06 October 2025 11:23:41 AM md_openmp(): C++/OpenMP version A molecular dynamics program. 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 0.0001 Number of processors available = 8 Number of threads = 1 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 498130 0 0 40 498129 0.0518224 1.73769e-11 80 498129 0.215466 1.60946e-11 120 498129 0.491077 1.25144e-11 160 498129 0.878768 5.49125e-12 200 498128 1.3787 -6.16198e-12 240 498128 1.99108 -2.36153e-11 280 498127 2.71617 -4.80384e-11 320 498126 3.55426 -8.06487e-11 360 498125 4.50571 -1.22561e-10 400 498124 5.5709 -1.74962e-10 Elapsed cpu time for main computation: 35.6145 seconds. md_openmp(): Normal end of execution. 06 October 2025 11:24:17 AM 06 October 2025 11:24:17 AM md_openmp(): C++/OpenMP version A molecular dynamics program. 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 0.0001 Number of processors available = 8 Number of threads = 2 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 498130 0 0 40 498129 0.0518224 1.73797e-11 80 498129 0.215466 1.60935e-11 120 498129 0.491077 1.25183e-11 160 498129 0.878768 5.48763e-12 200 498128 1.3787 -6.16105e-12 240 498128 1.99108 -2.36095e-11 280 498127 2.71617 -4.80361e-11 320 498126 3.55426 -8.06413e-11 360 498125 4.50571 -1.22555e-10 400 498124 5.5709 -1.74957e-10 Elapsed cpu time for main computation: 19.8608 seconds. md_openmp(): Normal end of execution. 06 October 2025 11:24:36 AM 06 October 2025 11:24:36 AM md_openmp(): C++/OpenMP version A molecular dynamics program. 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 0.0001 Number of processors available = 8 Number of threads = 4 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 498130 0 0 40 498129 0.0518224 1.73784e-11 80 498129 0.215466 1.60933e-11 120 498129 0.491077 1.25197e-11 160 498129 0.878768 5.49066e-12 200 498128 1.3787 -6.16105e-12 240 498128 1.99108 -2.36083e-11 280 498127 2.71617 -4.80342e-11 320 498126 3.55426 -8.06421e-11 360 498125 4.50571 -1.22555e-10 400 498124 5.5709 -1.74955e-10 Elapsed cpu time for main computation: 12.0206 seconds. md_openmp(): Normal end of execution. 06 October 2025 11:24:49 AM 06 October 2025 11:24:49 AM md_openmp(): C++/OpenMP version A molecular dynamics program. 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 0.0001 Number of processors available = 8 Number of threads = 8 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 498130 0 0 40 498129 0.0518224 1.73778e-11 80 498129 0.215466 1.60922e-11 120 498129 0.491077 1.25192e-11 160 498129 0.878768 5.49066e-12 200 498128 1.3787 -6.16175e-12 240 498128 1.99108 -2.36093e-11 280 498127 2.71617 -4.80349e-11 320 498126 3.55426 -8.0642e-11 360 498125 4.50571 -1.22555e-10 400 498124 5.5709 -1.74956e-10 Elapsed cpu time for main computation: 14.6776 seconds. md_openmp(): Normal end of execution. 06 October 2025 11:25:03 AM