 9.50 1.00 0.50
Coulomb 9.50 1.00 0.50
Summation method for vdW : Group based
Summation method for Coulomb : Group based
Dielectric : 1.00
MOLECULAR DYNAMICS
__________________
Ensemble : NPT
Temperature : 298.00 K
Control Method : Direct Velocity Scaling, Temp. Window = 10.00 K
Pressure : 0.0000 GPa
Stress : Sxx = 1.0000 GPa Syy = 1.0000 GPa Szz = 1.2000 GPa
: Syz = 0.0000 GPa Sxz = 0.0000 GPa Sxy = 0.0000 GPa
Control Method : Parrinello, cell mass = 20.00 a.m.u.
Timestep : 1.00 fs
Duration : 200.00 fs
Integration Method : Velocity Verlet
Initial Velocities : Random Velocities from Boltzmann distribution
Initial Temp. : 298.00 K
Total Energy
------------
Time Tot. E. Tot. E. Kin. E. Kin. E. Pot. E. Pot. E.
fs kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol
running batch running batch running batch
10.00 709.435 709.435 606.685 606.685 102.750 102.750
20.00 724.911 740.388 607.221 607.756 117.691 132.632
30.00 742.516 777.724 606.889 606.225 135.627 171.499
40.00 753.520 786.533 606.853 606.746 146.667 179.787
50.00 767.874 825.292 608.035 612.762 159.839 212.530
60.00 778.174 829.676 609.422 616.359 168.752 213.316
70.00 779.147 784.982 609.440 609.548 169.707 175.435
80.00 780.649 791.164 609.641 611.048 171.008 180.116
90.00 779.258 768.129 610.027 613.118 169.230 155.011
100.00 778.044 767.116 609.952 609.274 168.092 157.842
110.00 776.058 756.200 610.101 611.593 165.957 144.606
120.00 774.206 753.841 610.076 609.802 164.130 144.038
130.00 773.387 763.548 610.472 615.213 162.915 148.335
140.00 772.395 759.502 610.417 609.714 161.977 149.788
150.00 772.710 777.120 610.546 612.352 162.163 164.768
160.00 773.275 781.753 610.434 608.745 162.841 173.007
170.00 774.761 798.535 610.696 614.897 164.065 183.638
180.00 776.379 803.888 611.161 619.064 165.218 184.824
190.00 777.169 791.392 611.381 615.330 165.789 176.062
200.00 777.890 791.592 611.800 619.759 166.091 171.834
Thermodynamic State
-------------------
Time Temp. Temp. Pressure Pressure Density Density
fs K K GPa GPa gm/cm^3 gm/cm^3
running batch running batch running batch
10.00 297.265 297.265 0.264 0.264 0.887 0.887
20.00 297.528 297.790 -0.298 -0.860 0.877 0.867
30.00 297.365 297.040 -0.556 -1.071 0.865 0.842
40.00 297.347 297.295 -0.646 -0.918 0.854 0.818
50.00 297.926 300.243 -0.825 -1.540 0.842 0.793
60.00 298.606 302.005 -0.946 -1.552 0.830 0.775
70.00 298.615 298.668 -0.917 -0.739 0.821 0.762
80.00 298.714 299.403 -0.922 -0.957 0.811 0.746
90.00 298.903 300.417 -0.952 -1.193 0.802 0.730
100.00 298.866 298.534 -0.958 -1.014 0.793 0.714
110.00 298.939 299.670 -0.950 -0.870 0.785 0.697
120.00 298.927 298.793 -0.950 -0.947 0.776 0.678
130.00 299.120 301.444 -0.943 -0.856 0.767 0.657
140.00 299.094 298.749 -0.928 -0.734 0.757 0.635
150.00 299.157 300.042 -0.921 -0.831 0.747 0.610
160.00 299.102 298.275 -0.931 -1.073 0.737 0.585
170.00 299.231 301.289 -0.947 -1.205 0.727 0.560
180.00 299.458 303.331 -0.953 -1.053 0.716 0.538
190.00 299.566 301.501 -0.956 -1.007 0.706 0.517
200.00 299.771 303.671 -0.959 -1.022 0.695 0.497
Cell Length
-----------
Time a a b b c c
fs A A A A A A
running batch running batch running batch
10.00 18.159 18.159 18.163 18.163 18.166 18.166
20.00 18.221 18.284 18.230 18.298 18.245 18.325
30.00 18.292 18.433 18.308 18.464 18.342 18.536
40.00 18.364 18.582 18.386 18.621 18.451 18.776
50.00 18.441 18.746 18.466 18.788 18.565 19.022
60.00 18.516 18.890 18.537 18.892 18.674 19.221
70.00 18.587 19.015 18.593 18.927 18.775 19.378
80.00 18.657 19.146 18.645 19.010 18.873 19.561
90.00 18.725 19.271 18.695 19.094 18.976 19.799
100.00 18.791 19.383 18.741 19.159 19.084 20.059
110.00 18.855 19.494 18.786 19.230 19.200 20.355
120.00 18.919 19.625 18.829 19.307 19.325 20.703
130.00 18.984 19.769 18.873 19.396 19.461 21.091
140.00 19.051 19.922 18.920 19.536 19.607 21.504
150.00 19.121 20.097 18.974 19.733 19.764 21.959
160.00 19.194 20.297 19.037 19.969 19.931 22.439
170.00 19.271 20.489 19.106 20.212 20.107 22.926
180.00 19.349 20.676 19.179 20.423 20.291 23.414
190.00 19.429 20.880 19.254 20.611 20.482 23.921
200.00 19.512 21.090 19.331 20.797 20.681 24.457
Cell Angle
----------
Time alpha alpha beta beta gamma gamma
fs degree degree degree degree degree degree
running batch running batch running batch
10.00 90.012 90.012 89.990 89.990 89.949 89.949
20.00 90.010 90.007 89.980 89.971 89.864 89.779
30.00 90.002 89.986 89.967 89.940 89.807 89.691
40.00 90.004 90.010 89.962 89.946 89.779 89.696
50.00 89.980 89.887 89.960 89.954 89.781 89.789
60.00 89.936 89.716 89.953 89.918 89.802 89.905
70.00 89.875 89.504 89.958 89.985 89.832 90.015
80.00 89.793 89.223 89.968 90.042 89.866 90.103
90.00 89.703 88.982 89.981 90.082 89.892 90.098
100.00 89.614 88.818 90.000 90.175 89.904 90.017
110.00 89.537 88.762 90.023 90.247 89.901 89.869
120.00 89.475 88.797 90.043 90.271 89.881 89.660
130.00 89.433 88.920 90.067 90.354 89.849 89.459
140.00 89.407 89.080 90.104 90.575 89.816 89.397
150.00 89.396 89.230 90.161 90.970 89.790 89.417
160.00 89.389 89.292 90.249 91.565 89.770 89.474
170.00 89.383 89.278 90.367 92.262 89.759 89.584
180.00 89.376 89.267 90.515 93.021 89.754 89.663
190.00 89.366 89.176 90.688 93.801 89.757 89.826
200.00 89.351 89.067 90.882 94.569 89.768 89.968
Tensile Stress
--------------
Time Sxx Sxx Syy Syy Szz Szz
fs GPa GPa GPa GPa GPa GPa
running batch running batch running batch
10.00 -0.182 -0.182 -0.264 -0.264 -0.347 -0.347
20.00 0.367 0.917 0.258 0.779 0.269 0.885
30.00 0.599 1.062 0.567 1.187 0.501 0.965
40.00 0.661 0.846 0.621 0.780 0.658 1.128
50.00 0.775 1.232 0.829 1.664 0.871 1.725
60.00 0.843 1.183 0.994 1.819 1.002 1.654
70.00 0.851 0.903 0.908 0.388 0.991 0.927
80.00 0.885 1.123 0.933 1.113 0.946 0.635
90.00 0.917 1.166 0.971 1.275 0.968 1.139
100.00 0.937 1.118 0.973 0.995 0.964 0.930
110.00 0.927 0.831 0.977 1.016 0.946 0.764
120.00 0.930 0.962 0.978 0.983 0.942 0.897
130.00 0.930 0.929 0.946 0.567 0.952 1.072
140.00 0.923 0.834 0.917 0.544 0.943 0.824
150.00 0.914 0.791 0.903 0.694 0.947 1.008
160.00 0.927 1.117 0.905 0.936 0.961 1.167
170.00 0.937 1.089 0.926 1.275 0.978 1.250
180.00 0.934 0.887 0.942 1.202 0.983 1.071
190.00 0.937 0.997 0.946 1.026 0.984 0.998
200.00 0.940 0.999 0.949 1.002 0.988 1.065
Shear Stress
------------
Time Syz Syz Sxz Sxz Sxy Sxy
fs GPa GPa GPa GPa GPa GPa
running batch running batch running batch
10.00 -0.025 -0.025 0.008 0.008 -0.280 -0.280
20.00 -0.052 -0.080 -0.032 -0.071 -0.039 0.202
30.00 0.019 0.161 -0.008 0.038 0.012 0.114
40.00 -0.062 -0.306 -0.004 0.009 0.044 0.141
50.00 -0.056 -0.031 -0.031 -0.141 0.041 0.030
60.00 -0.058 -0.069 0.012 0.228 0.030 -0.026
70.00 -0.071 -0.146 0.003 -0.050 0.023 -0.019
80.00 -0.053 0.070 0.003 -0.001 -0.001 -0.167
90.00 -0.036 0.101 0.019 0.153 -0.013 -0.107
100.00 -0.016 0.164 0.015 -0.019 -0.020 -0.090
110.00 -0.003 0.127 0.006 -0.093 -0.026 -0.083
120.00 0.009 0.142 0.012 0.084 -0.023 0.009
130.00 0.012 0.049 0.027 0.205 -0.005 0.216
140.00 0.011 -0.001 0.043 0.248 0.003 0.103
150.00 0.001 -0.134 0.062 0.328 0.004 0.012
160.00 -0.007 -0.132 0.067 0.151 0.010 0.105
170.00 -0.004 0.048 0.071 0.122 0.003 -0.102
180.00 -0.012 -0.150 0.070 0.067 0.013 0.177
190.00 -0.012 -0.025 0.068 0.034 0.009 -0.065
200.00 -0.008 0.072 0.068 0.051 0.012 0.080
Tensile Strain
--------------
Time Exx Exx Eyy Eyy Ezz Ezz
fs no unit no unit no unit no unit no unit no unit
running batch running batch running batch
10.00 0.002 0.002 0.002 0.002 0.002 0.002
20.00 0.005 0.009 0.006 0.009 0.006 0.011
30.00 0.009 0.017 0.010 0.019 0.012 0.023
40.00 0.013 0.025 0.014 0.028 0.018 0.036
50.00 0.017 0.035 0.019 0.037 0.025 0.051
60.00 0.022 0.043 0.023 0.043 0.031 0.062
70.00 0.026 0.050 0.026 0.045 0.037 0.071
80.00 0.030 0.058 0.029 0.050 0.042 0.082
90.00 0.034 0.065 0.032 0.055 0.048 0.096
100.00 0.037 0.072 0.035 0.058 0.055 0.112
110.00 0.041 0.078 0.037 0.063 0.062 0.130
120.00 0.045 0.086 0.040 0.067 0.069 0.152
130.00 0.049 0.095 0.042 0.072 0.077 0.177
140.00 0.053 0.104 0.045 0.081 0.086 0.204
150.00 0.057 0.115 0.048 0.092 0.096 0.234
160.00 0.061 0.127 0.052 0.107 0.107 0.266
170.00 0.066 0.139 0.056 0.122 0.118 0.300
180.00 0.070 0.150 0.060 0.135 0.130 0.334
190.00 0.075 0.163 0.065 0.146 0.143 0.371
200.00 0.080 0.177 0.069 0.158 0.156 0.410
Shear Strain
------------
Time Eyz Eyz Exz Exz Exy Exy
fs no unit no unit no unit no unit no unit no unit
running batch running batch running batch
10.00 0.000 0.000 0.000 0.000 0.000 0.000
20.00 0.000 0.000 0.000 0.000 0.001 0.002
30.00 0.000 0.000 0.000 0.001 0.002 0.003
40.00 0.000 0.000 0.000 0.001 0.002 0.003
50.00 0.000 0.001 0.000 0.000 0.002 0.002
60.00 0.001 0.003 0.000 0.001 0.002 0.001
70.00 0.001 0.005 0.000 0.000 0.002 0.000
80.00 0.002 0.008 0.000 0.000 0.001 -0.001
90.00 0.003 0.010 0.000 -0.001 0.001 -0.001
100.00 0.004 0.012 0.000 -0.002 0.001 0.000
110.00 0.005 0.013 0.000 -0.003 0.001 0.001
120.00 0.005 0.013 0.000 -0.003 0.001 0.003
130.00 0.006 0.012 -0.001 -0.004 0.001 0.006
140.00 0.006 0.010 -0.001 -0.007 0.002 0.006
150.00 0.006 0.009 -0.002 -0.011 0.002 0.006
160.00 0.006 0.008 -0.003 -0.019 0.002 0.006
170.00 0.007 0.009 -0.004 -0.028 0.002 0.005
180.00 0.007 0.009 -0.006 -0.039 0.003 0.004
190.00 0.007 0.011 -0.009 -0.050 0.002 0.002
200.00 0.007 0.013 -0.011 -0.063 0.002 0.000
Dynamics Summary
________________
This is the dynamics summary for the equilibration stage of the
dynamics simulation.
Initial Final Average Std. Dev. ------- ----- ------- --------- Tot. energy (kcal/mol) 546.861 792.903 777.890 34.185 Pot. energy (kcal/mol) -61.323 177.144 166.091 33.257 Kin. energy (kcal/mol) 608.185 615.759 611.800 8.663 Temperature (K) 298.000 301.711 299.771 4.245 Pressure (GPa) 0.808207 -0.948586 -0.958992 0.440933 Volume (A^3) 5957.599 10887.538 7867.692 1385.031 Density (gm/cm^3) 0.8920 0.4881 0.6954 0.1158 Time used by 200 steps is 0 hours 3 mins 5.20 secs (0.926 secs per step) Line 35:BTCL> writeFile coordinate filename = .corThis sets up the data-collection stage of the dynamics simulation.
Line 37:BTCL> dynamics \
time = 200.0 timestep = 1.0 -boltzmann \
ensemble = npt temperature_control_method = velocity_scaling \
integration_method = Velocity_verlet \
cell_mass = 20 \
temperature = 298.0 temperature_window = 10 \
deviation = 5000 \
stress sxx = 1.0 syy = 1.0 szz = 1.2 \
syz = 0.00 sxz = 0.00 sxy = 0.00 \
execute frequency = 10 last_step = 0 \
command = {print output \
+average \
+batch_average \
batch_size = 10 \
+total_energy \
+kinetic_energy \
+potential_energy \
+temperature \
+pressure \
+density \
+cell +cell_a +cell_b +cell_c +cell_alpha +cell_beta +cell_gamma \
+stress +sxx +sxy +sxz +syy +syz +szz \
+strain +exx +exy +exz +eyy +eyz +ezz}
MOLECULAR DYNAMICS
__________________
Ensemble : NPT
Temperature : 298.00 K
Control Method : Direct Velocity Scaling, Temp. Window = 10.00 K
Pressure : 0.0000 GPa
Stress : Sxx = 1.0000 GPa Syy = 1.0000 GPa Szz = 1.2000 GPa
: Syz = 0.0000 GPa Sxz = 0.0000 GPa Sxy = 0.0000 GPa
Control Method : Parrinello, cell mass = 20.00 a.m.u.
Timestep : 1.00 fs
Duration : 200.00 fs
Integration Method : Velocity Verlet
Initial Velocities : Velocities from Dynamics Restart Data
Total Energy
------------
Time Tot. E. Tot. E. Kin. E. Kin. E. Pot. E. Pot. E.
fs kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol kcal/mol
running batch running batch running batch
10.00 786.562 786.562 615.383 615.383 171.179 171.179
20.00 787.887 789.212 614.397 613.412 173.490 175.801
30.00 791.713 799.366 615.914 618.947 175.799 180.419
40.00 797.369 814.335 616.740 619.219 180.629 195.116
50.00 801.496 818.005 616.624 616.159 184.872 201.846
60.00 804.385 818.828 616.374 615.127 188.010 203.701
70.00 809.775 842.120 616.378 616.402 193.397 225.718
80.00 815.541 855.904 616.299 615.745 199.242 240.159
90.00 822.631 879.351 616.483 617.952 206.149 261.399
100.00 829.868 894.997 616.472 616.371 213.396 278.625
110.00 837.833 917.485 616.409 615.778 221.425 301.707
120.00 846.623 943.316 616.438 616.768 230.185 326.548
130.00 856.715 977.811 616.286 614.450 240.429 363.360
140.00 868.078 1015.797 616.172 614.696 251.906 401.100
150.00 880.649 1056.654 616.125 615.460 264.525 441.194
160.00 894.494 1102.165 616.080 615.416 278.414 486.748
170.00 909.713 1153.221 616.043 615.443 293.671 537.777
180.00 926.556 1212.884 616.053 616.230 310.503 596.654
190.00 944.839 1273.921 616.073 616.427 328.766 657.493
200.00 964.538 1338.838 616.093 616.481 348.445 722.357
Thermodynamic State
-------------------
Time Temp. Temp. Pressure Pressure Density Density
fs K K GPa GPa gm/cm^3 gm/cm^3
running batch running batch running batch
10.00 301.527 301.527 -0.949 -0.949 0.477 0.477
20.00 301.044 300.561 -0.882 -0.816 0.467 0.457
30.00 301.787 303.273 -0.895 -0.920 0.457 0.436
40.00 302.192 303.406 -0.911 -0.960 0.447 0.416
50.00 302.135 301.907 -0.921 -0.963 0.436 0.395
60.00 302.013 301.401 -0.931 -0.981 0.426 0.375
70.00 302.015 302.026 -0.938 -0.978 0.416 0.356
80.00 301.976 301.704 -0.943 -0.979 0.406 0.338
90.00 302.066 302.786 -0.950 -1.008 0.397 0.320
100.00 302.060 302.011 -0.950 -0.946 0.388 0.304
110.00 302.029 301.720 -0.953 -0.985 0.378 0.288
120.00 302.044 302.205 -0.957 -1.005 0.370 0.273
130.00 301.969 301.070 -0.958 -0.969 0.361 0.258
140.00 301.914 301.191 -0.960 -0.984 0.353 0.244
150.00 301.890 301.565 -0.964 -1.024 0.345 0.231
160.00 301.869 301.543 -0.967 -1.002 0.337 0.218
170.00 301.850 301.557 -0.968 -0.985 0.329 0.206
180.00 301.855 301.942 -0.971 -1.029 0.322 0.195
190.00 301.865 302.039 -0.974 -1.023 0.314 0.185
200.00 301.875 302.065 -0.975 -0.991 0.307 0.175
Cell Length
-----------
Time a a b b c c
fs A A A A A A
running batch running batch running batch
10.00 21.305 21.305 20.990 20.990 25.016 25.016
20.00 21.418 21.532 21.099 21.208 25.311 25.606
30.00 21.537 21.776 21.226 21.482 25.620 26.237
40.00 21.663 22.041 21.366 21.786 25.940 26.902
50.00 21.797 22.331 21.513 22.098 26.271 27.594
60.00 21.939 22.652 21.663 22.416 26.611 28.312
70.00 22.090 22.995 21.816 22.734 26.961 29.058
80.00 22.249 23.364 21.971 23.057 27.319 29.826
90.00 22.416 23.748 22.129 23.392 27.686 30.618
100.00 22.587 24.128 22.289 23.732 28.062 31.446
110.00 22.763 24.523 22.453 24.093 28.448 32.310
120.00 22.944 24.934 22.623 24.486 28.843 33.191
130.00 23.130 25.363 22.797 24.892 29.247 34.096
140.00 23.323 25.829 22.977 25.313 29.660 35.026
150.00 23.523 26.330 23.162 25.751 30.081 35.972
160.00 23.731 26.853 23.351 26.194 30.509 36.934
170.00 23.948 27.406 23.545 26.634 30.945 37.919
180.00 24.171 27.975 23.742 27.091 31.389 38.931
190.00 24.402 28.549 23.942 27.558 31.840 39.965
200.00 24.638 29.135 24.147 28.025 32.299 41.025
Cell Angle
----------
Time alpha alpha beta beta gamma gamma
fs degree degree degree degree degree degree
running batch running batch running batch
10.00 89.012 89.012 95.344 95.344 90.162 90.162
20.00 89.012 89.013 95.763 96.182 90.299 90.435
30.00 89.018 89.030 96.197 97.065 90.419 90.658
40.00 89.029 89.061 96.637 97.956 90.531 90.870
50.00 89.040 89.084 97.081 98.857 90.647 91.111
60.00 89.043 89.056 97.525 99.747 90.757 91.306
70.00 89.039 89.013 97.971 100.647 90.867 91.527
80.00 89.030 88.970 98.425 101.600 90.984 91.799
90.00 89.021 88.946 98.888 102.595 91.103 92.059
100.00 89.015 88.963 99.362 103.621 91.224 92.306
110.00 89.015 89.011 99.846 104.686 91.343 92.537
120.00 89.019 89.071 100.342 105.801 91.462 92.766
130.00 89.028 89.132 100.847 106.914 91.577 92.965
140.00 89.041 89.213 101.358 108.000 91.687 93.109
150.00 89.058 89.301 101.873 109.081 91.792 93.273
160.00 89.077 89.361 102.390 110.147 91.896 93.445
170.00 89.097 89.414 102.908 111.188 91.998 93.627
180.00 89.117 89.461 103.426 112.230 92.098 93.802
190.00 89.135 89.461 103.944 113.280 92.197 93.988
200.00 89.149 89.412 104.463 114.327 92.297 94.189
Tensile Stress
--------------
Time Sxx Sxx Syy Syy Szz Szz
fs GPa GPa GPa GPa GPa GPa
running batch running batch running batch
10.00 0.947 0.947 0.905 0.905 0.994 0.994
20.00 0.928 0.910 0.777 0.648 0.941 0.889
30.00 0.921 0.906 0.804 0.857 0.960 0.997
40.00 0.911 0.881 0.847 0.977 0.976 1.023
50.00 0.900 0.855 0.871 0.966 0.994 1.067
60.00 0.902 0.914 0.893 1.007 0.998 1.021
70.00 0.899 0.880 0.904 0.969 1.011 1.086
80.00 0.903 0.934 0.908 0.936 1.018 1.067
90.00 0.920 1.050 0.917 0.985 1.015 0.990
100.00 0.921 0.936 0.918 0.925 1.011 0.978
110.00 0.925 0.958 0.912 0.851 1.023 1.145
120.00 0.928 0.964 0.917 0.978 1.027 1.074
130.00 0.923 0.868 0.920 0.957 1.032 1.083
140.00 0.920 0.877 0.921 0.938 1.039 1.136
150.00 0.922 0.956 0.926 0.985 1.045 1.132
160.00 0.920 0.887 0.932 1.022 1.048 1.096
170.00 0.922 0.956 0.931 0.927 1.050 1.074
180.00 0.927 1.008 0.933 0.968 1.053 1.111
190.00 0.929 0.968 0.938 1.013 1.055 1.087
200.00 0.930 0.946 0.938 0.953 1.056 1.075
Shear Stress
------------
Time Syz Syz Sxz Sxz Sxy Sxy
fs GPa GPa GPa GPa GPa GPa
running batch running batch running batch
10.00 0.081 0.081 0.162 0.162 0.129 0.129
20.00 0.044 0.007 0.143 0.123 0.031 -0.067
30.00 0.036 0.019 0.116 0.063 0.018 -0.008
40.00 0.027 0.000 0.107 0.078 0.030 0.065
50.00 0.006 -0.078 0.093 0.039 0.010 -0.067
60.00 0.003 -0.010 0.089 0.068 0.015 0.039
70.00 0.003 0.000 0.097 0.143 0.022 0.065
80.00 0.005 0.020 0.099 0.116 0.018 -0.016
90.00 0.010 0.056 0.099 0.100 0.015 -0.003
100.00 0.013 0.035 0.102 0.128 0.013 -0.006
110.00 0.013 0.015 0.106 0.143 0.014 0.022
120.00 0.012 -0.003 0.103 0.073 0.012 -0.007
130.00 0.013 0.026 0.099 0.057 0.007 -0.049
140.00 0.013 0.019 0.099 0.088 0.010 0.045
150.00 0.010 -0.036 0.096 0.053 0.010 0.007
160.00 0.009 0.001 0.093 0.057 0.010 0.019
170.00 0.009 0.006 0.092 0.080 0.010 -0.002
180.00 0.006 -0.055 0.091 0.069 0.010 0.015
190.00 0.003 -0.052 0.090 0.068 0.011 0.020
200.00 0.000 -0.043 0.089 0.079 0.010 0.004
Tensile Strain
--------------
Time Exx Exx Eyy Eyy Ezz Ezz
fs no unit no unit no unit no unit no unit no unit
running batch running batch running batch
10.00 0.005 0.005 0.005 0.005 0.012 0.012
20.00 0.010 0.015 0.010 0.016 0.024 0.036
30.00 0.016 0.026 0.017 0.029 0.037 0.062
40.00 0.021 0.038 0.024 0.044 0.050 0.091
50.00 0.027 0.052 0.031 0.060 0.064 0.121
60.00 0.034 0.067 0.038 0.076 0.079 0.153
70.00 0.041 0.083 0.046 0.093 0.095 0.187
80.00 0.048 0.101 0.054 0.110 0.111 0.223
90.00 0.056 0.120 0.062 0.127 0.127 0.261
100.00 0.065 0.138 0.071 0.146 0.145 0.302
110.00 0.073 0.158 0.079 0.166 0.163 0.346
120.00 0.082 0.179 0.088 0.188 0.182 0.391
130.00 0.091 0.201 0.098 0.211 0.202 0.439
140.00 0.101 0.225 0.107 0.235 0.222 0.490
150.00 0.111 0.252 0.118 0.261 0.244 0.543
160.00 0.121 0.280 0.128 0.287 0.266 0.599
170.00 0.132 0.311 0.139 0.314 0.289 0.657
180.00 0.144 0.343 0.150 0.342 0.313 0.718
190.00 0.156 0.376 0.162 0.371 0.338 0.783
200.00 0.169 0.410 0.174 0.401 0.363 0.850
Shear Strain
------------
Time Eyz Eyz Exz Exz Exy Exy
fs no unit no unit no unit no unit no unit no unit
running batch running batch running batch
10.00 0.000 0.000 -0.004 -0.004 -0.001 -0.001
20.00 0.000 0.000 -0.008 -0.012 -0.002 -0.003
30.00 0.000 0.000 -0.012 -0.020 -0.003 -0.006
40.00 0.000 -0.001 -0.016 -0.030 -0.004 -0.008
50.00 0.000 -0.001 -0.021 -0.040 -0.006 -0.010
60.00 0.000 -0.001 -0.026 -0.051 -0.007 -0.012
70.00 0.000 -0.001 -0.031 -0.063 -0.008 -0.015
80.00 0.000 0.000 -0.037 -0.077 -0.009 -0.018
90.00 0.000 0.000 -0.043 -0.092 -0.010 -0.021
100.00 0.000 0.000 -0.050 -0.108 -0.012 -0.025
110.00 0.000 -0.001 -0.057 -0.127 -0.013 -0.028
120.00 -0.001 -0.002 -0.064 -0.147 -0.015 -0.032
130.00 -0.001 -0.003 -0.072 -0.169 -0.016 -0.035
140.00 -0.001 -0.005 -0.081 -0.192 -0.018 -0.038
150.00 -0.001 -0.006 -0.090 -0.218 -0.020 -0.042
160.00 -0.002 -0.008 -0.100 -0.245 -0.021 -0.045
170.00 -0.002 -0.009 -0.110 -0.273 -0.023 -0.050
180.00 -0.003 -0.010 -0.121 -0.304 -0.025 -0.054
190.00 -0.003 -0.011 -0.132 -0.337 -0.026 -0.059
200.00 -0.003 -0.011 -0.144 -0.372 -0.028 -0.064
Dynamics Summary
________________
This is the dynamics summary for the data-collection stage of the
dynamics simulation.
Initial Final Average Std. Dev. ------- ----- ------- --------- Tot. energy (kcal/mol) 792.903 1376.390 964.538 168.307 Pot. energy (kcal/mol) 177.144 751.614 348.445 168.242 Kin. energy (kcal/mol) 615.759 624.776 616.093 7.352 Temperature (K) 301.711 306.129 301.875 3.602 Pressure (GPa) -0.948586 -0.967072 -0.974856 0.067326 Volume (A^3) 10887.538 31195.064 18996.208 5882.989 Density (gm/cm^3) 0.4881 0.1703 0.3075 0.0933 Time used by 200 steps is 0 hours 1 mins 53.82 secs (0.569 secs per step) Line 61:BTCL> writeFile coordinate filename = .cor Total time used by DISCOVER: 5 mins 6.72 secs (306.72 secs) Completion date: Wed Jan 18 13:21:38 1995 Exiting Discover: status OK.
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