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