Dear All,
Two simulations runs starting from same initial configuration results in
very different energies in the first step. Both are identical simulations,
nothing is changed.
Did anybody encounter such problem before ? If yes, can you let me know what
to do to fix this problem.
Below are the energy outputs from 2 simulation runs. First one ran smoothly
for 5000 time steps where as second one crashed after 0th step.
>From Run 1:
time: 0.00000e+00 step: 0
Component Energy Av. Energy Sum Energy
Bond 5.57798e+03 0.00000e+00 5.57798e+03
Angle 5.60521e+03 0.00000e+00 5.60521e+03
Proper Dih. 2.45557e+03 0.00000e+00 2.45557e+03
LJ-14 3.58007e+03 0.00000e+00 3.58007e+03
Coulomb-14 -9.18661e+02 0.00000e+00 -9.18661e+02
LJ (SR) 1.03090e+05 0.00000e+00 1.03090e+05
Disper. corr. -1.44859e+03 0.00000e+00 -1.44859e+03
Coulomb (SR) -7.52008e+05 0.00000e+00 -7.52008e+05
Coul. recip. -7.34228e+04 0.00000e+00 -7.34228e+04
Potential -7.07489e+05 0.00000e+00 -7.07489e+05
Kinetic En. 1.46808e+03 0.00000e+00 1.46808e+03
Total Energy -7.06021e+05 0.00000e+00 -7.06021e+05
Temperature 4.35424e+00 0.00000e+00 4.35424e+00
Pressure (bar) -3.71249e+03 0.00000e+00 -3.71249e+03
Vir-XX 4.40454e+04 0.00000e+00 4.40454e+04
Vir-XY -2.74883e+03 0.00000e+00 -2.74883e+03
Vir-XZ 1.05724e+03 0.00000e+00 1.05724e+03
Vir-YX -2.80027e+03 0.00000e+00 -2.80027e+03
Vir-YY 4.67107e+04 0.00000e+00 4.67107e+04
Vir-YZ 2.59980e+03 0.00000e+00 2.59980e+03
Vir-ZX 1.09155e+03 0.00000e+00 1.09155e+03
Vir-ZY 2.54965e+03 0.00000e+00 2.54965e+03
Vir-ZZ 4.97446e+04 0.00000e+00 4.97446e+04
Pres-XX (bar) -3.48958e+03 0.00000e+00 -3.48958e+03
Pres-XY (bar) 2.19836e+02 0.00000e+00 2.19836e+02
Pres-XZ (bar) -8.49250e+01 0.00000e+00 -8.49250e+01
Pres-YX (bar) 2.23957e+02 0.00000e+00 2.23957e+02
Pres-YY (bar) -3.70321e+03 0.00000e+00 -3.70321e+03
Pres-YZ (bar) -2.08473e+02 0.00000e+00 -2.08473e+02
Pres-ZX (bar) -8.76739e+01 0.00000e+00 -8.76739e+01
Pres-ZY (bar) -2.04455e+02 0.00000e+00 -2.04455e+02
Pres-ZZ (bar) -3.94469e+03 0.00000e+00 -3.94469e+03
#Surf*SurfTen -2.14158e+03 0.00000e+00 -2.14158e+03
Mu-X -3.94890e+03 0.00000e+00 -3.94890e+03
Mu-Y 8.47297e+00 0.00000e+00 8.47297e+00
Mu-Z 3.71283e+02 0.00000e+00 3.71283e+02
Coul-SR:FMN-FMN 1.65804e+04 0.00000e+00 1.65804e+04
LJ-SR:FMN-FMN -4.43681e+03 0.00000e+00 -4.43681e+03
Coul-14:FMN-FMN -9.18661e+02 0.00000e+00 -9.18661e+02
LJ-14:FMN-FMN 3.58007e+03 0.00000e+00 3.58007e+03
*LJ-SR:FMN-CNT -5.88918e+02 0.00000e+00 -5.88918e+02*
Coul-SR:FMN-SOD -8.47612e+04 0.00000e+00 -8.47612e+04
LJ-SR:FMN-SOD 4.93246e+02 0.00000e+00 4.93246e+02
LJ-SR:FMN-CMT -5.58573e+02 0.00000e+00 -5.58573e+02
Coul-SR:FMN-SOL -2.41537e+04 0.00000e+00 -2.41537e+04
LJ-SR:FMN-SOL -4.60796e+03 0.00000e+00 -4.60796e+03
LJ-SR:CNT-SOD -1.15710e+00 0.00000e+00 -1.15710e+00
LJ-SR:CNT-SOL -3.05429e+02 0.00000e+00 -3.05429e+02
Coul-SR:SOD-SOD 2.04577e+04 0.00000e+00 2.04577e+04
LJ-SR:SOD-SOD -2.29117e+01 0.00000e+00 -2.29117e+01
LJ-SR:SOD-CMT -7.17905e-01 0.00000e+00 -7.17905e-01
Coul-SR:SOD-SOL -1.84476e+04 0.00000e+00 -1.84476e+04
LJ-SR:SOD-SOL 1.89181e+03 0.00000e+00 1.89181e+03
LJ-SR:CMT-SOL -3.13823e+02 0.00000e+00 -3.13823e+02
Coul-SR:SOL-SOL -6.61683e+05 0.00000e+00 -6.61683e+05
LJ-SR:SOL-SOL 1.11541e+05 0.00000e+00 1.11541e+05
T-System 4.35424e+00 0.00000e+00 4.35424e+00
Xi-System 0.00000e+00 0.00000e+00 0.00000e+00
>From Run 2:
time: 0.00000e+00 step: 0
Component Energy Av. Energy Sum Energy
Bond 5.57798e+03 0.00000e+00 5.57798e+03
Angle 5.60521e+03 0.00000e+00 5.60521e+03
Proper Dih. 2.45557e+03 0.00000e+00 2.45557e+03
LJ-14 3.58007e+03 0.00000e+00 3.58007e+03
Coulomb-14 -9.18661e+02 0.00000e+00 -9.18661e+02
LJ (SR) 4.75610e+18 0.00000e+00 4.75610e+18
Disper. corr. -1.44859e+03 0.00000e+00 -1.44859e+03
Coulomb (SR) -7.52008e+05 0.00000e+00 -7.52008e+05
Coul. recip. -7.34228e+04 0.00000e+00 -7.34228e+04
Potential 4.75610e+18 0.00000e+00 4.75610e+18
Kinetic En. 1.17875e+35 0.00000e+00 1.17875e+35
Total Energy 1.17875e+35 0.00000e+00 1.17875e+35
Temperature 3.44094e+32 0.00000e+00 3.44094e+32
Pressure (bar) 3.14754e+33 0.00000e+00 3.14754e+33
Vir-XX -5.41605e+20 0.00000e+00 -5.41605e+20
Vir-XY 1.41247e+20 0.00000e+00 1.41247e+20
Vir-XZ 4.23707e+20 0.00000e+00 4.23707e+20
Vir-YX 1.41247e+20 0.00000e+00 1.41247e+20
Vir-YY -1.87114e+20 0.00000e+00 -1.87114e+20
Vir-YZ 1.39343e+19 0.00000e+00 1.39343e+19
Vir-ZX 4.23708e+20 0.00000e+00 4.23708e+20
Vir-ZY 1.39336e+19 0.00000e+00 1.39336e+19
Vir-ZZ -2.84725e+21 0.00000e+00 -2.84725e+21
Pres-XX (bar) 2.93679e+33 0.00000e+00 2.93679e+33
Pres-XY (bar) -5.38913e+32 0.00000e+00 -5.38913e+32
Pres-XZ (bar) -2.37631e+33 0.00000e+00 -2.37631e+33
Pres-YX (bar) -5.38913e+32 0.00000e+00 -5.38913e+32
Pres-YY (bar) 2.67507e+32 0.00000e+00 2.67507e+32
Pres-YZ (bar) 6.25050e+32 0.00000e+00 6.25050e+32
Pres-ZX (bar) -2.37631e+33 0.00000e+00 -2.37631e+33
Pres-ZY (bar) 6.25050e+32 0.00000e+00 6.25050e+32
Pres-ZZ (bar) 6.23832e+33 0.00000e+00 6.23832e+33
#Surf*SurfTen 2.85064e+34 0.00000e+00 2.85064e+34
Mu-X -3.94890e+03 0.00000e+00 -3.94890e+03
Mu-Y 8.47297e+00 0.00000e+00 8.47297e+00
Mu-Z 3.71283e+02 0.00000e+00 3.71283e+02
Coul-SR:FMN-FMN 1.65804e+04 0.00000e+00 1.65804e+04
LJ-SR:FMN-FMN -4.43681e+03 0.00000e+00 -4.43681e+03
Coul-14:FMN-FMN -9.18661e+02 0.00000e+00 -9.18661e+02
LJ-14:FMN-FMN 3.58007e+03 0.00000e+00 3.58007e+03
* LJ-SR:FMN-CNT 2.06986e+18 0.00000e+00 2.06986e+18*
Coul-SR:FMN-SOD -8.47612e+04 0.00000e+00 -8.47612e+04
LJ-SR:FMN-SOD 4.93246e+02 0.00000e+00 4.93246e+02
LJ-SR:FMN-CMT 1.26082e+18 0.00000e+00 1.26082e+18
Coul-SR:FMN-SOL -2.41537e+04 0.00000e+00 -2.41537e+04
LJ-SR:FMN-SOL -4.60796e+03 0.00000e+00 -4.60796e+03
LJ-SR:CNT-SOD 3.29985e+12 0.00000e+00 3.29985e+12
LJ-SR:CNT-SOL 1.42541e+18 0.00000e+00 1.42541e+18
Coul-SR:SOD-SOD 2.04577e+04 0.00000e+00 2.04577e+04
LJ-SR:SOD-SOD -2.29117e+01 0.00000e+00 -2.29117e+01
LJ-SR:SOD-CMT 5.87209e+11 0.00000e+00 5.87209e+11
Coul-SR:SOD-SOL -1.84476e+04 0.00000e+00 -1.84476e+04
LJ-SR:SOD-SOL 1.89181e+03 0.00000e+00 1.89181e+03
LJ-SR:CMT-SOL -3.13899e+02 0.00000e+00 -3.13899e+02
Coul-SR:SOL-SOL -6.61683e+05 0.00000e+00 -6.61683e+05
LJ-SR:SOL-SOL 1.11541e+05 0.00000e+00 1.11541e+05
T-System 3.44094e+32 0.00000e+00 3.44094e+32
Xi-System 0.00000e+00 0.00000e+00 0.00000e+00
Thanks a lot
Any help is greatly appreciated.
Thanks
Rajesh
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