11 October 2011 12:54:59.639 PM MD_OPENMP FORTRAN77/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 0.100000E-03 The number of processors = 8 The 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. 0.00000 0.00000 40 498129. 0.518224E-01 0.173769E-10 80 498129. 0.215466 0.160946E-10 120 498129. 0.491077 0.125144E-10 160 498129. 0.878768 0.549125E-11 200 498128. 1.37870 -0.616198E-11 240 498128. 1.99108 -0.236153E-10 280 498127. 2.71617 -0.480384E-10 320 498126. 3.55426 -0.806487E-10 360 498125. 4.50571 -0.122561E-09 400 498124. 5.57090 -0.174962E-09 Elapsed time for main computation: 62.3643 seconds MD_OPENMP Normal end of execution. 11 October 2011 12:56:02.161 PM 11 October 2011 12:56:02.166 PM MD_OPENMP FORTRAN77/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 0.100000E-03 The number of processors = 8 The 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. 0.00000 0.00000 40 498129. 0.518224E-01 0.173797E-10 80 498129. 0.215466 0.160935E-10 120 498129. 0.491077 0.125183E-10 160 498129. 0.878768 0.548763E-11 200 498128. 1.37870 -0.616105E-11 240 498128. 1.99108 -0.236095E-10 280 498127. 2.71617 -0.480361E-10 320 498126. 3.55426 -0.806413E-10 360 498125. 4.50571 -0.122555E-09 400 498124. 5.57090 -0.174957E-09 Elapsed time for main computation: 36.4164 seconds MD_OPENMP Normal end of execution. 11 October 2011 12:56:38.675 PM 11 October 2011 12:56:38.681 PM MD_OPENMP FORTRAN77/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 0.100000E-03 The number of processors = 8 The 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. 0.00000 0.00000 40 498129. 0.518224E-01 0.173783E-10 80 498129. 0.215466 0.160933E-10 120 498129. 0.491077 0.125197E-10 160 498129. 0.878768 0.549066E-11 200 498128. 1.37870 -0.616128E-11 240 498128. 1.99108 -0.236082E-10 280 498127. 2.71617 -0.480342E-10 320 498126. 3.55426 -0.806421E-10 360 498125. 4.50571 -0.122555E-09 400 498124. 5.57090 -0.174955E-09 Elapsed time for main computation: 18.6290 seconds MD_OPENMP Normal end of execution. 11 October 2011 12:56:57.361 PM 11 October 2011 12:56:57.363 PM MD_OPENMP FORTRAN77/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 0.100000E-03 The number of processors = 8 The 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. 0.00000 0.00000 40 498129. 0.518224E-01 0.173779E-10 80 498129. 0.215466 0.160922E-10 120 498129. 0.491077 0.125191E-10 160 498129. 0.878768 0.549078E-11 200 498128. 1.37870 -0.616175E-11 240 498128. 1.99108 -0.236093E-10 280 498127. 2.71617 -0.480349E-10 320 498126. 3.55426 -0.806421E-10 360 498125. 4.50571 -0.122555E-09 400 498124. 5.57090 -0.174956E-09 Elapsed time for main computation: 13.3726 seconds MD_OPENMP Normal end of execution. 11 October 2011 12:57:10.770 PM