20 January 2020 01:42:20 PM
MD
C version
A molecular dynamics program.
Enter ND, the spatial dimension (2 or 3).
Enter NP, the number of points (500, for instance).
Enter ND, the number of time steps (500 or 1000, for instance).
ND, the spatial dimension, is 3
NP, the number of particles in the simulation, is 1000
STEP_NUM, the number of time steps, is 400
DT, the size of each time step, is 0.000100
Initializing positions, velocities, and accelerations.
Computing initial forces and energies.
At each step, we report the potential and kinetic energies.
The sum of these energies should be a constant.
As an accuracy check, we also print the relative error
in the total energy.
Step Potential Kinetic (P+K-E0)/E0
Energy P Energy K Relative Energy Error
0 498159.395148 0.000000 0.000000e+00
40 498159.346708 0.048449 1.624444e-11
80 498159.193718 0.201438 1.508825e-11
120 498158.936053 0.459101 1.188494e-11
160 498158.573609 0.821542 5.568270e-12
200 498158.106242 1.288904 -4.902485e-12
240 498157.533764 1.861374 -2.056351e-11
280 498156.855949 2.539178 -4.243722e-11
320 498156.072525 3.322587 -7.159004e-11
360 498155.183182 4.211912 -1.090527e-10
400 498154.187567 5.207504 -1.557399e-10
Elapsed cpu time for main computation:
230.031751 seconds.
MD
Normal end of execution.
20 January 2020 01:46:10 PM
Normal end of execution.
20 January 2020 01:46:10 PM
MD
C version
A molecular dynamics program.
Enter ND, the spatial dimension (2 or 3).
Enter NP, the number of points (500, for instance).
Enter ND, the number of time steps (500 or 1000, for instance).
ND, the spatial dimension, is 3
NP, the number of particles in the simulation, is 1000
STEP_NUM, the number of time steps, is 400
DT, the size of each time step, is 0.000100
Initializing positions, velocities, and accelerations.
Computing initial forces and energies.
At each step, we report the potential and kinetic energies.
The sum of these energies should be a constant.
As an accuracy check, we also print the relative error
in the total energy.
Step Potential Kinetic (P+K-E0)/E0
Energy P Energy K Relative Energy Error
0 498159.395148 0.000000 0.000000e+00
40 498159.346708 0.048449 1.624444e-11
80 498159.193718 0.201438 1.508825e-11
120 498158.936053 0.459101 1.188494e-11
160 498158.573609 0.821542 5.568270e-12
200 498158.106242 1.288904 -4.902485e-12
240 498157.533764 1.861374 -2.056351e-11
280 498156.855949 2.539178 -4.243722e-11
320 498156.072525 3.322587 -7.159004e-11
360 498155.183182 4.211912 -1.090527e-10
400 498154.187567 5.207504 -1.557399e-10
Elapsed cpu time for main computation:
81.182582 seconds.
MD
Normal end of execution.
20 January 2020 01:47:32 PM
Normal end of execution.
20 January 2020 01:47:32 PM
MD
C version
A molecular dynamics program.
Enter ND, the spatial dimension (2 or 3).
Enter NP, the number of points (500, for instance).
Enter ND, the number of time steps (500 or 1000, for instance).
ND, the spatial dimension, is 3
NP, the number of particles in the simulation, is 1000
STEP_NUM, the number of time steps, is 400
DT, the size of each time step, is 0.000100
Initializing positions, velocities, and accelerations.
Computing initial forces and energies.
At each step, we report the potential and kinetic energies.
The sum of these energies should be a constant.
As an accuracy check, we also print the relative error
in the total energy.
Step Potential Kinetic (P+K-E0)/E0
Energy P Energy K Relative Energy Error
0 498159.395148 0.000000 0.000000e+00
40 498159.346708 0.048449 1.624444e-11
80 498159.193718 0.201438 1.508825e-11
120 498158.936053 0.459101 1.188494e-11
160 498158.573609 0.821542 5.568270e-12
200 498158.106242 1.288904 -4.902485e-12
240 498157.533764 1.861374 -2.056351e-11
280 498156.855949 2.539178 -4.243722e-11
320 498156.072525 3.322587 -7.159004e-11
360 498155.183182 4.211912 -1.090527e-10
400 498154.187567 5.207504 -1.557399e-10
Elapsed cpu time for main computation:
71.801788 seconds.
MD
Normal end of execution.
20 January 2020 01:48:44 PM
Normal end of execution.