C 代码 进行分子动力学 （MD） 模拟 并行使用 OpenMP.rar

04 August 2020 01:58:26 PM 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 0.000100 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 498129.505358 0.000000 0.000000e+00 40 498129.453544 0.051822 1.737690e-11 80 498129.289900 0.215466 1.609456e-11 120 498129.014287 0.491077 1.251443e-11 160 498128.626592 0.878768 5.491248e-12 200 498128.126652 1.378702 -6.161981e-12 240 498127.514261 1.991085 -2.361530e-11 280 498126.789162 2.716171 -4.803840e-11 320 498125.951055 3.554263 -8.064865e-11 360 498124.999589 4.505708 -1.225608e-10 400 498123.934369 5.570902 -1.749619e-10 Elapsed time for main computation: 228.376353 seconds. MD_OPENMP Normal end of execution. 04 August 2020 02:02:15 PM 04 August 2020 02:02:15 PM 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 0.000100 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 498129.505358 0.000000 0.000000e+00 40 498129.453544 0.051822 1.737970e-11 80 498129.289900 0.215466 1.609351e-11 120 498129.014287 0.491077 1.251829e-11 160 498128.626592 0.878768 5.487625e-12 200 498128.126652 1.378702 -6.161046e-12 240 498127.514261 1.991085 -2.360946e-11 280 498126.789162 2.716171 -4.803606e-11 320 498125.951055 3.554263 -8.064129e-11 360 498124.999589 4.505708 -1.225546e-10 400 498123.934369 5.570902 -1.749572e-10 Elapsed time for main computation: 121.890311 seconds. MD_OPENMP Normal end of execution. 04 August 2020 02:04:17 PM 04 August 2020 02:04:17 PM 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 0.000100 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 498129.505358 0.000000 0.000000e+00 40 498129.453544 0.051822 1.737842e-11 80 498129.289900 0.215466 1.609327e-11 120 498129.014287 0.491077 1.251969e-11 160 498128.626592 0.878768 5.490664e-12 200 498128.126652 1.378702 -6.161046e-12 240 498127.514261 1.991085 -2.360829e-11 280 498126.789162 2.716171 -4.803419e-11 320 498125.951055 3.554263 -8.064211e-11 360 498124.999589 4.505708 -1.225550e-10 400 498123.934369 5.570902 -1.749553e-10 Elapsed time for main computation: 61.114710 seconds. MD_OPENMP Normal end of execution. 04 August 2020 02:05:19 PM 04 August 2020 02:05:19 PM 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 0.000100 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 498129.505358 0.000000 0.000000e+00 40 498129.453544 0.051822 1.737795e-11 80 498129.289900 0.215466 1.609210e-11 120 498129.014287 0.491077 1.251922e-11 160 498128.626592 0.878768 5.490781e-12 200 498128.126652 1.378702 -6.161864e-12 240 498127.514261 1.991085 -2.360934e-11 280 498126.789162 2.716171 -4.803478e-11 320 498125.951055 3.554263 -8.064199e-11 360 498124.999589 4.505708 -1.225547e-10 400 498123.934369 5.570902 -1.749558e-10 Elapsed time for main computation: 43.477392 seconds. MD_OPENMP Normal end of execution. 04 August 2020 02:06:02 PM