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 = 2.8809780 2.8809780 2.8809780 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809780 28.809780 28.809780) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 23912.2170404509 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8134.5883 -8134.5883 -8200 -8200 253.15 253.15 23912.217 23912.217 2921.8042 2921.8042 1000 -8067.3727 -8067.3727 -8132.8821 -8132.8821 253.52832 253.52832 24084.253 24084.253 3378.7616 3378.7616 Loop time of 37.5611 on 1 procs for 1000 steps with 2000 atoms Performance: 2.300 ns/day, 10.434 hours/ns, 26.623 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.423 | 37.423 | 37.423 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025581 | 0.025581 | 0.025581 | 0.0 | 0.07 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.10179 | 0.10179 | 0.10179 | 0.0 | 0.27 Other | | 0.0103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8067.3727 -8067.3727 -8132.8821 -8132.8821 253.52832 253.52832 24084.253 24084.253 3378.7616 3378.7616 2000 -8066.2642 -8066.2642 -8132.8578 -8132.8578 257.72427 257.72427 24108.423 24108.423 1400.3185 1400.3185 Loop time of 39.7531 on 1 procs for 1000 steps with 2000 atoms Performance: 2.173 ns/day, 11.043 hours/ns, 25.155 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.593 | 39.593 | 39.593 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025615 | 0.025615 | 0.025615 | 0.0 | 0.06 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.12343 | 0.12343 | 0.12343 | 0.0 | 0.31 Other | | 0.01081 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 mn Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208358.0 ave 208358 max 208358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208358 Ave neighs/atom = 104.17900 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8055.5508 -8055.5508 -8128.5099 -8128.5099 282.35912 282.35912 24168.113 24168.113 -1972.6606 -1972.6606 3000 -8058.5909 -8058.5909 -8127.0696 -8127.0696 265.01953 265.01953 24141.842 24141.842 -207.20114 -207.20114 Loop time of 38.0984 on 1 procs for 1000 steps with 2000 atoms Performance: 2.268 ns/day, 10.583 hours/ns, 26.248 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.939 | 37.939 | 37.939 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045847 | 0.045847 | 0.045847 | 0.0 | 0.12 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.10259 | 0.10259 | 0.10259 | 0.0 | 0.27 Other | | 0.01102 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 207846.0 ave 207846 max 207846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207846 Ave neighs/atom = 103.92300 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8058.5909 -8058.5909 -8127.0696 -8127.0696 265.01953 265.01953 24141.842 24141.842 -207.20114 -207.20114 4000 -8054.5981 -8054.5981 -8129.171 -8129.171 288.60501 288.60501 24142.513 24142.513 -171.54564 -171.54564 Loop time of 38.376 on 1 procs for 1000 steps with 2000 atoms Performance: 2.251 ns/day, 10.660 hours/ns, 26.058 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.255 | 38.255 | 38.255 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027359 | 0.027359 | 0.027359 | 0.0 | 0.07 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.083235 | 0.083235 | 0.083235 | 0.0 | 0.22 Other | | 0.0106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 208190.0 ave 208190 max 208190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208190 Ave neighs/atom = 104.09500 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8054.5981 -8054.5981 -8129.171 -8129.171 288.60501 288.60501 24142.513 24142.513 -171.54564 -171.54564 5000 -8058.9856 -8058.9856 -8126.6419 -8126.6419 261.83701 261.83701 24144.825 24144.825 -111.28162 -111.28162 Loop time of 38.8426 on 1 procs for 1000 steps with 2000 atoms Performance: 2.224 ns/day, 10.790 hours/ns, 25.745 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.684 | 38.684 | 38.684 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04516 | 0.04516 | 0.04516 | 0.0 | 0.12 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.10243 | 0.10243 | 0.10243 | 0.0 | 0.26 Other | | 0.011 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 208290.0 ave 208290 max 208290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208290 Ave neighs/atom = 104.14500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 268.612558384968, Press = 125.672086351257 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8058.9856 -8058.9856 -8126.6419 -8126.6419 261.83701 261.83701 24144.825 24144.825 -111.28162 -111.28162 6000 -8055.998 -8055.998 -8125.8136 -8125.8136 270.19337 270.19337 24125.977 24125.977 1526.0075 1526.0075 Loop time of 36.9622 on 1 procs for 1000 steps with 2000 atoms Performance: 2.338 ns/day, 10.267 hours/ns, 27.055 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.825 | 36.825 | 36.825 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024984 | 0.024984 | 0.024984 | 0.0 | 0.07 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.085654 | 0.085654 | 0.085654 | 0.0 | 0.23 Other | | 0.02672 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 208070.0 ave 208070 max 208070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208070 Ave neighs/atom = 104.03500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.272811484999, Press = 50.0667294279345 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8055.998 -8055.998 -8125.8136 -8125.8136 270.19337 270.19337 24125.977 24125.977 1526.0075 1526.0075 7000 -8056.6869 -8056.6869 -8127.4343 -8127.4343 273.79969 273.79969 24115.774 24115.774 2131.0414 2131.0414 Loop time of 40.093 on 1 procs for 1000 steps with 2000 atoms Performance: 2.155 ns/day, 11.137 hours/ns, 24.942 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.899 | 39.899 | 39.899 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037648 | 0.037648 | 0.037648 | 0.0 | 0.09 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.12591 | 0.12591 | 0.12591 | 0.0 | 0.31 Other | | 0.03064 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 208304.0 ave 208304 max 208304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208304 Ave neighs/atom = 104.15200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.399483575003, Press = -16.8493929349235 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8056.6869 -8056.6869 -8127.4343 -8127.4343 273.79969 273.79969 24115.774 24115.774 2131.0414 2131.0414 8000 -8058.5811 -8058.5811 -8127.0843 -8127.0843 265.11455 265.11455 24166.632 24166.632 -1928.935 -1928.935 Loop time of 37.1994 on 1 procs for 1000 steps with 2000 atoms Performance: 2.323 ns/day, 10.333 hours/ns, 26.882 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.018 | 37.018 | 37.018 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065076 | 0.065076 | 0.065076 | 0.0 | 0.17 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.1054 | 0.1054 | 0.1054 | 0.0 | 0.28 Other | | 0.01062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 208570.0 ave 208570 max 208570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208570 Ave neighs/atom = 104.28500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.67244183743, Press = -15.2893122277716 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8058.5811 -8058.5811 -8127.0843 -8127.0843 265.11455 265.11455 24166.632 24166.632 -1928.935 -1928.935 9000 -8056.7227 -8056.7227 -8127.1264 -8127.1264 272.46958 272.46958 24160.427 24160.427 -1231.4783 -1231.4783 Loop time of 36.3596 on 1 procs for 1000 steps with 2000 atoms Performance: 2.376 ns/day, 10.100 hours/ns, 27.503 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.211 | 36.211 | 36.211 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024721 | 0.024721 | 0.024721 | 0.0 | 0.07 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.11325 | 0.11325 | 0.11325 | 0.0 | 0.31 Other | | 0.01052 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 207668.0 ave 207668 max 207668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207668 Ave neighs/atom = 103.83400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.932649482423, Press = 6.56028237735682 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8056.7227 -8056.7227 -8127.1264 -8127.1264 272.46958 272.46958 24160.427 24160.427 -1231.4783 -1231.4783 10000 -8058.2238 -8058.2238 -8126.9344 -8126.9344 265.91713 265.91713 24129.399 24129.399 978.70216 978.70216 Loop time of 37.3675 on 1 procs for 1000 steps with 2000 atoms Performance: 2.312 ns/day, 10.380 hours/ns, 26.761 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.206 | 37.206 | 37.206 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025345 | 0.025345 | 0.025345 | 0.0 | 0.07 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.34 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 207866.0 ave 207866 max 207866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207866 Ave neighs/atom = 103.93300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.156823423877, Press = 6.91054855763786 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8058.2238 -8058.2238 -8126.9344 -8126.9344 265.91713 265.91713 24129.399 24129.399 978.70216 978.70216 11000 -8054.0016 -8054.0016 -8127.6734 -8127.6734 285.11738 285.11738 24138.489 24138.489 366.66725 366.66725 Loop time of 38.2927 on 1 procs for 1000 steps with 2000 atoms Performance: 2.256 ns/day, 10.637 hours/ns, 26.115 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.168 | 38.168 | 38.168 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025136 | 0.025136 | 0.025136 | 0.0 | 0.07 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.089376 | 0.089376 | 0.089376 | 0.0 | 0.23 Other | | 0.01065 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 208464.0 ave 208464 max 208464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208464 Ave neighs/atom = 104.23200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.475354699265, Press = -1.34414499378267 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8054.0016 -8054.0016 -8127.6734 -8127.6734 285.11738 285.11738 24138.489 24138.489 366.66725 366.66725 12000 -8061.9827 -8061.9827 -8129.7447 -8129.7447 262.24597 262.24597 24149.338 24149.338 -1105.2482 -1105.2482 Loop time of 37.1106 on 1 procs for 1000 steps with 2000 atoms Performance: 2.328 ns/day, 10.309 hours/ns, 26.946 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.989 | 36.989 | 36.989 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024888 | 0.024888 | 0.024888 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.085798 | 0.085798 | 0.085798 | 0.0 | 0.23 Other | | 0.01062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 208304.0 ave 208304 max 208304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208304 Ave neighs/atom = 104.15200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.376128982165, Press = -3.53666693166452 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8061.9827 -8061.9827 -8129.7447 -8129.7447 262.24597 262.24597 24149.338 24149.338 -1105.2482 -1105.2482 13000 -8056.762 -8056.762 -8129.1609 -8129.1609 280.19132 280.19132 24171.559 24171.559 -2485.931 -2485.931 Loop time of 36.1811 on 1 procs for 1000 steps with 2000 atoms Performance: 2.388 ns/day, 10.050 hours/ns, 27.639 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.026 | 36.026 | 36.026 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04492 | 0.04492 | 0.04492 | 0.0 | 0.12 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.099301 | 0.099301 | 0.099301 | 0.0 | 0.27 Other | | 0.01061 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 208062.0 ave 208062 max 208062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208062 Ave neighs/atom = 104.03100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.321413254253, Press = 4.54596191574626 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8056.762 -8056.762 -8129.1609 -8129.1609 280.19132 280.19132 24171.559 24171.559 -2485.931 -2485.931 14000 -8056.9985 -8056.9985 -8127.7101 -8127.7101 273.66113 273.66113 24116.555 24116.555 2046.3121 2046.3121 Loop time of 37.4897 on 1 procs for 1000 steps with 2000 atoms Performance: 2.305 ns/day, 10.414 hours/ns, 26.674 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.365 | 37.365 | 37.365 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024841 | 0.024841 | 0.024841 | 0.0 | 0.07 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.089069 | 0.089069 | 0.089069 | 0.0 | 0.24 Other | | 0.01055 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 207646.0 ave 207646 max 207646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207646 Ave neighs/atom = 103.82300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.381208493347, Press = 5.548751083852 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8056.9985 -8056.9985 -8127.7101 -8127.7101 273.66113 273.66113 24116.555 24116.555 2046.3121 2046.3121 15000 -8058.1351 -8058.1351 -8129.3462 -8129.3462 275.59441 275.59441 24112.808 24112.808 1981.5879 1981.5879 Loop time of 38.3029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.256 ns/day, 10.640 hours/ns, 26.108 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.143 | 38.143 | 38.143 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044832 | 0.044832 | 0.044832 | 0.0 | 0.12 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.10479 | 0.10479 | 0.10479 | 0.0 | 0.27 Other | | 0.0105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 208632.0 ave 208632 max 208632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208632 Ave neighs/atom = 104.31600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.548594360475, Press = -2.10741742666728 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8058.1351 -8058.1351 -8129.3462 -8129.3462 275.59441 275.59441 24112.808 24112.808 1981.5879 1981.5879 16000 -8054.4558 -8054.4558 -8127.1251 -8127.1251 281.23766 281.23766 24160.39 24160.39 -1478.6061 -1478.6061 Loop time of 37.8743 on 1 procs for 1000 steps with 2000 atoms Performance: 2.281 ns/day, 10.521 hours/ns, 26.403 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.753 | 37.753 | 37.753 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025072 | 0.025072 | 0.025072 | 0.0 | 0.07 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.085796 | 0.085796 | 0.085796 | 0.0 | 0.23 Other | | 0.01061 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209032.0 ave 209032 max 209032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209032 Ave neighs/atom = 104.51600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.603439986437, Press = -2.51534104236099 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8054.4558 -8054.4558 -8127.1251 -8127.1251 281.23766 281.23766 24160.39 24160.39 -1478.6061 -1478.6061 17000 -8057.6738 -8057.6738 -8126.5207 -8126.5207 266.44444 266.44444 24164.876 24164.876 -1867.4574 -1867.4574 Loop time of 35.7702 on 1 procs for 1000 steps with 2000 atoms Performance: 2.415 ns/day, 9.936 hours/ns, 27.956 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.649 | 35.649 | 35.649 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024947 | 0.024947 | 0.024947 | 0.0 | 0.07 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.085516 | 0.085516 | 0.085516 | 0.0 | 0.24 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 207482.0 ave 207482 max 207482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207482 Ave neighs/atom = 103.74100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.859492350076, Press = 1.47759980688436 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8057.6738 -8057.6738 -8126.5207 -8126.5207 266.44444 266.44444 24164.876 24164.876 -1867.4574 -1867.4574 18000 -8053.7618 -8053.7618 -8126.487 -8126.487 281.45416 281.45416 24127.706 24127.706 1409.2755 1409.2755 Loop time of 37.4319 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.398 hours/ns, 26.715 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.243 | 37.243 | 37.243 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046217 | 0.046217 | 0.046217 | 0.0 | 0.12 Output | 2.18e-05 | 2.18e-05 | 2.18e-05 | 0.0 | 0.00 Modify | 0.13179 | 0.13179 | 0.13179 | 0.0 | 0.35 Other | | 0.01089 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 207572.0 ave 207572 max 207572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207572 Ave neighs/atom = 103.78600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 4.137209164331, Press = 3.73805187739082 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8028.8292 -8028.8292 -8113.345 -8113.345 327.08469 327.08469 24168.572 24168.572 1644.14 1644.14 19000 -8024.2256 -8024.2256 -8109.7926 -8109.7926 331.15327 331.15327 24197.679 24197.679 427.41559 427.41559 Loop time of 38.75 on 1 procs for 1000 steps with 2000 atoms Performance: 2.230 ns/day, 10.764 hours/ns, 25.806 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.63 | 38.63 | 38.63 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024889 | 0.024889 | 0.024889 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.08502 | 0.08502 | 0.08502 | 0.0 | 0.22 Other | | 0.01025 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206692.0 ave 206692 max 206692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206692 Ave neighs/atom = 103.34600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.972264007718, Press = 7.3058224043499 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8024.2256 -8024.2256 -8109.7926 -8109.7926 331.15327 331.15327 24197.679 24197.679 427.41559 427.41559 20000 -8027.706 -8027.706 -8110.1466 -8110.1466 319.05363 319.05363 24242.033 24242.033 -3707.6808 -3707.6808 Loop time of 34.7754 on 1 procs for 1000 steps with 2000 atoms Performance: 2.485 ns/day, 9.660 hours/ns, 28.756 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.634 | 34.634 | 34.634 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025119 | 0.025119 | 0.025119 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.08543 | 0.08543 | 0.08543 | 0.0 | 0.25 Other | | 0.03035 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205872.0 ave 205872 max 205872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205872 Ave neighs/atom = 102.93600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.965979683847, Press = 5.05776454190761 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8027.706 -8027.706 -8110.1466 -8110.1466 319.05363 319.05363 24242.033 24242.033 -3707.6808 -3707.6808 21000 -8024.6037 -8024.6037 -8109.4075 -8109.4075 328.19945 328.19945 24223.146 24223.146 -1659.9458 -1659.9458 Loop time of 31.591 on 1 procs for 1000 steps with 2000 atoms Performance: 2.735 ns/day, 8.775 hours/ns, 31.655 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.471 | 31.471 | 31.471 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024854 | 0.024854 | 0.024854 | 0.0 | 0.08 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.085027 | 0.085027 | 0.085027 | 0.0 | 0.27 Other | | 0.01023 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205144.0 ave 205144 max 205144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205144 Ave neighs/atom = 102.57200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.882833420403, Press = -0.622338563058345 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8024.6037 -8024.6037 -8109.4075 -8109.4075 328.19945 328.19945 24223.146 24223.146 -1659.9458 -1659.9458 22000 -8025.1046 -8025.1046 -8110.3421 -8110.3421 329.87803 329.87803 24201.384 24201.384 -24.200409 -24.200409 Loop time of 32.8818 on 1 procs for 1000 steps with 2000 atoms Performance: 2.628 ns/day, 9.134 hours/ns, 30.412 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.76 | 32.76 | 32.76 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02541 | 0.02541 | 0.02541 | 0.0 | 0.08 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.086073 | 0.086073 | 0.086073 | 0.0 | 0.26 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205658.0 ave 205658 max 205658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205658 Ave neighs/atom = 102.82900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.644362129334, Press = -1.34842991757322 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8025.1046 -8025.1046 -8110.3421 -8110.3421 329.87803 329.87803 24201.384 24201.384 -24.200409 -24.200409 23000 -8025.4336 -8025.4336 -8112.0674 -8112.0674 335.28184 335.28184 24182.197 24182.197 804.17517 804.17517 Loop time of 31.9618 on 1 procs for 1000 steps with 2000 atoms Performance: 2.703 ns/day, 8.878 hours/ns, 31.287 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.841 | 31.841 | 31.841 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025068 | 0.025068 | 0.025068 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.085155 | 0.085155 | 0.085155 | 0.0 | 0.27 Other | | 0.01033 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205798.0 ave 205798 max 205798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205798 Ave neighs/atom = 102.89900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.539003842415, Press = -0.856130285967376 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8025.4336 -8025.4336 -8112.0674 -8112.0674 335.28184 335.28184 24182.197 24182.197 804.17517 804.17517 24000 -8025.3614 -8025.3614 -8110.7175 -8110.7175 330.33682 330.33682 24167.468 24167.468 2373.0371 2373.0371 Loop time of 32.1744 on 1 procs for 1000 steps with 2000 atoms Performance: 2.685 ns/day, 8.937 hours/ns, 31.081 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.034 | 32.034 | 32.034 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044996 | 0.044996 | 0.044996 | 0.0 | 0.14 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.0851 | 0.0851 | 0.0851 | 0.0 | 0.26 Other | | 0.01034 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206440.0 ave 206440 max 206440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206440 Ave neighs/atom = 103.22000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.320310601985, Press = 2.63764603465371 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8025.3614 -8025.3614 -8110.7175 -8110.7175 330.33682 330.33682 24167.468 24167.468 2373.0371 2373.0371 25000 -8026.7986 -8026.7986 -8111.7861 -8111.7861 328.91022 328.91022 24193.479 24193.479 78.259556 78.259556 Loop time of 28.9875 on 1 procs for 1000 steps with 2000 atoms Performance: 2.981 ns/day, 8.052 hours/ns, 34.498 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.869 | 28.869 | 28.869 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024662 | 0.024662 | 0.024662 | 0.0 | 0.09 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.083893 | 0.083893 | 0.083893 | 0.0 | 0.29 Other | | 0.01021 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206462.0 ave 206462 max 206462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206462 Ave neighs/atom = 103.23100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.284164492018, Press = 3.85242695838005 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8026.7986 -8026.7986 -8111.7861 -8111.7861 328.91022 328.91022 24193.479 24193.479 78.259556 78.259556 26000 -8021.0185 -8021.0185 -8109.607 -8109.607 342.84643 342.84643 24232.424 24232.424 -2487.7994 -2487.7994 Loop time of 29.7722 on 1 procs for 1000 steps with 2000 atoms Performance: 2.902 ns/day, 8.270 hours/ns, 33.588 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.652 | 29.652 | 29.652 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024812 | 0.024812 | 0.024812 | 0.0 | 0.08 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.085181 | 0.085181 | 0.085181 | 0.0 | 0.29 Other | | 0.01033 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206088.0 ave 206088 max 206088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206088 Ave neighs/atom = 103.04400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.287916937748, Press = 2.34993218322999 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8021.0185 -8021.0185 -8109.607 -8109.607 342.84643 342.84643 24232.424 24232.424 -2487.7994 -2487.7994 27000 -8026.7318 -8026.7318 -8110.6351 -8110.6351 324.71423 324.71423 24223.072 24223.072 -2350.486 -2350.486 Loop time of 29.8282 on 1 procs for 1000 steps with 2000 atoms Performance: 2.897 ns/day, 8.286 hours/ns, 33.525 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.707 | 29.707 | 29.707 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02495 | 0.02495 | 0.02495 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.08549 | 0.08549 | 0.08549 | 0.0 | 0.29 Other | | 0.01032 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205184.0 ave 205184 max 205184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205184 Ave neighs/atom = 102.59200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420927735822, Press = 0.148458998236271 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8026.7318 -8026.7318 -8110.6351 -8110.6351 324.71423 324.71423 24223.072 24223.072 -2350.486 -2350.486 28000 -8023.2268 -8023.2268 -8108.6126 -8108.6126 330.45179 330.45179 24213.303 24213.303 -1024.5976 -1024.5976 Loop time of 29.5342 on 1 procs for 1000 steps with 2000 atoms Performance: 2.925 ns/day, 8.204 hours/ns, 33.859 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.415 | 29.415 | 29.415 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024708 | 0.024708 | 0.024708 | 0.0 | 0.08 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.084395 | 0.084395 | 0.084395 | 0.0 | 0.29 Other | | 0.01014 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205398.0 ave 205398 max 205398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205398 Ave neighs/atom = 102.69900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.491662947821, Press = -0.275631265083515 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8023.2268 -8023.2268 -8108.6126 -8108.6126 330.45179 330.45179 24213.303 24213.303 -1024.5976 -1024.5976 29000 -8026.2029 -8026.2029 -8110.2147 -8110.2147 325.1343 325.1343 24200.992 24200.992 -287.29801 -287.29801 Loop time of 29.8501 on 1 procs for 1000 steps with 2000 atoms Performance: 2.894 ns/day, 8.292 hours/ns, 33.501 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 | 29.729 | 29.729 | 29.729 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025223 | 0.025223 | 0.025223 | 0.0 | 0.08 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.08516 | 0.08516 | 0.08516 | 0.0 | 0.29 Other | | 0.01038 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205424.0 ave 205424 max 205424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205424 Ave neighs/atom = 102.71200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.590807307678, Press = -1.34976418146435 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8026.2029 -8026.2029 -8110.2147 -8110.2147 325.1343 325.1343 24200.992 24200.992 -287.29801 -287.29801 30000 -8021.6691 -8021.6691 -8109.7323 -8109.7323 340.81351 340.81351 24200.767 24200.767 -31.970701 -31.970701 Loop time of 29.9696 on 1 procs for 1000 steps with 2000 atoms Performance: 2.883 ns/day, 8.325 hours/ns, 33.367 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 | 29.849 | 29.849 | 29.849 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024795 | 0.024795 | 0.024795 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.08605 | 0.08605 | 0.08605 | 0.0 | 0.29 Other | | 0.01026 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205818.0 ave 205818 max 205818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205818 Ave neighs/atom = 102.90900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.637846923897, Press = -1.49498514095627 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8021.6691 -8021.6691 -8109.7323 -8109.7323 340.81351 340.81351 24200.767 24200.767 -31.970701 -31.970701 31000 -8024.8224 -8024.8224 -8110.6119 -8110.6119 332.01414 332.01414 24183.065 24183.065 975.75227 975.75227 Loop time of 29.4304 on 1 procs for 1000 steps with 2000 atoms Performance: 2.936 ns/day, 8.175 hours/ns, 33.979 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.311 | 29.311 | 29.311 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024797 | 0.024797 | 0.024797 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.084694 | 0.084694 | 0.084694 | 0.0 | 0.29 Other | | 0.01024 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205744.0 ave 205744 max 205744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205744 Ave neighs/atom = 102.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.64781235523, Press = -1.59811180951866 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8024.8224 -8024.8224 -8110.6119 -8110.6119 332.01414 332.01414 24183.065 24183.065 975.75227 975.75227 32000 -8024.3132 -8024.3132 -8110.5036 -8110.5036 333.56595 333.56595 24144.005 24144.005 4196.3968 4196.3968 Loop time of 29.4791 on 1 procs for 1000 steps with 2000 atoms Performance: 2.931 ns/day, 8.189 hours/ns, 33.922 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.359 | 29.359 | 29.359 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024824 | 0.024824 | 0.024824 | 0.0 | 0.08 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.084663 | 0.084663 | 0.084663 | 0.0 | 0.29 Other | | 0.01017 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206226.0 ave 206226 max 206226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206226 Ave neighs/atom = 103.11300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.63821119795, Press = -1.01554525782496 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8024.3132 -8024.3132 -8110.5036 -8110.5036 333.56595 333.56595 24144.005 24144.005 4196.3968 4196.3968 33000 -8031.5192 -8031.5192 -8114.5483 -8114.5483 321.33108 321.33108 24140.278 24140.278 3271.3398 3271.3398 Loop time of 29.7033 on 1 procs for 1000 steps with 2000 atoms Performance: 2.909 ns/day, 8.251 hours/ns, 33.666 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 | 29.583 | 29.583 | 29.583 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02482 | 0.02482 | 0.02482 | 0.0 | 0.08 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.084746 | 0.084746 | 0.084746 | 0.0 | 0.29 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206934.0 ave 206934 max 206934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206934 Ave neighs/atom = 103.46700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.525992908417, Press = 1.0627372056448 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8031.5192 -8031.5192 -8114.5483 -8114.5483 321.33108 321.33108 24140.278 24140.278 3271.3398 3271.3398 34000 -8023.3987 -8023.3987 -8107.4512 -8107.4512 325.2921 325.2921 24186.908 24186.908 1517.8402 1517.8402 Loop time of 29.4805 on 1 procs for 1000 steps with 2000 atoms Performance: 2.931 ns/day, 8.189 hours/ns, 33.921 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.361 | 29.361 | 29.361 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 0.08 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.084325 | 0.084325 | 0.084325 | 0.0 | 0.29 Other | | 0.01018 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 207228.0 ave 207228 max 207228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207228 Ave neighs/atom = 103.61400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.472375487241, Press = 1.76447599806728 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8023.3987 -8023.3987 -8107.4512 -8107.4512 325.2921 325.2921 24186.908 24186.908 1517.8402 1517.8402 35000 -8023.3666 -8023.3666 -8109.4899 -8109.4899 333.30582 333.30582 24211.788 24211.788 -911.36301 -911.36301 Loop time of 29.2575 on 1 procs for 1000 steps with 2000 atoms Performance: 2.953 ns/day, 8.127 hours/ns, 34.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.137 | 29.137 | 29.137 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024654 | 0.024654 | 0.024654 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.085045 | 0.085045 | 0.085045 | 0.0 | 0.29 Other | | 0.01026 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205984.0 ave 205984 max 205984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205984 Ave neighs/atom = 102.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416267696001, Press = 1.11005605439069 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8023.3666 -8023.3666 -8109.4899 -8109.4899 333.30582 333.30582 24211.788 24211.788 -911.36301 -911.36301 36000 -8026.0982 -8026.0982 -8111.227 -8111.227 329.45701 329.45701 24217.647 24217.647 -1738.0069 -1738.0069 Loop time of 30.041 on 1 procs for 1000 steps with 2000 atoms Performance: 2.876 ns/day, 8.345 hours/ns, 33.288 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.92 | 29.92 | 29.92 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024974 | 0.024974 | 0.024974 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.085409 | 0.085409 | 0.085409 | 0.0 | 0.28 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205678.0 ave 205678 max 205678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205678 Ave neighs/atom = 102.83900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.467536984803, Press = 0.379320889025197 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8026.0982 -8026.0982 -8111.227 -8111.227 329.45701 329.45701 24217.647 24217.647 -1738.0069 -1738.0069 37000 -8022.0308 -8022.0308 -8110.6435 -8110.6435 342.94018 342.94018 24229.149 24229.149 -2267.9304 -2267.9304 Loop time of 29.7481 on 1 procs for 1000 steps with 2000 atoms Performance: 2.904 ns/day, 8.263 hours/ns, 33.616 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.628 | 29.628 | 29.628 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025047 | 0.025047 | 0.025047 | 0.0 | 0.08 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.084988 | 0.084988 | 0.084988 | 0.0 | 0.29 Other | | 0.01038 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205586.0 ave 205586 max 205586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205586 Ave neighs/atom = 102.79300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.534400624676, Press = -1.25614862600855 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8022.0308 -8022.0308 -8110.6435 -8110.6435 342.94018 342.94018 24229.149 24229.149 -2267.9304 -2267.9304 38000 -8025.3446 -8025.3446 -8111.3004 -8111.3004 332.65776 332.65776 24216.408 24216.408 -1582.4407 -1582.4407 Loop time of 30.2116 on 1 procs for 1000 steps with 2000 atoms Performance: 2.860 ns/day, 8.392 hours/ns, 33.100 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 | 30.09 | 30.09 | 30.09 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025045 | 0.025045 | 0.025045 | 0.0 | 0.08 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.085897 | 0.085897 | 0.085897 | 0.0 | 0.28 Other | | 0.01047 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205238.0 ave 205238 max 205238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205238 Ave neighs/atom = 102.61900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.573293544715, Press = -2.05926102199369 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8025.3446 -8025.3446 -8111.3004 -8111.3004 332.65776 332.65776 24216.408 24216.408 -1582.4407 -1582.4407 39000 -8019.7731 -8019.7731 -8108.1042 -8108.1042 341.85032 341.85032 24194.612 24194.612 888.6208 888.6208 Loop time of 29.5698 on 1 procs for 1000 steps with 2000 atoms Performance: 2.922 ns/day, 8.214 hours/ns, 33.818 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 | 29.45 | 29.45 | 29.45 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024732 | 0.024732 | 0.024732 | 0.0 | 0.08 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.084657 | 0.084657 | 0.084657 | 0.0 | 0.29 Other | | 0.01027 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205622.0 ave 205622 max 205622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205622 Ave neighs/atom = 102.81100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.648800670867, Press = -4.0274006541801 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8019.7731 -8019.7731 -8108.1042 -8108.1042 341.85032 341.85032 24194.612 24194.612 888.6208 888.6208 40000 -8025.1335 -8025.1335 -8111.0494 -8111.0494 332.50332 332.50332 24173.126 24173.126 1995.7618 1995.7618 Loop time of 29.9873 on 1 procs for 1000 steps with 2000 atoms Performance: 2.881 ns/day, 8.330 hours/ns, 33.347 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 | 29.864 | 29.864 | 29.864 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025627 | 0.025627 | 0.025627 | 0.0 | 0.09 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.086138 | 0.086138 | 0.086138 | 0.0 | 0.29 Other | | 0.01155 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206032.0 ave 206032 max 206032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206032 Ave neighs/atom = 103.01600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.666016949994, Press = -0.603132406037939 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8025.1335 -8025.1335 -8111.0494 -8111.0494 332.50332 332.50332 24173.126 24173.126 1995.7618 1995.7618 41000 -8026.1705 -8026.1705 -8111.5469 -8111.5469 330.41565 330.41565 24175.09 24175.09 1642.4871 1642.4871 Loop time of 29.9768 on 1 procs for 1000 steps with 2000 atoms Performance: 2.882 ns/day, 8.327 hours/ns, 33.359 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 | 29.854 | 29.854 | 29.854 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.087184 | 0.087184 | 0.087184 | 0.0 | 0.29 Other | | 0.0104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206392.0 ave 206392 max 206392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206392 Ave neighs/atom = 103.19600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.735931945334, Press = -0.0337602759892699 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8026.1705 -8026.1705 -8111.5469 -8111.5469 330.41565 330.41565 24175.09 24175.09 1642.4871 1642.4871 42000 -8026.8779 -8026.8779 -8114.5804 -8114.5804 339.41769 339.41769 24181.312 24181.312 759.16736 759.16736 Loop time of 30.1876 on 1 procs for 1000 steps with 2000 atoms Performance: 2.862 ns/day, 8.385 hours/ns, 33.126 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.067 | 30.067 | 30.067 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024976 | 0.024976 | 0.024976 | 0.0 | 0.08 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.085507 | 0.085507 | 0.085507 | 0.0 | 0.28 Other | | 0.01028 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206698.0 ave 206698 max 206698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206698 Ave neighs/atom = 103.34900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.628587412418, Press = 0.525729862720791 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8026.8779 -8026.8779 -8114.5804 -8114.5804 339.41769 339.41769 24181.312 24181.312 759.16736 759.16736 43000 -8024.6263 -8024.6263 -8111.0548 -8111.0548 334.48718 334.48718 24187.685 24187.685 791.65746 791.65746 Loop time of 29.8915 on 1 procs for 1000 steps with 2000 atoms Performance: 2.890 ns/day, 8.303 hours/ns, 33.454 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.771 | 29.771 | 29.771 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025017 | 0.025017 | 0.025017 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.085286 | 0.085286 | 0.085286 | 0.0 | 0.29 Other | | 0.01023 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206714.0 ave 206714 max 206714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206714 Ave neighs/atom = 103.35700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.606668326917, Press = 1.642058944657 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8024.6263 -8024.6263 -8111.0548 -8111.0548 334.48718 334.48718 24187.685 24187.685 791.65746 791.65746 44000 -8026.4762 -8026.4762 -8110.5963 -8110.5963 325.55346 325.55346 24215.471 24215.471 -1469.0156 -1469.0156 Loop time of 30.0392 on 1 procs for 1000 steps with 2000 atoms Performance: 2.876 ns/day, 8.344 hours/ns, 33.290 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.916 | 29.916 | 29.916 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025978 | 0.025978 | 0.025978 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.086961 | 0.086961 | 0.086961 | 0.0 | 0.29 Other | | 0.01024 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206262.0 ave 206262 max 206262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206262 Ave neighs/atom = 103.13100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.503040768201, Press = 2.44849063499648 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8026.4762 -8026.4762 -8110.5963 -8110.5963 325.55346 325.55346 24215.471 24215.471 -1469.0156 -1469.0156 45000 -8025.1419 -8025.1419 -8110.2096 -8110.2096 329.22108 329.22108 24233.069 24233.069 -2660.1536 -2660.1536 Loop time of 29.7591 on 1 procs for 1000 steps with 2000 atoms Performance: 2.903 ns/day, 8.266 hours/ns, 33.603 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 | 29.638 | 29.638 | 29.638 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024908 | 0.024908 | 0.024908 | 0.0 | 0.08 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.085447 | 0.085447 | 0.085447 | 0.0 | 0.29 Other | | 0.01038 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205770.0 ave 205770 max 205770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205770 Ave neighs/atom = 102.88500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465305963793, Press = 1.09582199012632 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8025.1419 -8025.1419 -8110.2096 -8110.2096 329.22108 329.22108 24233.069 24233.069 -2660.1536 -2660.1536 46000 -8021.5929 -8021.5929 -8109.3049 -8109.3049 339.45427 339.45427 24240.869 24240.869 -3249.9059 -3249.9059 Loop time of 29.7709 on 1 procs for 1000 steps with 2000 atoms Performance: 2.902 ns/day, 8.270 hours/ns, 33.590 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 | 29.651 | 29.651 | 29.651 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024737 | 0.024737 | 0.024737 | 0.0 | 0.08 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.084964 | 0.084964 | 0.084964 | 0.0 | 0.29 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205352.0 ave 205352 max 205352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205352 Ave neighs/atom = 102.67600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416965322634, Press = -0.554871690640525 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8021.5929 -8021.5929 -8109.3049 -8109.3049 339.45427 339.45427 24240.869 24240.869 -3249.9059 -3249.9059 47000 -8024.905 -8024.905 -8109.248 -8109.248 326.41598 326.41598 24205.491 24205.491 -479.81968 -479.81968 Loop time of 29.7733 on 1 procs for 1000 steps with 2000 atoms Performance: 2.902 ns/day, 8.270 hours/ns, 33.587 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.653 | 29.653 | 29.653 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024889 | 0.024889 | 0.024889 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.085109 | 0.085109 | 0.085109 | 0.0 | 0.29 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205120.0 ave 205120 max 205120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205120 Ave neighs/atom = 102.56000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466727778384, Press = -0.742963129424233 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8024.905 -8024.905 -8109.248 -8109.248 326.41598 326.41598 24205.491 24205.491 -479.81968 -479.81968 48000 -8024.1823 -8024.1823 -8111.4518 -8111.4518 337.74187 337.74187 24196.736 24196.736 -157.29324 -157.29324 Loop time of 29.6895 on 1 procs for 1000 steps with 2000 atoms Performance: 2.910 ns/day, 8.247 hours/ns, 33.682 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 | 29.569 | 29.569 | 29.569 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024905 | 0.024905 | 0.024905 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.085095 | 0.085095 | 0.085095 | 0.0 | 0.29 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205902.0 ave 205902 max 205902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205902 Ave neighs/atom = 102.95100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.456424095117, Press = -1.00590071953673 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8024.1823 -8024.1823 -8111.4518 -8111.4518 337.74187 337.74187 24196.736 24196.736 -157.29324 -157.29324 49000 -8027.4962 -8027.4962 -8113.3998 -8113.3998 332.45603 332.45603 24176.48 24176.48 1106.9891 1106.9891 Loop time of 29.753 on 1 procs for 1000 steps with 2000 atoms Performance: 2.904 ns/day, 8.265 hours/ns, 33.610 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.633 | 29.633 | 29.633 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024916 | 0.024916 | 0.024916 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.085201 | 0.085201 | 0.085201 | 0.0 | 0.29 Other | | 0.01028 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206038.0 ave 206038 max 206038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206038 Ave neighs/atom = 103.01900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397524281272, Press = -0.479359335902844 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8027.4962 -8027.4962 -8113.3998 -8113.3998 332.45603 332.45603 24176.48 24176.48 1106.9891 1106.9891 50000 -8021.3531 -8021.3531 -8110.6867 -8110.6867 345.73007 345.73007 24152.455 24152.455 3612.8945 3612.8945 Loop time of 29.9022 on 1 procs for 1000 steps with 2000 atoms Performance: 2.889 ns/day, 8.306 hours/ns, 33.442 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 | 29.782 | 29.782 | 29.782 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024784 | 0.024784 | 0.024784 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.085255 | 0.085255 | 0.085255 | 0.0 | 0.29 Other | | 0.01035 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206534.0 ave 206534 max 206534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206534 Ave neighs/atom = 103.26700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.386766381439, Press = 0.143136560989479 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8021.3531 -8021.3531 -8110.6867 -8110.6867 345.73007 345.73007 24152.455 24152.455 3612.8945 3612.8945 51000 -8024.7982 -8024.7982 -8112.2475 -8112.2475 338.43789 338.43789 24165.644 24165.644 2260.3123 2260.3123 Loop time of 29.536 on 1 procs for 1000 steps with 2000 atoms Performance: 2.925 ns/day, 8.204 hours/ns, 33.857 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.416 | 29.416 | 29.416 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024793 | 0.024793 | 0.024793 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.084584 | 0.084584 | 0.084584 | 0.0 | 0.29 Other | | 0.01023 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206736.0 ave 206736 max 206736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206736 Ave neighs/atom = 103.36800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369009556154, Press = 1.97347089425744 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8024.7982 -8024.7982 -8112.2475 -8112.2475 338.43789 338.43789 24165.644 24165.644 2260.3123 2260.3123 52000 -8024.6113 -8024.6113 -8111.6355 -8111.6355 336.7925 336.7925 24205.347 24205.347 -726.10555 -726.10555 Loop time of 30.077 on 1 procs for 1000 steps with 2000 atoms Performance: 2.873 ns/day, 8.355 hours/ns, 33.248 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.956 | 29.956 | 29.956 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024893 | 0.024893 | 0.024893 | 0.0 | 0.08 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.085337 | 0.085337 | 0.085337 | 0.0 | 0.28 Other | | 0.0104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206652.0 ave 206652 max 206652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206652 Ave neighs/atom = 103.32600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.331812354693, Press = 1.13379698825567 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8024.6113 -8024.6113 -8111.6355 -8111.6355 336.7925 336.7925 24205.347 24205.347 -726.10555 -726.10555 53000 -8021.7885 -8021.7885 -8109.76 -8109.76 340.45876 340.45876 24220.909 24220.909 -1564.2525 -1564.2525 Loop time of 29.9775 on 1 procs for 1000 steps with 2000 atoms Performance: 2.882 ns/day, 8.327 hours/ns, 33.358 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.884 | 29.884 | 29.884 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024645 | 0.024645 | 0.024645 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.08584 | 0.08584 | 0.08584 | 0.0 | 0.29 Other | | 0.01031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 207036.0 ave 207036 max 207036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207036 Ave neighs/atom = 103.51800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.546202945988, Press = 0.886889587854014 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8035.6655 -8035.6655 -8115.3284 -8115.3284 308.30376 308.30376 24183.784 24183.784 -312.57881 -312.57881 54000 -8035.5638 -8035.5638 -8115.9729 -8115.9729 311.19165 311.19165 24205.844 24205.844 -2047.2488 -2047.2488 Loop time of 29.8283 on 1 procs for 1000 steps with 2000 atoms Performance: 2.897 ns/day, 8.286 hours/ns, 33.525 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.709 | 29.709 | 29.709 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024611 | 0.024611 | 0.024611 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.084961 | 0.084961 | 0.084961 | 0.0 | 0.28 Other | | 0.01016 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206558.0 ave 206558 max 206558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206558 Ave neighs/atom = 103.27900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.616363284079, Press = -1.64922066979298 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8035.5638 -8035.5638 -8115.9729 -8115.9729 311.19165 311.19165 24205.844 24205.844 -2047.2488 -2047.2488 55000 -8034.7108 -8034.7108 -8115.8967 -8115.8967 314.1977 314.1977 24163.02 24163.02 1383.8871 1383.8871 Loop time of 28.8394 on 1 procs for 1000 steps with 2000 atoms Performance: 2.996 ns/day, 8.011 hours/ns, 34.675 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 | 28.722 | 28.722 | 28.722 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024038 | 0.024038 | 0.024038 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.083608 | 0.083608 | 0.083608 | 0.0 | 0.29 Other | | 0.009899 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206208.0 ave 206208 max 206208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206208 Ave neighs/atom = 103.10400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.645027488096, Press = -1.10700388082097 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8034.7108 -8034.7108 -8115.8967 -8115.8967 314.1977 314.1977 24163.02 24163.02 1383.8871 1383.8871 56000 -8033.7554 -8033.7554 -8115.3319 -8115.3319 315.70978 315.70978 24178.726 24178.726 374.53616 374.53616 Loop time of 28.1123 on 1 procs for 1000 steps with 2000 atoms Performance: 3.073 ns/day, 7.809 hours/ns, 35.572 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 | 27.996 | 27.996 | 27.996 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023613 | 0.023613 | 0.023613 | 0.0 | 0.08 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.082653 | 0.082653 | 0.082653 | 0.0 | 0.29 Other | | 0.009794 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206880.0 ave 206880 max 206880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206880 Ave neighs/atom = 103.44000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.684547799643, Press = 0.120466809552793 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8033.7554 -8033.7554 -8115.3319 -8115.3319 315.70978 315.70978 24178.726 24178.726 374.53616 374.53616 57000 -8034.4111 -8034.4111 -8117.107 -8117.107 320.0415 320.0415 24195.564 24195.564 -1424.6891 -1424.6891 Loop time of 28.3215 on 1 procs for 1000 steps with 2000 atoms Performance: 3.051 ns/day, 7.867 hours/ns, 35.309 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 | 28.205 | 28.205 | 28.205 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023856 | 0.023856 | 0.023856 | 0.0 | 0.08 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.083027 | 0.083027 | 0.083027 | 0.0 | 0.29 Other | | 0.009904 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206606.0 ave 206606 max 206606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206606 Ave neighs/atom = 103.30300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.671397023787, Press = -0.888252936188532 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8034.4111 -8034.4111 -8117.107 -8117.107 320.0415 320.0415 24195.564 24195.564 -1424.6891 -1424.6891 58000 -8033.4289 -8033.4289 -8116.5035 -8116.5035 321.50743 321.50743 24152.898 24152.898 2430.6228 2430.6228 Loop time of 28.4052 on 1 procs for 1000 steps with 2000 atoms Performance: 3.042 ns/day, 7.890 hours/ns, 35.205 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 | 28.288 | 28.288 | 28.288 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023997 | 0.023997 | 0.023997 | 0.0 | 0.08 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.082992 | 0.082992 | 0.082992 | 0.0 | 0.29 Other | | 0.009934 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206418.0 ave 206418 max 206418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206418 Ave neighs/atom = 103.20900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.722976755951, Press = -1.13936726576544 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8033.4289 -8033.4289 -8116.5035 -8116.5035 321.50743 321.50743 24152.898 24152.898 2430.6228 2430.6228 59000 -8035.7949 -8035.7949 -8116.2428 -8116.2428 311.34181 311.34181 24179.285 24179.285 -60.002663 -60.002663 Loop time of 28.1209 on 1 procs for 1000 steps with 2000 atoms Performance: 3.072 ns/day, 7.811 hours/ns, 35.561 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.003 | 28.003 | 28.003 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023733 | 0.023733 | 0.023733 | 0.0 | 0.08 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.084635 | 0.084635 | 0.084635 | 0.0 | 0.30 Other | | 0.009816 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 207224.0 ave 207224 max 207224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207224 Ave neighs/atom = 103.61200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.751763195471, Press = 1.31874091191164 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8035.7949 -8035.7949 -8116.2428 -8116.2428 311.34181 311.34181 24179.285 24179.285 -60.002663 -60.002663 60000 -8035.5192 -8035.5192 -8114.9858 -8114.9858 307.54393 307.54393 24217.514 24217.514 -2556.2243 -2556.2243 Loop time of 28.5771 on 1 procs for 1000 steps with 2000 atoms Performance: 3.023 ns/day, 7.938 hours/ns, 34.993 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.46 | 28.46 | 28.46 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023836 | 0.023836 | 0.023836 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.082963 | 0.082963 | 0.082963 | 0.0 | 0.29 Other | | 0.009888 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206578.0 ave 206578 max 206578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206578 Ave neighs/atom = 103.28900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762509898071, Press = -1.43543928925204 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8035.5192 -8035.5192 -8114.9858 -8114.9858 307.54393 307.54393 24217.514 24217.514 -2556.2243 -2556.2243 61000 -8036.4316 -8036.4316 -8117.5512 -8117.5512 313.94132 313.94132 24163.626 24163.626 1110.1952 1110.1952 Loop time of 27.8407 on 1 procs for 1000 steps with 2000 atoms Performance: 3.103 ns/day, 7.734 hours/ns, 35.919 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 | 27.724 | 27.724 | 27.724 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025076 | 0.025076 | 0.025076 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.081966 | 0.081966 | 0.081966 | 0.0 | 0.29 Other | | 0.009766 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205968.0 ave 205968 max 205968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205968 Ave neighs/atom = 102.98400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.716990789992, Press = -1.09679633562272 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8036.4316 -8036.4316 -8117.5512 -8117.5512 313.94132 313.94132 24163.626 24163.626 1110.1952 1110.1952 62000 -8037.9573 -8037.9573 -8116.2826 -8116.2826 303.12727 303.12727 24172.415 24172.415 335.37322 335.37322 Loop time of 28.4357 on 1 procs for 1000 steps with 2000 atoms Performance: 3.038 ns/day, 7.899 hours/ns, 35.167 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 | 28.319 | 28.319 | 28.319 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023763 | 0.023763 | 0.023763 | 0.0 | 0.08 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.083162 | 0.083162 | 0.083162 | 0.0 | 0.29 Other | | 0.009978 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 207004.0 ave 207004 max 207004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207004 Ave neighs/atom = 103.50200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.726147221234, Press = 0.00776164092361786 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8037.9573 -8037.9573 -8116.2826 -8116.2826 303.12727 303.12727 24172.415 24172.415 335.37322 335.37322 63000 -8034.2196 -8034.2196 -8115.8627 -8115.8627 315.96727 315.96727 24203.752 24203.752 -1724.5639 -1724.5639 Loop time of 27.8576 on 1 procs for 1000 steps with 2000 atoms Performance: 3.101 ns/day, 7.738 hours/ns, 35.897 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.742 | 27.742 | 27.742 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023592 | 0.023592 | 0.023592 | 0.0 | 0.08 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.082039 | 0.082039 | 0.082039 | 0.0 | 0.29 Other | | 0.009684 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206716.0 ave 206716 max 206716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206716 Ave neighs/atom = 103.35800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.737894340654, Press = -0.900453437759943 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8034.2196 -8034.2196 -8115.8627 -8115.8627 315.96727 315.96727 24203.752 24203.752 -1724.5639 -1724.5639 64000 -8037.6587 -8037.6587 -8118.9202 -8118.9202 314.49032 314.49032 24144.895 24144.895 2350.7825 2350.7825 Loop time of 28.0923 on 1 procs for 1000 steps with 2000 atoms Performance: 3.076 ns/day, 7.803 hours/ns, 35.597 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 | 27.976 | 27.976 | 27.976 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023722 | 0.023722 | 0.023722 | 0.0 | 0.08 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.082737 | 0.082737 | 0.082737 | 0.0 | 0.29 Other | | 0.00989 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206294.0 ave 206294 max 206294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206294 Ave neighs/atom = 103.14700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.754227673052, Press = -1.26575711035324 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8037.6587 -8037.6587 -8118.9202 -8118.9202 314.49032 314.49032 24144.895 24144.895 2350.7825 2350.7825 65000 -8034.8119 -8034.8119 -8116.6304 -8116.6304 316.64594 316.64594 24161.85 24161.85 1436.6805 1436.6805 Loop time of 28.6301 on 1 procs for 1000 steps with 2000 atoms Performance: 3.018 ns/day, 7.953 hours/ns, 34.928 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 | 28.512 | 28.512 | 28.512 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 0.08 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.084297 | 0.084297 | 0.084297 | 0.0 | 0.29 Other | | 0.009878 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 207518.0 ave 207518 max 207518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207518 Ave neighs/atom = 103.75900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791183873267, Press = 0.839363090221859 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8034.8119 -8034.8119 -8116.6304 -8116.6304 316.64594 316.64594 24161.85 24161.85 1436.6805 1436.6805 66000 -8033.7651 -8033.7651 -8114.6112 -8114.6112 312.88302 312.88302 24241.841 24241.841 -4583.878 -4583.878 Loop time of 28.5138 on 1 procs for 1000 steps with 2000 atoms Performance: 3.030 ns/day, 7.921 hours/ns, 35.071 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 | 28.397 | 28.397 | 28.397 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023934 | 0.023934 | 0.023934 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.083191 | 0.083191 | 0.083191 | 0.0 | 0.29 Other | | 0.01001 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206976.0 ave 206976 max 206976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206976 Ave neighs/atom = 103.48800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818695464907, Press = -0.535848037567354 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8033.7651 -8033.7651 -8114.6112 -8114.6112 312.88302 312.88302 24241.841 24241.841 -4583.878 -4583.878 67000 -8037.5714 -8037.5714 -8117.6135 -8117.6135 309.77087 309.77087 24162.598 24162.598 965.02412 965.02412 Loop time of 28.1361 on 1 procs for 1000 steps with 2000 atoms Performance: 3.071 ns/day, 7.816 hours/ns, 35.542 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 | 28.02 | 28.02 | 28.02 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023874 | 0.023874 | 0.023874 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.082619 | 0.082619 | 0.082619 | 0.0 | 0.29 Other | | 0.009948 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 205208.0 ave 205208 max 205208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205208 Ave neighs/atom = 102.60400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864527431824, Press = -1.17041716982158 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8037.5714 -8037.5714 -8117.6135 -8117.6135 309.77087 309.77087 24162.598 24162.598 965.02412 965.02412 68000 -8034.3072 -8034.3072 -8116.1651 -8116.1651 316.79857 316.79857 24168.901 24168.901 958.82376 958.82376 Loop time of 27.9456 on 1 procs for 1000 steps with 2000 atoms Performance: 3.092 ns/day, 7.763 hours/ns, 35.784 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 | 27.83 | 27.83 | 27.83 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023573 | 0.023573 | 0.023573 | 0.0 | 0.08 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.082092 | 0.082092 | 0.082092 | 0.0 | 0.29 Other | | 0.009857 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 207012.0 ave 207012 max 207012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207012 Ave neighs/atom = 103.50600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879244322925, Press = -0.434095552718454 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8034.3072 -8034.3072 -8116.1651 -8116.1651 316.79857 316.79857 24168.901 24168.901 958.82376 958.82376 69000 -8036.9253 -8036.9253 -8117.7334 -8117.7334 312.73581 312.73581 24185.635 24185.635 -885.14345 -885.14345 Loop time of 28.0697 on 1 procs for 1000 steps with 2000 atoms Performance: 3.078 ns/day, 7.797 hours/ns, 35.626 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 | 27.953 | 27.953 | 27.953 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023875 | 0.023875 | 0.023875 | 0.0 | 0.09 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.082516 | 0.082516 | 0.082516 | 0.0 | 0.29 Other | | 0.009857 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206698.0 ave 206698 max 206698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206698 Ave neighs/atom = 103.34900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877072357642, Press = -0.148557421190735 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8036.9253 -8036.9253 -8117.7334 -8117.7334 312.73581 312.73581 24185.635 24185.635 -885.14345 -885.14345 70000 -8031.9613 -8031.9613 -8113.7103 -8113.7103 316.37724 316.37724 24199.743 24199.743 -920.49746 -920.49746 Loop time of 28.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 3.031 ns/day, 7.918 hours/ns, 35.084 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 | 28.386 | 28.386 | 28.386 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024048 | 0.024048 | 0.024048 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.082749 | 0.082749 | 0.082749 | 0.0 | 0.29 Other | | 0.009923 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206740.0 ave 206740 max 206740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206740 Ave neighs/atom = 103.37000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898590793506, Press = -0.929671980277101 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8031.9613 -8031.9613 -8113.7103 -8113.7103 316.37724 316.37724 24199.743 24199.743 -920.49746 -920.49746 71000 -8036.4797 -8036.4797 -8117.3658 -8117.3658 313.03768 313.03768 24152.36 24152.36 2098.7098 2098.7098 Loop time of 28.2468 on 1 procs for 1000 steps with 2000 atoms Performance: 3.059 ns/day, 7.846 hours/ns, 35.402 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 | 28.13 | 28.13 | 28.13 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023737 | 0.023737 | 0.023737 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.082706 | 0.082706 | 0.082706 | 0.0 | 0.29 Other | | 0.009896 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 206036.0 ave 206036 max 206036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206036 Ave neighs/atom = 103.01800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928034625297, Press = -1.05753529918813 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8036.4797 -8036.4797 -8117.3658 -8117.3658 313.03768 313.03768 24152.36 24152.36 2098.7098 2098.7098 72000 -8031.2884 -8031.2884 -8112.9486 -8112.9486 316.03332 316.03332 24190.596 24190.596 -47.180061 -47.180061 Loop time of 28.2253 on 1 procs for 1000 steps with 2000 atoms Performance: 3.061 ns/day, 7.840 hours/ns, 35.429 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 | 28.109 | 28.109 | 28.109 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023839 | 0.023839 | 0.023839 | 0.0 | 0.08 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.082627 | 0.082627 | 0.082627 | 0.0 | 0.29 Other | | 0.009816 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 207334.0 ave 207334 max 207334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207334 Ave neighs/atom = 103.66700 Neighbor list builds = 0 Dangerous builds = 0 24178.4811167843 LAMMPS calculation completed