MDALGO = 3
LANGEVIN_GAMMA = 50.000 50.000 50.000 50.000
LANGEVIN_GAMMA_L = 10.000
SCALING = 0
CNEXP = 9.000 14.000
PMASS = 1000.00000
LATTICE_CONSTRAINTS = T T T (X,Y,Z) = 9 degree(s) of freedom
RANDOM_SEED = 599167370 0 0
original number of atomic DOF: 336
number of independent constraints: 0
number of active DOF: 336
Atomic velocities initialized by STEP_tb
Lattice velocities initialized by STEP_tb
========================================
MD step No. 100
========================================
p_b> 0.000 -3.376 7.152 3.776
t_b> 573.000 582.249 1226.859 599.065
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80140814E+03 -0.81031324E+03 0.89050977E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 69690 0
========================================
MD step No. 200
========================================
p_b> 0.000 1.883 5.426 7.310
t_b> 573.000 438.681 725.676 446.168
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80327624E+03 -0.80990853E+03 0.66322810E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 138690 0
========================================
MD step No. 300
========================================
p_b> 0.000 6.120 5.541 11.661
t_b> 573.000 447.837 427.739 447.312
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80403643E+03 -0.81068572E+03 0.66492934E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 207690 0
========================================
MD step No. 400
========================================
p_b> 0.000 5.631 7.066 12.697
t_b> 573.000 565.659 713.385 569.513
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80249886E+03 -0.81096466E+03 0.84657998E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 276690 0
========================================
MD step No. 500
========================================
p_b> 0.000 -5.436 7.415 1.979
t_b> 573.000 572.030 735.354 576.291
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80245819E+03 -0.81102475E+03 0.85665554E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 345690 0
========================================
MD step No. 600
========================================
p_b> 0.000 6.263 6.142 12.405
t_b> 573.000 471.524 1273.194 492.437
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80459904E+03 -0.81191911E+03 0.73200686E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 414690 0
========================================
MD step No. 700
========================================
p_b> 0.000 -1.060 7.577 6.516
t_b> 573.000 628.424 654.070 629.093
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80179212E+03 -0.81114358E+03 0.93514662E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 483690 0
========================================
MD step No. 800
========================================
p_b> 0.000 -14.208 6.451 -7.757
t_b> 573.000 486.377 331.407 482.334
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80482174E+03 -0.81199163E+03 0.71698887E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 552690 0
========================================
MD step No. 900
========================================
p_b> 0.000 -1.011 7.281 6.270
t_b> 573.000 568.786 477.838 566.413
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80362859E+03 -0.81204832E+03 0.84197304E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 621690 0
========================================
MD step No. 1000
========================================
p_b> 0.000 -8.455 7.090 -1.365
t_b> 573.000 556.309 1230.110 573.886
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80310411E+03 -0.81163492E+03 0.85308096E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 690690 0
========================================
MD step No. 1100
========================================
p_b> 0.000 -11.867 6.694 -5.174
t_b> 573.000 552.845 319.603 546.760
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80207291E+03 -0.81020049E+03 0.81275875E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 759690 0
========================================
MD step No. 1200
========================================
p_b> 0.000 -22.920 6.621 -16.299
t_b> 573.000 550.452 890.405 559.320
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80145250E+03 -0.80976679E+03 0.83142874E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 828690 0
========================================
MD step No. 1300
========================================
p_b> 0.000 -21.160 6.369 -14.791
t_b> 573.000 516.081 674.576 520.216
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80310051E+03 -0.81083351E+03 0.77330015E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 897690 0
========================================
MD step No. 1400
========================================
p_b> 0.000 -21.112 7.247 -13.865
t_b> 573.000 603.660 165.420 592.227
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80248668E+03 -0.81129013E+03 0.88034523E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 966690 0
========================================
MD step No. 1500
========================================
p_b> 0.000 -17.042 6.186 -10.856
t_b> 573.000 493.329 1023.195 507.152
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80310106E+03 -0.81063987E+03 0.75388106E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 35690 1
========================================
MD step No. 1600
========================================
p_b> 0.000 -14.578 6.233 -8.345
t_b> 573.000 500.421 658.784 504.552
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80259574E+03 -0.81009590E+03 0.75001571E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 104690 1
========================================
MD step No. 1700
========================================
p_b> 0.000 11.551 6.421 17.972
t_b> 573.000 536.339 426.963 533.485
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80295454E+03 -0.81088480E+03 0.79302567E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 173690 1
========================================
MD step No. 1800
========================================
p_b> 0.000 -10.513 7.431 -3.082
t_b> 573.000 575.739 258.235 567.457
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80304474E+03 -0.81147998E+03 0.84352363E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 242690 1
========================================
MD step No. 1900
========================================
p_b> 0.000 8.272 7.966 16.238
t_b> 573.000 617.785 879.407 624.610
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80095058E+03 -0.81023540E+03 0.92848183E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 311690 1
========================================
MD step No. 2000
========================================
p_b> 0.000 -2.215 5.831 3.617
t_b> 573.000 476.582 294.067 471.820
>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.80529119E+03 -0.81230480E+03 0.70136072E+01 0.00000000E+00
0.00000000E+00
RANDOM_SEED = 599167370 380690 1