LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.3250000 3.3250000 3.3250000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.250000 33.250000 33.250000) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 36759.95272962 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58677.576 -58677.576 -58960 -58960 273.15 273.15 36759.953 36759.953 8206.3255 8206.3255 1000 -58386.574 -58386.574 -58679.689 -58679.689 283.48962 283.48962 37326.933 37326.933 -67.719512 -67.719512 Loop time of 53.8385 on 1 procs for 1000 steps with 8000 atoms Performance: 1.605 ns/day, 14.955 hours/ns, 18.574 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.421 | 53.421 | 53.421 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072826 | 0.072826 | 0.072826 | 0.0 | 0.14 Output | 6.4e-05 | 6.4e-05 | 6.4e-05 | 0.0 | 0.00 Modify | 0.30965 | 0.30965 | 0.30965 | 0.0 | 0.58 Other | | 0.03547 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976000.0 ave 976000 max 976000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976000 Ave neighs/atom = 122.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58386.574 -58386.574 -58679.689 -58679.689 283.48962 283.48962 37326.933 37326.933 -67.719512 -67.719512 2000 -58410.692 -58410.692 -58685.291 -58685.291 265.58223 265.58223 37311.767 37311.767 221.90878 221.90878 Loop time of 51.7867 on 1 procs for 1000 steps with 8000 atoms Performance: 1.668 ns/day, 14.385 hours/ns, 19.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.393 | 51.393 | 51.393 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065142 | 0.065142 | 0.065142 | 0.0 | 0.13 Output | 6.1e-05 | 6.1e-05 | 6.1e-05 | 0.0 | 0.00 Modify | 0.29358 | 0.29358 | 0.29358 | 0.0 | 0.57 Other | | 0.03451 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399.00 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923340.0 ave 923340 max 923340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923340 Ave neighs/atom = 115.41750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58410.692 -58410.692 -58685.291 -58685.291 265.58223 265.58223 37311.767 37311.767 221.90878 221.90878 3000 -58405.094 -58405.094 -58689.216 -58689.216 274.79195 274.79195 37307.765 37307.765 -319.34602 -319.34602 Loop time of 53.3451 on 1 procs for 1000 steps with 8000 atoms Performance: 1.620 ns/day, 14.818 hours/ns, 18.746 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.937 | 52.937 | 52.937 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066857 | 0.066857 | 0.066857 | 0.0 | 0.13 Output | 6.03e-05 | 6.03e-05 | 6.03e-05 | 0.0 | 0.00 Modify | 0.30603 | 0.30603 | 0.30603 | 0.0 | 0.57 Other | | 0.0349 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9444.00 ave 9444 max 9444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923014.0 ave 923014 max 923014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923014 Ave neighs/atom = 115.37675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58405.094 -58405.094 -58689.216 -58689.216 274.79195 274.79195 37307.765 37307.765 -319.34602 -319.34602 4000 -58399.778 -58399.778 -58684.166 -58684.166 275.04945 275.04945 37292.959 37292.959 2019.0835 2019.0835 Loop time of 50.7091 on 1 procs for 1000 steps with 8000 atoms Performance: 1.704 ns/day, 14.086 hours/ns, 19.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.32 | 50.32 | 50.32 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064653 | 0.064653 | 0.064653 | 0.0 | 0.13 Output | 5.02e-05 | 5.02e-05 | 5.02e-05 | 0.0 | 0.00 Modify | 0.29024 | 0.29024 | 0.29024 | 0.0 | 0.57 Other | | 0.03397 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9468.00 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924192.0 ave 924192 max 924192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924192 Ave neighs/atom = 115.52400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58399.778 -58399.778 -58684.166 -58684.166 275.04945 275.04945 37292.959 37292.959 2019.0835 2019.0835 5000 -58410.474 -58410.474 -58691.534 -58691.534 271.83129 271.83129 37287.964 37287.964 1894.9061 1894.9061 Loop time of 51.3647 on 1 procs for 1000 steps with 8000 atoms Performance: 1.682 ns/day, 14.268 hours/ns, 19.469 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.972 | 50.972 | 50.972 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065489 | 0.065489 | 0.065489 | 0.0 | 0.13 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.29274 | 0.29274 | 0.29274 | 0.0 | 0.57 Other | | 0.03428 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9482.00 ave 9482 max 9482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925348.0 ave 925348 max 925348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925348 Ave neighs/atom = 115.66850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.518855601006, Press = -1614.98024923152 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58410.474 -58410.474 -58691.534 -58691.534 271.83129 271.83129 37287.964 37287.964 1894.9061 1894.9061 6000 -58399.705 -58399.705 -58681.43 -58681.43 272.47401 272.47401 37323.916 37323.916 -745.47721 -745.47721 Loop time of 54.5795 on 1 procs for 1000 steps with 8000 atoms Performance: 1.583 ns/day, 15.161 hours/ns, 18.322 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.162 | 54.162 | 54.162 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069115 | 0.069115 | 0.069115 | 0.0 | 0.13 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.31162 | 0.31162 | 0.31162 | 0.0 | 0.57 Other | | 0.03633 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9461.00 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925226.0 ave 925226 max 925226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925226 Ave neighs/atom = 115.65325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.971174643746, Press = -124.675888087758 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58399.705 -58399.705 -58681.43 -58681.43 272.47401 272.47401 37323.916 37323.916 -745.47721 -745.47721 7000 -58406.515 -58406.515 -58688.564 -58688.564 272.78744 272.78744 37338.884 37338.884 -3557.238 -3557.238 Loop time of 52.8413 on 1 procs for 1000 steps with 8000 atoms Performance: 1.635 ns/day, 14.678 hours/ns, 18.925 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.439 | 52.439 | 52.439 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064891 | 0.064891 | 0.064891 | 0.0 | 0.12 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.30267 | 0.30267 | 0.30267 | 0.0 | 0.57 Other | | 0.03451 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396.00 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923788.0 ave 923788 max 923788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923788 Ave neighs/atom = 115.47350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895515244638, Press = -38.7765120108169 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58406.515 -58406.515 -58688.564 -58688.564 272.78744 272.78744 37338.884 37338.884 -3557.238 -3557.238 8000 -58405.487 -58405.487 -58686.039 -58686.039 271.33945 271.33945 37324.149 37324.149 -1526.1628 -1526.1628 Loop time of 50.0072 on 1 procs for 1000 steps with 8000 atoms Performance: 1.728 ns/day, 13.891 hours/ns, 19.997 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.616 | 49.616 | 49.616 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064233 | 0.064233 | 0.064233 | 0.0 | 0.13 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.29376 | 0.29376 | 0.29376 | 0.0 | 0.59 Other | | 0.03358 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399.00 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924084.0 ave 924084 max 924084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924084 Ave neighs/atom = 115.51050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.106142838591, Press = 1.65147523622492 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58405.487 -58405.487 -58686.039 -58686.039 271.33945 271.33945 37324.149 37324.149 -1526.1628 -1526.1628 9000 -58401.428 -58401.428 -58682.834 -58682.834 272.16474 272.16474 37301.713 37301.713 1583.0441 1583.0441 Loop time of 50.6072 on 1 procs for 1000 steps with 8000 atoms Performance: 1.707 ns/day, 14.058 hours/ns, 19.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.214 | 50.214 | 50.214 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064434 | 0.064434 | 0.064434 | 0.0 | 0.13 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.29564 | 0.29564 | 0.29564 | 0.0 | 0.58 Other | | 0.03354 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9463.00 ave 9463 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927128.0 ave 927128 max 927128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927128 Ave neighs/atom = 115.89100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.056573298203, Press = 5.41674858956501 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58442.298 -58442.298 -58706.982 -58706.982 255.99202 255.99202 37271.189 37271.189 75.056718 75.056718 10000 -58449.181 -58449.181 -58709.525 -58709.525 251.79456 251.79456 37274.184 37274.184 -22.108961 -22.108961 Loop time of 50.1874 on 1 procs for 1000 steps with 8000 atoms Performance: 1.722 ns/day, 13.941 hours/ns, 19.925 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.782 | 49.782 | 49.782 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078368 | 0.078368 | 0.078368 | 0.0 | 0.16 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.295 | 0.295 | 0.295 | 0.0 | 0.59 Other | | 0.0323 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9470.00 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926998.0 ave 926998 max 926998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926998 Ave neighs/atom = 115.87475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.057380578765, Press = -1.39585437381266 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58449.181 -58449.181 -58709.525 -58709.525 251.79456 251.79456 37274.184 37274.184 -22.108961 -22.108961 11000 -58440.74 -58440.74 -58703.807 -58703.807 254.429 254.429 37286.132 37286.132 -973.95597 -973.95597 Loop time of 75.3361 on 1 procs for 1000 steps with 8000 atoms Performance: 1.147 ns/day, 20.927 hours/ns, 13.274 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.822 | 74.822 | 74.822 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10359 | 0.10359 | 0.10359 | 0.0 | 0.14 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.37394 | 0.37394 | 0.37394 | 0.0 | 0.50 Other | | 0.03688 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9465.00 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927058.0 ave 927058 max 927058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927058 Ave neighs/atom = 115.88225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.042448989518, Press = -4.84811567129508 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58320.514 -58320.514 -58644.799 -58644.799 313.63664 313.63664 37388.541 37388.541 -195.72819 -195.72819 12000 -58319.103 -58319.103 -58646.505 -58646.505 316.651 316.651 37372.068 37372.068 668.80065 668.80065 Loop time of 64.157 on 1 procs for 1000 steps with 8000 atoms Performance: 1.347 ns/day, 17.821 hours/ns, 15.587 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.692 | 63.692 | 63.692 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.17 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.32078 | 0.32078 | 0.32078 | 0.0 | 0.50 Other | | 0.03595 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361.00 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918978.0 ave 918978 max 918978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918978 Ave neighs/atom = 114.87225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886597887894, Press = 10.0778445195995 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58319.103 -58319.103 -58646.505 -58646.505 316.651 316.651 37372.068 37372.068 668.80065 668.80065 13000 -58325.081 -58325.081 -58647.843 -58647.843 312.16278 312.16278 37395.644 37395.644 -1470.7457 -1470.7457 Loop time of 65.1469 on 1 procs for 1000 steps with 8000 atoms Performance: 1.326 ns/day, 18.096 hours/ns, 15.350 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.694 | 64.694 | 64.694 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07111 | 0.07111 | 0.07111 | 0.0 | 0.11 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.34592 | 0.34592 | 0.34592 | 0.0 | 0.53 Other | | 0.03631 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9386.00 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919942.0 ave 919942 max 919942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919942 Ave neighs/atom = 114.99275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.053329543264, Press = -2.61125290907213 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58325.081 -58325.081 -58647.843 -58647.843 312.16278 312.16278 37395.644 37395.644 -1470.7457 -1470.7457 14000 -58320.804 -58320.804 -58642.714 -58642.714 311.34007 311.34007 37341.712 37341.712 4048.0082 4048.0082 Loop time of 92.8902 on 1 procs for 1000 steps with 8000 atoms Performance: 0.930 ns/day, 25.803 hours/ns, 10.765 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.128 | 92.128 | 92.128 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13067 | 0.13067 | 0.13067 | 0.0 | 0.14 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.5753 | 0.5753 | 0.5753 | 0.0 | 0.62 Other | | 0.05615 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396.00 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918976.0 ave 918976 max 918976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918976 Ave neighs/atom = 114.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.201926984966, Press = 5.81694354964259 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58320.804 -58320.804 -58642.714 -58642.714 311.34007 311.34007 37341.712 37341.712 4048.0082 4048.0082 15000 -58319.534 -58319.534 -58640.894 -58640.894 310.80791 310.80791 37417.533 37417.533 -3443.7264 -3443.7264 Loop time of 113.713 on 1 procs for 1000 steps with 8000 atoms Performance: 0.760 ns/day, 31.587 hours/ns, 8.794 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.99 | 112.99 | 112.99 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 0.10 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.52618 | 0.52618 | 0.52618 | 0.0 | 0.46 Other | | 0.08345 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9457.00 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920594.0 ave 920594 max 920594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920594 Ave neighs/atom = 115.07425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184631284194, Press = 1.88147226812507 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58319.534 -58319.534 -58640.894 -58640.894 310.80791 310.80791 37417.533 37417.533 -3443.7264 -3443.7264 16000 -58326.62 -58326.62 -58645.789 -58645.789 308.68821 308.68821 37353.033 37353.033 3141.6414 3141.6414 Loop time of 112.507 on 1 procs for 1000 steps with 8000 atoms Performance: 0.768 ns/day, 31.252 hours/ns, 8.888 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.54 | 111.54 | 111.54 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085157 | 0.085157 | 0.085157 | 0.0 | 0.08 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.77202 | 0.77202 | 0.77202 | 0.0 | 0.69 Other | | 0.07651 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9475.00 ave 9475 max 9475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926560.0 ave 926560 max 926560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926560 Ave neighs/atom = 115.82000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875388962738, Press = -7.24450901023883 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58441.998 -58441.998 -58707.05 -58707.05 256.34828 256.34828 37288.615 37288.615 -1319.1801 -1319.1801 17000 -58452.039 -58452.039 -58710.783 -58710.783 250.24736 250.24736 37269.589 37269.589 -381.9287 -381.9287 Loop time of 108.809 on 1 procs for 1000 steps with 8000 atoms Performance: 0.794 ns/day, 30.225 hours/ns, 9.190 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108 | 108 | 108 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 0.10 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.6316 | 0.6316 | 0.6316 | 0.0 | 0.58 Other | | 0.07505 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9434.00 ave 9434 max 9434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926248.0 ave 926248 max 926248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926248 Ave neighs/atom = 115.78100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813298243917, Press = -5.47794447206056 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58452.039 -58452.039 -58710.783 -58710.783 250.24736 250.24736 37269.589 37269.589 -381.9287 -381.9287 18000 -58446.624 -58446.624 -58707.261 -58707.261 252.07764 252.07764 37270.786 37270.786 421.67402 421.67402 Loop time of 109.932 on 1 procs for 1000 steps with 8000 atoms Performance: 0.786 ns/day, 30.537 hours/ns, 9.097 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.06 | 109.06 | 109.06 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14591 | 0.14591 | 0.14591 | 0.0 | 0.13 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.63397 | 0.63397 | 0.63397 | 0.0 | 0.58 Other | | 0.09531 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390.00 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927486.0 ave 927486 max 927486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927486 Ave neighs/atom = 115.93575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.806659193278, Press = -4.11167771312182 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58446.624 -58446.624 -58707.261 -58707.261 252.07764 252.07764 37270.786 37270.786 421.67402 421.67402 19000 -58440.787 -58440.787 -58702.544 -58702.544 253.16217 253.16217 37262.432 37262.432 1780.1659 1780.1659 Loop time of 105.265 on 1 procs for 1000 steps with 8000 atoms Performance: 0.821 ns/day, 29.240 hours/ns, 9.500 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.49 | 104.49 | 104.49 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.10 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.63768 | 0.63768 | 0.63768 | 0.0 | 0.61 Other | | 0.0355 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9447.00 ave 9447 max 9447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926730.0 ave 926730 max 926730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926730 Ave neighs/atom = 115.84125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.783089284691, Press = -3.3859136188468 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58440.787 -58440.787 -58702.544 -58702.544 253.16217 253.16217 37262.432 37262.432 1780.1659 1780.1659 20000 -58444.225 -58444.225 -58707.358 -58707.358 254.49259 254.49259 37236.689 37236.689 3640.1213 3640.1213 Loop time of 114.052 on 1 procs for 1000 steps with 8000 atoms Performance: 0.758 ns/day, 31.681 hours/ns, 8.768 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.27 | 113.27 | 113.27 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.11 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.60415 | 0.60415 | 0.60415 | 0.0 | 0.53 Other | | 0.05535 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9494.00 ave 9494 max 9494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926476.0 ave 926476 max 926476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926476 Ave neighs/atom = 115.80950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.833393624045, Press = -1.01075178743028 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58444.225 -58444.225 -58707.358 -58707.358 254.49259 254.49259 37236.689 37236.689 3640.1213 3640.1213 21000 -58446.956 -58446.956 -58709.139 -58709.139 253.5738 37366.089 37366.089 1369.2001 1369.2001 Loop time of 108.725 on 1 procs for 1000 steps with 8000 atoms Performance: 0.795 ns/day, 30.201 hours/ns, 9.198 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.89 | 107.89 | 107.89 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067266 | 0.067266 | 0.067266 | 0.0 | 0.06 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.68546 | 0.68546 | 0.68546 | 0.0 | 0.63 Other | | 0.08054 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382.00 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919350.0 ave 919350 max 919350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919350 Ave neighs/atom = 114.91875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122207513854, Press = 5.84833732547383 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58322.604 -58322.604 -58645.565 -58645.565 312.35598 312.35598 37366.089 37366.089 1369.2001 1369.2001 22000 -58328.162 -58328.162 -58650.146 -58650.146 311.41078 311.41078 37379.021 37379.021 -266.0093 -266.0093 Loop time of 112.161 on 1 procs for 1000 steps with 8000 atoms Performance: 0.770 ns/day, 31.156 hours/ns, 8.916 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.3 | 111.3 | 111.3 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21679 | 0.21679 | 0.21679 | 0.0 | 0.19 Output | 0.0001508 | 0.0001508 | 0.0001508 | 0.0 | 0.00 Modify | 0.55113 | 0.55113 | 0.55113 | 0.0 | 0.49 Other | | 0.09614 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412.00 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919974.0 ave 919974 max 919974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919974 Ave neighs/atom = 114.99675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.169812979629, Press = 2.19063383270432 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58328.162 -58328.162 -58650.146 -58650.146 311.41078 311.41078 37379.021 37379.021 -266.0093 -266.0093 23000 -58323.345 -58323.345 -58649.472 -58649.472 315.41788 315.41788 37364.703 37364.703 1395.728 1395.728 Loop time of 110.449 on 1 procs for 1000 steps with 8000 atoms Performance: 0.782 ns/day, 30.680 hours/ns, 9.054 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.62 | 109.62 | 109.62 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06566 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.10 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.60549 | 0.60549 | 0.60549 | 0.0 | 0.54 Other | | 0.07541 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9395.00 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916520.0 ave 916520 max 916520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916520 Ave neighs/atom = 114.56500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442891395354, Press = -5.38921416663954 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58287.896 -58287.896 -58626.653 -58626.653 327.63315 327.63315 37443.247 37443.247 -3264.3532 -3264.3532 24000 -58277.787 -58277.787 -58623.978 -58623.978 334.8228 334.8228 37390.691 37390.691 2204.3959 2204.3959 Loop time of 88.2833 on 1 procs for 1000 steps with 8000 atoms Performance: 0.979 ns/day, 24.523 hours/ns, 11.327 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.575 | 87.575 | 87.575 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13013 | 0.13013 | 0.13013 | 0.0 | 0.15 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.54341 | 0.54341 | 0.54341 | 0.0 | 0.62 Other | | 0.03492 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360.00 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916442.0 ave 916442 max 916442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916442 Ave neighs/atom = 114.55525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428857068332, Press = -5.37232476722609 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58277.787 -58277.787 -58623.978 -58623.978 334.8228 334.8228 37390.691 37390.691 2204.3959 2204.3959 25000 -58284.649 -58284.649 -58629.768 -58629.768 333.78558 333.78558 37394.613 37394.613 1566.5583 1566.5583 Loop time of 86.3439 on 1 procs for 1000 steps with 8000 atoms Performance: 1.001 ns/day, 23.984 hours/ns, 11.582 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.608 | 85.608 | 85.608 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084958 | 0.084958 | 0.084958 | 0.0 | 0.10 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.55612 | 0.55612 | 0.55612 | 0.0 | 0.64 Other | | 0.09455 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358.00 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917850.0 ave 917850 max 917850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917850 Ave neighs/atom = 114.73125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420712546699, Press = -0.0779692117650523 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58284.649 -58284.649 -58629.768 -58629.768 333.78558 333.78558 37394.613 37394.613 1566.5583 1566.5583 26000 -58280.306 -58280.306 -58624.7 -58624.7 333.08565 333.08565 37416.127 37416.127 -275.72009 -275.72009 Loop time of 90.7098 on 1 procs for 1000 steps with 8000 atoms Performance: 0.952 ns/day, 25.197 hours/ns, 11.024 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.068 | 90.068 | 90.068 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085893 | 0.085893 | 0.085893 | 0.0 | 0.09 Output | 6.77e-05 | 6.77e-05 | 6.77e-05 | 0.0 | 0.00 Modify | 0.50118 | 0.50118 | 0.50118 | 0.0 | 0.55 Other | | 0.05482 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393.00 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918088.0 ave 918088 max 918088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918088 Ave neighs/atom = 114.76100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4915694788, Press = -1.15072760204961 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58280.306 -58280.306 -58624.7 -58624.7 333.08565 333.08565 37416.127 37416.127 -275.72009 -275.72009 27000 -58279.293 -58279.293 -58623.742 -58623.742 333.13854 333.13854 37420.774 37420.774 -766.65142 -766.65142 Loop time of 94.9255 on 1 procs for 1000 steps with 8000 atoms Performance: 0.910 ns/day, 26.368 hours/ns, 10.535 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.2 | 94.2 | 94.2 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065129 | 0.065129 | 0.065129 | 0.0 | 0.07 Output | 5.11e-05 | 5.11e-05 | 5.11e-05 | 0.0 | 0.00 Modify | 0.57541 | 0.57541 | 0.57541 | 0.0 | 0.61 Other | | 0.08512 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371.00 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917556.0 ave 917556 max 917556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917556 Ave neighs/atom = 114.69450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.487941528189, Press = -0.995478426421496 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58279.293 -58279.293 -58623.742 -58623.742 333.13854 333.13854 37420.774 37420.774 -766.65142 -766.65142 28000 -58281.823 -58281.823 -58622.862 -58622.862 329.84108 329.84108 37434.11 37434.11 -1606.9942 -1606.9942 Loop time of 89.9555 on 1 procs for 1000 steps with 8000 atoms Performance: 0.960 ns/day, 24.988 hours/ns, 11.117 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.26 | 89.26 | 89.26 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10466 | 0.10466 | 0.10466 | 0.0 | 0.12 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.53555 | 0.53555 | 0.53555 | 0.0 | 0.60 Other | | 0.05509 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9334.00 ave 9334 max 9334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917072.0 ave 917072 max 917072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917072 Ave neighs/atom = 114.63400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.53174911394, Press = -3.45121190966365 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58281.823 -58281.823 -58622.862 -58622.862 329.84108 329.84108 37434.11 37434.11 -1606.9942 -1606.9942 29000 -58282.881 -58282.881 -58631.037 -58631.037 336.72379 336.72379 37378.065 37378.065 3189.2782 3189.2782 Loop time of 91.1995 on 1 procs for 1000 steps with 8000 atoms Performance: 0.947 ns/day, 25.333 hours/ns, 10.965 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.511 | 90.511 | 90.511 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086304 | 0.086304 | 0.086304 | 0.0 | 0.09 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.52718 | 0.52718 | 0.52718 | 0.0 | 0.58 Other | | 0.07515 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381.00 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916348.0 ave 916348 max 916348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916348 Ave neighs/atom = 114.54350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.503427691891, Press = -3.77717984810415 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58282.881 -58282.881 -58631.037 -58631.037 336.72379 336.72379 37378.065 37378.065 3189.2782 3189.2782 30000 -58277.338 -58277.338 -58624.743 -58624.743 335.99764 335.99764 37397.46 37397.46 1672.9672 1672.9672 Loop time of 88.6173 on 1 procs for 1000 steps with 8000 atoms Performance: 0.975 ns/day, 24.616 hours/ns, 11.284 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.033 | 88.033 | 88.033 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14516 | 0.14516 | 0.14516 | 0.0 | 0.16 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.40368 | 0.40368 | 0.40368 | 0.0 | 0.46 Other | | 0.03508 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9442.00 ave 9442 max 9442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918786.0 ave 918786 max 918786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918786 Ave neighs/atom = 114.84825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.552771798196, Press = 2.28554395463668 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58277.338 -58277.338 -58624.743 -58624.743 335.99764 335.99764 37397.46 37397.46 1672.9672 1672.9672 31000 -58278.763 -58278.763 -58627.295 -58627.295 337.0872 337.0872 37431.923 37431.923 -1266.4225 -1266.4225 Loop time of 83.1161 on 1 procs for 1000 steps with 8000 atoms Performance: 1.040 ns/day, 23.088 hours/ns, 12.031 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.501 | 82.501 | 82.501 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.13 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.43283 | 0.43283 | 0.43283 | 0.0 | 0.52 Other | | 0.07529 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9386.00 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917766.0 ave 917766 max 917766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917766 Ave neighs/atom = 114.72075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.53339600373, Press = -0.174517332134058 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58278.763 -58278.763 -58627.295 -58627.295 337.0872 337.0872 37431.923 37431.923 -1266.4225 -1266.4225 32000 -58286.609 -58286.609 -58631.663 -58631.663 333.72362 333.72362 37421.871 37421.871 -1395.2312 -1395.2312 Loop time of 81.8186 on 1 procs for 1000 steps with 8000 atoms Performance: 1.056 ns/day, 22.727 hours/ns, 12.222 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.316 | 81.316 | 81.316 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064725 | 0.064725 | 0.064725 | 0.0 | 0.08 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.40333 | 0.40333 | 0.40333 | 0.0 | 0.49 Other | | 0.0348 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9441.00 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916370.0 ave 916370 max 916370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916370 Ave neighs/atom = 114.54625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.519543080406, Press = -3.01931884576147 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58286.609 -58286.609 -58631.663 -58631.663 333.72362 333.72362 37421.871 37421.871 -1395.2312 -1395.2312 33000 -58280.503 -58280.503 -58625.915 -58625.915 334.06978 334.06978 37397.894 37397.894 1666.1232 1666.1232 Loop time of 82.1743 on 1 procs for 1000 steps with 8000 atoms Performance: 1.051 ns/day, 22.826 hours/ns, 12.169 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.558 | 81.558 | 81.558 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12475 | 0.12475 | 0.12475 | 0.0 | 0.15 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.45644 | 0.45644 | 0.45644 | 0.0 | 0.56 Other | | 0.03504 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392.00 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917356.0 ave 917356 max 917356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917356 Ave neighs/atom = 114.66950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.464746842027, Press = -1.87291440134056 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58280.503 -58280.503 -58625.915 -58625.915 334.06978 334.06978 37397.894 37397.894 1666.1232 1666.1232 34000 -58289.441 -58289.441 -58627.58 -58627.58 327.03573 327.03573 37403.481 37403.481 609.6095 609.6095 Loop time of 80.1384 on 1 procs for 1000 steps with 8000 atoms Performance: 1.078 ns/day, 22.261 hours/ns, 12.478 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.625 | 79.625 | 79.625 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10449 | 0.10449 | 0.10449 | 0.0 | 0.13 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.37423 | 0.37423 | 0.37423 | 0.0 | 0.47 Other | | 0.03495 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409.00 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917758.0 ave 917758 max 917758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917758 Ave neighs/atom = 114.71975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401794909597, Press = 0.863914676811685 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58289.441 -58289.441 -58627.58 -58627.58 327.03573 327.03573 37403.481 37403.481 609.6095 609.6095 35000 -58287.308 -58287.308 -58630.638 -58630.638 332.05553 332.05553 37405.226 37405.226 769.14168 769.14168 Loop time of 77.7792 on 1 procs for 1000 steps with 8000 atoms Performance: 1.111 ns/day, 21.605 hours/ns, 12.857 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.213 | 77.213 | 77.213 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085923 | 0.085923 | 0.085923 | 0.0 | 0.11 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.44478 | 0.44478 | 0.44478 | 0.0 | 0.57 Other | | 0.03491 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9425.00 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917550.0 ave 917550 max 917550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917550 Ave neighs/atom = 114.69375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.392769140918, Press = -0.680797434291894 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58287.308 -58287.308 -58630.638 -58630.638 332.05553 332.05553 37405.226 37405.226 769.14168 769.14168 36000 -58278.049 -58278.049 -58620.832 -58620.832 331.52687 331.52687 37423.107 37423.107 -136.15335 -136.15335 Loop time of 76.5742 on 1 procs for 1000 steps with 8000 atoms Performance: 1.128 ns/day, 21.271 hours/ns, 13.059 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.054 | 76.054 | 76.054 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064514 | 0.064514 | 0.064514 | 0.0 | 0.08 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.42099 | 0.42099 | 0.42099 | 0.0 | 0.55 Other | | 0.03445 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401.00 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917500.0 ave 917500 max 917500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917500 Ave neighs/atom = 114.68750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.423265252644, Press = -1.00720365448705 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58278.049 -58278.049 -58620.832 -58620.832 331.52687 331.52687 37423.107 37423.107 -136.15335 -136.15335 37000 -58285.302 -58285.302 -58630.086 -58630.086 333.46269 333.46269 37413.02 37413.02 -126.36449 -126.36449 Loop time of 78.213 on 1 procs for 1000 steps with 8000 atoms Performance: 1.105 ns/day, 21.726 hours/ns, 12.786 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.63 | 77.63 | 77.63 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12433 | 0.12433 | 0.12433 | 0.0 | 0.16 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.39373 | 0.39373 | 0.39373 | 0.0 | 0.50 Other | | 0.06479 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403.00 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916946.0 ave 916946 max 916946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916946 Ave neighs/atom = 114.61825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439748324381, Press = -1.91124576764373 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58285.302 -58285.302 -58630.086 -58630.086 333.46269 333.46269 37413.02 37413.02 -126.36449 -126.36449 38000 -58281.31 -58281.31 -58625.418 -58625.418 332.80809 332.80809 37400.347 37400.347 1311.3448 1311.3448 Loop time of 74.1289 on 1 procs for 1000 steps with 8000 atoms Performance: 1.166 ns/day, 20.591 hours/ns, 13.490 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.691 | 73.691 | 73.691 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06502 | 0.06502 | 0.06502 | 0.0 | 0.09 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.33814 | 0.33814 | 0.33814 | 0.0 | 0.46 Other | | 0.03471 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413.00 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917352.0 ave 917352 max 917352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917352 Ave neighs/atom = 114.66900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.441154760964, Press = -0.637213735712683 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58281.31 -58281.31 -58625.418 -58625.418 332.80809 332.80809 37400.347 37400.347 1311.3448 1311.3448 39000 -58286.266 -58286.266 -58629.318 -58629.318 331.78696 331.78696 37420.66 37420.66 -1026.5552 -1026.5552 Loop time of 78.501 on 1 procs for 1000 steps with 8000 atoms Performance: 1.101 ns/day, 21.806 hours/ns, 12.739 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.768 | 77.768 | 77.768 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10586 | 0.10586 | 0.10586 | 0.0 | 0.13 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.59236 | 0.59236 | 0.59236 | 0.0 | 0.75 Other | | 0.03491 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421.00 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917728.0 ave 917728 max 917728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917728 Ave neighs/atom = 114.71600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.379071345805, Press = 0.77140103503354 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58286.266 -58286.266 -58629.318 -58629.318 331.78696 331.78696 37420.66 37420.66 -1026.5552 -1026.5552 40000 -58284.233 -58284.233 -58627.137 -58627.137 331.64326 331.64326 37429.25 37429.25 -1931.6616 -1931.6616 Loop time of 77.7205 on 1 procs for 1000 steps with 8000 atoms Performance: 1.112 ns/day, 21.589 hours/ns, 12.867 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.163 | 77.163 | 77.163 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086376 | 0.086376 | 0.086376 | 0.0 | 0.11 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.42595 | 0.42595 | 0.42595 | 0.0 | 0.55 Other | | 0.04484 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368.00 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917186.0 ave 917186 max 917186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917186 Ave neighs/atom = 114.64825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.357555228268, Press = -2.28652909460926 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58284.233 -58284.233 -58627.137 -58627.137 331.64326 331.64326 37429.25 37429.25 -1931.6616 -1931.6616 41000 -58281.818 -58281.818 -58625.1 -58625.1 332.00955 332.00955 37393.07 37393.07 2099.8313 2099.8313 Loop time of 78.4642 on 1 procs for 1000 steps with 8000 atoms Performance: 1.101 ns/day, 21.796 hours/ns, 12.745 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.898 | 77.898 | 77.898 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10485 | 0.10485 | 0.10485 | 0.0 | 0.13 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.40635 | 0.40635 | 0.40635 | 0.0 | 0.52 Other | | 0.05468 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400.00 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917182.0 ave 917182 max 917182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917182 Ave neighs/atom = 114.64775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.320551165601, Press = -3.07516872996298 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58281.818 -58281.818 -58625.1 -58625.1 332.00955 332.00955 37393.07 37393.07 2099.8313 2099.8313 42000 -58284.03 -58284.03 -58627.923 -58627.923 332.6009 332.6009 37387.267 37387.267 2034.8369 2034.8369 Loop time of 77.8515 on 1 procs for 1000 steps with 8000 atoms Performance: 1.110 ns/day, 21.625 hours/ns, 12.845 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.219 | 77.219 | 77.219 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12503 | 0.12503 | 0.12503 | 0.0 | 0.16 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.47284 | 0.47284 | 0.47284 | 0.0 | 0.61 Other | | 0.03465 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351.00 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918078.0 ave 918078 max 918078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918078 Ave neighs/atom = 114.75975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.313399835057, Press = 2.01995830207072 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58284.03 -58284.03 -58627.923 -58627.923 332.6009 332.6009 37387.267 37387.267 2034.8369 2034.8369 43000 -58281.149 -58281.149 -58628.09 -58628.09 335.54805 335.54805 37444.334 37444.334 -3331.1302 -3331.1302 Loop time of 77.6463 on 1 procs for 1000 steps with 8000 atoms Performance: 1.113 ns/day, 21.568 hours/ns, 12.879 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.032 | 77.032 | 77.032 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17486 | 0.17486 | 0.17486 | 0.0 | 0.23 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.3848 | 0.3848 | 0.3848 | 0.0 | 0.50 Other | | 0.0548 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409.00 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918474.0 ave 918474 max 918474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918474 Ave neighs/atom = 114.80925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.282419335271, Press = -0.30774547966404 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58281.149 -58281.149 -58628.09 -58628.09 335.54805 335.54805 37444.334 37444.334 -3331.1302 -3331.1302 44000 -58281.109 -58281.109 -58624.501 -58624.501 332.1158 332.1158 37413.913 37413.913 -248.09229 -248.09229 Loop time of 79.1662 on 1 procs for 1000 steps with 8000 atoms Performance: 1.091 ns/day, 21.991 hours/ns, 12.632 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.586 | 78.586 | 78.586 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077581 | 0.077581 | 0.077581 | 0.0 | 0.10 Output | 7.64e-05 | 7.64e-05 | 7.64e-05 | 0.0 | 0.00 Modify | 0.42839 | 0.42839 | 0.42839 | 0.0 | 0.54 Other | | 0.07441 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9420.00 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916888.0 ave 916888 max 916888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916888 Ave neighs/atom = 114.61100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.276661536766, Press = -2.38894441591022 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58281.109 -58281.109 -58624.501 -58624.501 332.1158 332.1158 37413.913 37413.913 -248.09229 -248.09229 45000 -58282.773 -58282.773 -58631.277 -58631.277 337.06031 337.06031 37392.622 37392.622 1309.7095 1309.7095 Loop time of 77.2913 on 1 procs for 1000 steps with 8000 atoms Performance: 1.118 ns/day, 21.470 hours/ns, 12.938 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.727 | 76.727 | 76.727 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084825 | 0.084825 | 0.084825 | 0.0 | 0.11 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.42415 | 0.42415 | 0.42415 | 0.0 | 0.55 Other | | 0.05479 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383.00 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917628.0 ave 917628 max 917628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917628 Ave neighs/atom = 114.70350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.268045327084, Press = -0.754299274074326 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58282.773 -58282.773 -58631.277 -58631.277 337.06031 337.06031 37392.622 37392.622 1309.7095 1309.7095 46000 -58285.952 -58285.952 -58636.033 -58636.033 338.58498 338.58498 37412.042 37412.042 -975.7828 -975.7828 Loop time of 75.7905 on 1 procs for 1000 steps with 8000 atoms Performance: 1.140 ns/day, 21.053 hours/ns, 13.194 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.203 | 75.203 | 75.203 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12732 | 0.12732 | 0.12732 | 0.0 | 0.17 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.42508 | 0.42508 | 0.42508 | 0.0 | 0.56 Other | | 0.03534 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9385.00 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918530.0 ave 918530 max 918530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918530 Ave neighs/atom = 114.81625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.267217845816, Press = 3.97915838827224 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58285.952 -58285.952 -58636.033 -58636.033 338.58498 338.58498 37412.042 37412.042 -975.7828 -975.7828 47000 -58281.533 -58281.533 -58628.198 -58628.198 335.2824 335.2824 37454.268 37454.268 -4062.3812 -4062.3812 Loop time of 80.2631 on 1 procs for 1000 steps with 8000 atoms Performance: 1.076 ns/day, 22.295 hours/ns, 12.459 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.691 | 79.691 | 79.691 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.105 | 0.105 | 0.105 | 0.0 | 0.13 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.41245 | 0.41245 | 0.41245 | 0.0 | 0.51 Other | | 0.05503 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398.00 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917884.0 ave 917884 max 917884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917884 Ave neighs/atom = 114.73550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.224434859889, Press = -1.39404929996379 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58281.533 -58281.533 -58628.198 -58628.198 335.2824 335.2824 37454.268 37454.268 -4062.3812 -4062.3812 48000 -58288.077 -58288.077 -58631.828 -58631.828 332.46371 332.46371 37394.778 37394.778 902.87275 902.87275 Loop time of 77.0767 on 1 procs for 1000 steps with 8000 atoms Performance: 1.121 ns/day, 21.410 hours/ns, 12.974 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.481 | 76.481 | 76.481 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064155 | 0.064155 | 0.064155 | 0.0 | 0.08 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.47664 | 0.47664 | 0.47664 | 0.0 | 0.62 Other | | 0.05508 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9429.00 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916326.0 ave 916326 max 916326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916326 Ave neighs/atom = 114.54075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.220279151933, Press = -1.59757131249797 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58288.077 -58288.077 -58631.828 -58631.828 332.46371 332.46371 37394.778 37394.778 902.87275 902.87275 49000 -58277.194 -58277.194 -58627.045 -58627.045 338.36338 338.36338 37408.945 37408.945 926.76824 926.76824 Loop time of 76.0835 on 1 procs for 1000 steps with 8000 atoms Performance: 1.136 ns/day, 21.134 hours/ns, 13.143 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.476 | 75.476 | 75.476 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086427 | 0.086427 | 0.086427 | 0.0 | 0.11 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.48538 | 0.48538 | 0.48538 | 0.0 | 0.64 Other | | 0.03521 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9428.00 ave 9428 max 9428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918062.0 ave 918062 max 918062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918062 Ave neighs/atom = 114.75775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.2041110983, Press = 0.25525328328607 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58277.194 -58277.194 -58627.045 -58627.045 338.36338 338.36338 37408.945 37408.945 926.76824 926.76824 50000 -58284.795 -58284.795 -58625.935 -58625.935 329.93803 329.93803 37422.693 37422.693 -903.83499 -903.83499 Loop time of 75.5111 on 1 procs for 1000 steps with 8000 atoms Performance: 1.144 ns/day, 20.975 hours/ns, 13.243 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.97 | 74.97 | 74.97 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087049 | 0.087049 | 0.087049 | 0.0 | 0.12 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.41856 | 0.41856 | 0.41856 | 0.0 | 0.55 Other | | 0.03521 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9405.00 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917116.0 ave 917116 max 917116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917116 Ave neighs/atom = 114.63950 Neighbor list builds = 0 Dangerous builds = 0 37412.2035853674 LAMMPS calculation completed