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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 23483.5175609808 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8499.0849 -8499.0849 -8580 -8580 313.15 313.15 23483.518 23483.518 3680.3085 3680.3085 1000 -8414.1219 -8414.1219 -8492.0814 -8492.0814 301.71133 301.71133 23712.672 23712.672 2523.2822 2523.2822 Loop time of 26.4117 on 1 procs for 1000 steps with 2000 atoms Performance: 3.271 ns/day, 7.337 hours/ns, 37.862 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 | 26.235 | 26.235 | 26.235 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039657 | 0.039657 | 0.039657 | 0.0 | 0.15 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.12587 | 0.12587 | 0.12587 | 0.0 | 0.48 Other | | 0.01067 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 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: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8414.1219 -8414.1219 -8492.0814 -8492.0814 301.71133 301.71133 23712.672 23712.672 2523.2822 2523.2822 2000 -8414.8534 -8414.8534 -8494.1062 -8494.1062 306.71653 306.71653 23745.579 23745.579 -78.206897 -78.206897 Loop time of 25.5552 on 1 procs for 1000 steps with 2000 atoms Performance: 3.381 ns/day, 7.099 hours/ns, 39.131 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.419 | 25.419 | 25.419 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020261 | 0.020261 | 0.020261 | 0.0 | 0.08 Output | 6.62e-05 | 6.62e-05 | 6.62e-05 | 0.0 | 0.00 Modify | 0.10541 | 0.10541 | 0.10541 | 0.0 | 0.41 Other | | 0.01053 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 m Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116986.0 ave 116986 max 116986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116986 Ave neighs/atom = 58.493000 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8404.1366 -8404.1366 -8488.8528 -8488.8528 327.86032 327.86032 23787.917 23787.917 -1855.3108 -1855.3108 3000 -8405.2295 -8405.2295 -8486.2363 -8486.2363 313.50468 313.50468 23742.799 23742.799 1602.1027 1602.1027 Loop time of 28.2811 on 1 procs for 1000 steps with 2000 atoms Performance: 3.055 ns/day, 7.856 hours/ns, 35.359 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.146 | 28.146 | 28.146 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039534 | 0.039534 | 0.039534 | 0.0 | 0.14 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.085373 | 0.085373 | 0.085373 | 0.0 | 0.30 Other | | 0.01058 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 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: 116824.0 ave 116824 max 116824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116824 Ave neighs/atom = 58.412000 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8405.2295 -8405.2295 -8486.2363 -8486.2363 313.50468 313.50468 23742.799 23742.799 1602.1027 1602.1027 4000 -8402.7949 -8402.7949 -8491.5321 -8491.5321 343.42246 343.42246 23735.915 23735.915 1545.7965 1545.7965 Loop time of 27.9479 on 1 procs for 1000 steps with 2000 atoms Performance: 3.091 ns/day, 7.763 hours/ns, 35.781 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.832 | 27.832 | 27.832 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019783 | 0.019783 | 0.019783 | 0.0 | 0.07 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.085448 | 0.085448 | 0.085448 | 0.0 | 0.31 Other | | 0.01043 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972.00 ave 2972 max 2972 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: 116906.0 ave 116906 max 116906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116906 Ave neighs/atom = 58.453000 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8402.7949 -8402.7949 -8491.5321 -8491.5321 343.4224676 323.08976 23761.459 23761.459 -1412.6949 -1412.6949 5000 -8416.5576 -8416.5576 -8495.3883 -8495.3883 305.0827 305.0827 23742.993 23742.993 -88.170994 -88.170994 Loop time of 25.777 on 1 procs for 1000 steps with 2000 atoms Performance: 3.352 ns/day, 7.160 hours/ns, 38.794 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.66 | 25.66 | 25.66 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019886 | 0.019886 | 0.019886 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.085994 | 0.085994 | 0.085994 | 0.0 | 0.33 Other | | 0.01068 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 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: 116782.0 ave 116782 max 116782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116782 Ave neighs/atom = 58.391000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.826563512016, Press = 1065.60938760078 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8416.5576 -8416.5576 -8495.3883 -8495.3883 305.0827 305.0827 23742.993 23742.993 -88.170994 -88.170994 6000 -8414.2285 -8414.2285 -8495.7759 -8495.7759 315.59681 315.59681 23712.467 23712.467 1980.5313 1980.5313 Loop time of 27.3916 on 1 procs for 1000 steps with 2000 atoms Performance: 3.154 ns/day, 7.609 hours/ns, 36.508 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.25 | 27.25 | 27.25 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020126 | 0.020126 | 0.020126 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11133 | 0.11133 | 0.11133 | 0.0 | 0.41 Other | | 0.01043 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 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: 116752.0 ave 116752 max 116752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116752 Ave neighs/atom = 58.376000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.809320417697, Press = 138.897558233628 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8414.2285 -8414.2285 -8495.7759 -8495.7759 315.59681 315.59681 23712.467 23712.467 1980.5313 1980.5313 7000 -8416.8172 -8416.8172 -8495.4712 -8495.4712 304.3992 304.3992 23696.018 23696.018 3117.0464 3117.0464 Loop time of 26.3082 on 1 procs for 1000 steps with 2000 atoms Performance: 3.284 ns/day, 7.308 hours/ns, 38.011 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.189 | 26.189 | 26.189 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01971 | 0.01971 | 0.01971 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089241 | 0.089241 | 0.089241 | 0.0 | 0.34 Other | | 0.01032 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 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: 116788.0 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 58.394000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.475653937463, Press = 41.5205584131755 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8416.8172 -8416.8172 -8495.4712 -8495.4712 304.3992 304.3992 23696.018 23696.018 3117.0464 3117.0464 8000 -8411.5449 -8411.5449 -8494.778 -8494.778 322.12072 322.12072 23734.003 23734.003 931.97867 931.97867 Loop time of 26.3085 on 1 procs for 1000 steps with 2000 atoms Performance: 3.284 ns/day, 7.308 hours/ns, 38.011 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 | 26.107 | 26.107 | 26.107 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019735 | 0.019735 | 0.019735 | 0.0 | 0.08 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.15101 | 0.15101 | 0.15101 | 0.0 | 0.57 Other | | 0.03055 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 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: 116888.0 ave 116888 max 116888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116888 Ave neighs/atom = 58.444000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.288139820601, Press = 16.327036454233 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8411.5449 -8411.5449 -8494.778 -8494.778 322.12072 322.12072 23734.003 23734.003 931.97867 931.97867 9000 -8415.9759 -8415.9759 -8496.4591 -8496.4591 311.47823 311.47823 23733.12 23733.12 609.23654 609.23654 Loop time of 26.5597 on 1 procs for 1000 steps with 2000 atoms Performance: 3.253 ns/day, 7.378 hours/ns, 37.651 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 | 26.44 | 26.44 | 26.44 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019613 | 0.019613 | 0.019613 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089634 | 0.089634 | 0.089634 | 0.0 | 0.34 Other | | 0.01051 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min H 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: 116888.0 ave 116888 max 116888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116888 Ave neighs/atom = 58.444000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864809708611, Press = 15.6011555297791 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8405.1185 -8405.1185 -8487.9676 -8487.9676 320.63474 320.63474 23733.829 23733.829 2104.7604 2104.7604 10000 -8402.8072 -8402.8072 -8488.778 -8488.778 332.71606 332.71606 23733.922 23733.922 2009.2303 2009.2303 Loop time of 26.6153 on 1 procs for 1000 steps with 2000 atoms Performance: 3.246 ns/day, 7.393 hours/ns, 37.572 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 | 26.466 | 26.466 | 26.466 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019755 | 0.019755 | 0.019755 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089315 | 0.089315 | 0.089315 | 0.0 | 0.34 Other | | 0.03987 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974.00 ave 2974 max 2974 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: 116946.0 ave 116946 max 116946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116946 Ave neighs/atom = 58.473000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.020731828911, Press = -14.2592635125316 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8402.8072 -8402.8072 -8488.778 -8488.778 332.71606 332.71606 23733.922 23733.922 2009.2303 2009.2303 11000 -8404.0108 -8404.0108 -8490.2925 -8490.2925 333.91908 333.91908 23802.371 23802.371 -3030.3272 -3030.3272 Loop time of 26.5674 on 1 procs for 1000 steps with 2000 atoms Performance: 3.252 ns/day, 7.380 hours/ns, 37.640 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 | 26.434 | 26.434 | 26.434 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027879 | 0.027879 | 0.027879 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.094787 | 0.094787 | 0.094787 | 0.0 | 0.36 Other | | 0.0108 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975.00 ave 2975 max 2975 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: 116910.0 ave 116910 max 116910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116910 Ave neighs/atom = 58.455000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.110812094333, Press = -8.42949402709565 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8404.0108 -8404.0108 -8490.2925 -8490.2925 333.91908 333.91908 23802.371 23802.371 -3030.3272 -3030.3272 12000 -8408.5074 -8408.5074 -8492.4204 -8492.4204 324.75224 324.75224 23755.357 23755.357 -161.20346 -161.20346 Loop time of 22.8662 on 1 procs for 1000 steps with 2000 atoms Performance: 3.779 ns/day, 6.352 hours/ns, 43.733 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.723 | 22.723 | 22.723 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019616 | 0.019616 | 0.019616 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.1132 | 0.1132 | 0.1132 | 0.0 | 0.50 Other | | 0.01063 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 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: 116790.0 ave 116790 max 116790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116790 Ave neighs/atom = 58.395000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803423164629, Press = 8.97283725646398 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8408.5074 -8408.5074 -8492.4204 -8492.4204 324.75224 324.75224 23755.357 23755.357 -161.20346 -161.20346 13000 -8404.12 -8404.12 -8488.5906 -8488.5906 326.90978 326.90978 23742.675 23742.675 1447.3373 1447.3373 Loop time of 23.9838 on 1 procs for 1000 steps with 2000 atoms Performance: 3.602 ns/day, 6.662 hours/ns, 41.695 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.841 | 23.841 | 23.841 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039509 | 0.039509 | 0.039509 | 0.0 | 0.16 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.092409 | 0.092409 | 0.092409 | 0.0 | 0.39 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975.00 ave 2975 max 2975 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: 116842.0 ave 116842 max 116842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116842 Ave neighs/atom = 58.421000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.65334436609, Press = -1.73179689636023 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8404.12 -8404.12 -8488.5906 -8488.5906 326.90978 326.90978 23742.675 23742.675 1447.3373 1447.3373 14000 -8401.9263 -8401.9263 -8490.711 -8490.711 343.60609 343.60609 23776.697 23776.697 -1201.1108 -1201.1108 Loop time of 25.9326 on 1 procs for 1000 steps with 2000 atoms Performance: 3.332 ns/day, 7.204 hours/ns, 38.561 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.743 | 25.743 | 25.743 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059979 | 0.059979 | 0.059979 | 0.0 | 0.23 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.11861 | 0.11861 | 0.11861 | 0.0 | 0.46 Other | | 0.01052 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 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: 116930.0 ave 116930 max 116930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116930 Ave neighs/atom = 58.465000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715115373204, Press = -3.97503006678382 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8401.9263 -8401.9263 -8490.711 -8490.711 343.60609 343.60609 23776.697 23776.697 -1201.1108 -1201.1108 15000 -8406.4963 -8406.4963 -8493.2863 -8493.2863 335.88655 335.88655 23770.821 23770.821 -1139.3751 -1139.3751 Loop time of 24.3065 on 1 procs for 1000 steps with 2000 atoms Performance: 3.555 ns/day, 6.752 hours/ns, 41.141 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.166 | 24.166 | 24.166 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039913 | 0.039913 | 0.039913 | 0.0 | 0.16 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089639 | 0.089639 | 0.089639 | 0.0 | 0.37 Other | | 0.01052 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 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: 116808.0 ave 116808 max 116808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116808 Ave neighs/atom = 58.404000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.566730498839, Press = 1.0520271902717 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8406.4963 -8406.4963 -8493.2863 -8493.2863 335.88655 335.88655 23770.821 23770.821 -1139.3751 -1139.3751 16000 -8400.6861 -8400.6861 -8488.9115 -8488.9115 341.44114 341.44114 23722.388 23722.388 3080.832 3080.832 Loop time of 23.6234 on 1 procs for 1000 steps with 2000 atoms Performance: 3.657 ns/day, 6.562 hours/ns, 42.331 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.504 | 23.504 | 23.504 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019507 | 0.019507 | 0.019507 | 0.0 | 0.08 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.089325 | 0.089325 | 0.089325 | 0.0 | 0.38 Other | | 0.01046 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 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: 116790.0 ave 116790 max 116790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116790 Ave neighs/atom = 58.395000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.597738068821, Press = 5.07710511870315 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8400.6861 -8400.6861 -8488.9115 -8488.9115 341.44114 341.44114 23722.388 23722.388 3080.832 3080.832 17000 -8402.0709 -8402.0709 -8488.2934 -8488.2934 333.69018 333.69018 23737.834 23737.834 1896.2232 1896.2232 Loop time of 23.7682 on 1 procs for 1000 steps with 2000 atoms Performance: 3.635 ns/day, 6.602 hours/ns, 42.073 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.648 | 23.648 | 23.648 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019558 | 0.019558 | 0.019558 | 0.0 | 0.08 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.090054 | 0.090054 | 0.090054 | 0.0 | 0.38 Other | | 0.01048 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 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: 116998.0 ave 116998 max 116998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116998 Ave neighs/atom = 58.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.684098043936, Press = -8.65714804938438 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8402.0709 -8402.0709 -8488.2934 -8488.2934 333.69018 333.69018 23737.834 23737.834 1896.2232 1896.2232 18000 -8404.6873 -8404.6873 -8491.4062 -8491.4062 335.61098 335.61098 23793.627 23793.627 -2640.8705 -2640.8705 Loop time of 24.3427 on 1 procs for 1000 steps with 2000 atoms Performance: 3.549 ns/day, 6.762 hours/ns, 41.080 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.219 | 24.219 | 24.219 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019637 | 0.019637 | 0.019637 | 0.0 | 0.08 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.093852 | 0.093852 | 0.093852 | 0.0 | 0.39 Other | | 0.01043 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969.00 ave 2969 max 2969 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: 116914.0 ave 116914 max 116914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116914 Ave neighs/atom = 58.457000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903064118874, Press = -2.31194004959634 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8404.6873 -8404.6873 -8491.4062 -8491.4062 335.61098 335.61098 23793.627 23793.627 -2640.8705 -2640.8705 19000 -8399.1279 -8399.1279 -8486.7688 -8486.7688 339.17905 339.17905 23765.072 23765.072 244.78224 244.78224 Loop time of 23.9161 on 1 procs for 1000 steps with 2000 atoms Performance: 3.613 ns/day, 6.643 hours/ns, 41.813 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.796 | 23.796 | 23.796 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019937 | 0.019937 | 0.019937 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.089849 | 0.089849 | 0.089849 | 0.0 | 0.38 Other | | 0.01036 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 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: 116802.0 ave 116802 max 116802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116802 Ave neighs/atom = 58.401000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.064140915079, Press = 4.01985023293697 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8399.1279 -8399.1279 -8486.7688 -8486.7688 339.17905 339.17905 23765.072 23765.072 244.78224 244.78224 20000 -8403.7102 -8403.7102 -8491.3091 -8491.3091 339.01664 339.01664 23734.223 23734.223 1557.4224 1557.4224 Loop time of 21.8939 on 1 procs for 1000 steps with 2000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.675 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.772 | 21.772 | 21.772 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019698 | 0.019698 | 0.019698 | 0.0 | 0.09 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.09162 | 0.09162 | 0.09162 | 0.0 | 0.42 Other | | 0.01058 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 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: 116876.0 ave 116876 max 116876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116876 Ave neighs/atom = 58.438000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.197397906563, Press = -1.10539514885861 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8403.7102 -8403.7102 -8491.3091 -8491.3091 339.01664 339.01664 23734.223 23734.223 1557.4224 1557.4224 21000 -8404.8347 -8404.8347 -8489.585 -8489.585 327.99251 327.99251 23772.562 23772.562 -758.54431 -758.54431 Loop time of 22.2569 on 1 procs for 1000 steps with 2000 atoms Performance: 3.882 ns/day, 6.182 hours/ns, 44.930 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.137 | 22.137 | 22.137 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019671 | 0.019671 | 0.019671 | 0.0 | 0.09 Output | 5.71e-05 | 5.71e-05 | 5.71e-05 | 0.0 | 0.00 Modify | 0.089263 | 0.089263 | 0.089263 | 0.0 | 0.40 Other | | 0.01044 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 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: 116956.0 ave 116956 max 116956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116956 Ave neighs/atom = 58.478000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152600025255, Press = -2.5527269373935 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8404.8347 -8404.8347 -8489.585 -8489.585 327.99251 327.99251 23772.562 23772.562 -758.54431 -758.54431 22000 -8402.6131 -8402.6131 -8490.3726 -8490.3726 339.63816 339.63816 23778.614 23778.614 -1178.3673 -1178.3673 Loop time of 22.5753 on 1 procs for 1000 steps with 2000 atoms Performance: 3.827 ns/day, 6.271 hours/ns, 44.296 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.452 | 22.452 | 22.452 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019711 | 0.019711 | 0.019711 | 0.0 | 0.09 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.091791 | 0.091791 | 0.091791 | 0.0 | 0.41 Other | | 0.01195 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972.00 ave 2972 max 2972 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: 116888.0 ave 116888 max 116888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116888 Ave neighs/atom = 58.444000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076148761282, Press = 2.12456163723231 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8402.6131 -8402.6131 -8490.3726 -8490.3726 339.63816 339.63816 23778.614 23778.614 -1178.3673 -1178.3673 23000 -8407.0689 -8407.0689 -8492.7203 -8492.7203 331.47994 331.47994 23720.649 23720.649 2342.758 2342.758 Loop time of 22.5949 on 1 procs for 1000 steps with 2000 atoms Performance: 3.824 ns/day, 6.276 hours/ns, 44.258 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.474 | 22.474 | 22.474 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0196 | 0.0196 | 0.0196 | 0.0 | 0.09 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.090763 | 0.090763 | 0.090763 | 0.0 | 0.40 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 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: 116784.0 ave 116784 max 116784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116784 Ave neighs/atom = 58.392000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958064259977, Press = 0.675475297265946 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8407.0689 -8407.0689 -8492.7203 -8492.7203 331.47994 331.47994 23720.649 23720.649 2342.758 2342.758 24000 -8402.5982 -8402.5982 -8488.1003 -8488.1003 330.90195 330.90195 23768.88 23768.88 -282.96096 -282.96096 Loop time of 22.7477 on 1 procs for 1000 steps with 2000 atoms Performance: 3.798 ns/day, 6.319 hours/ns, 43.961 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.623 | 22.623 | 22.623 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023959 | 0.023959 | 0.023959 | 0.0 | 0.11 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.090478 | 0.090478 | 0.090478 | 0.0 | 0.40 Other | | 0.0106 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969.00 ave 2969 max 2969 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: 116848.0 ave 116848 max 116848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116848 Ave neighs/atom = 58.424000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913910233086, Press = -5.00732848928544 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8402.5982 -8402.5982 -8488.1003 -8488.1003 330.90195 330.90195 23768.88 23768.88 -282.96096 -282.96096 25000 -8404.4368 -8404.4368 -8489.2644 -8489.2644 328.29126 328.29126 23796.467 23796.467 -2362.3155 -2362.3155 Loop time of 21.9847 on 1 procs for 1000 steps with 2000 atoms Performance: 3.930 ns/day, 6.107 hours/ns, 45.486 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.865 | 21.865 | 21.865 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01961 | 0.01961 | 0.01961 | 0.0 | 0.09 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.089821 | 0.089821 | 0.089821 | 0.0 | 0.41 Other | | 0.01043 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 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: 116812.0 ave 116812 max 116812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116812 Ave neighs/atom = 58.406000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911363456709, Press = 1.25202303607374 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8404.4368 -8404.4368 -8489.2644 -8489.2644 328.29126 328.29126 23796.467 23796.467 -2362.3155 -2362.3155 26000 -8398.4938 -8398.4938 -8488.1106 -8488.1106 346.826 346.826 23754.471 23754.471 924.59415 924.59415 Loop time of 22.3427 on 1 procs for 1000 steps with 2000 atoms Performance: 3.867 ns/day, 6.206 hours/ns, 44.757 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.222 | 22.222 | 22.222 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019691 | 0.019691 | 0.019691 | 0.0 | 0.09 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.090195 | 0.090195 | 0.090195 | 0.0 | 0.40 Other | | 0.01057 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 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: 116798.0 ave 116798 max 116798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116798 Ave neighs/atom = 58.399000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.04817186893, Press = 2.27648869250478 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8398.4938 -8398.4938 -8488.1106 -8488.1106 346.826 346.826 23754.471 23754.471 924.59415 924.59415 27000 -8405.592 -8405.592 -8490.448 -8490.448 328.40149 328.40149 23737.628 23737.628 1459.1314 1459.1314 Loop time of 22.3891 on 1 procs for 1000 steps with 2000 atoms Performance: 3.859 ns/day, 6.219 hours/ns, 44.665 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.248 | 22.248 | 22.248 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020011 | 0.020011 | 0.020011 | 0.0 | 0.09 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11009 | 0.11009 | 0.11009 | 0.0 | 0.49 Other | | 0.01047 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970.00 ave 2970 max 2970 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: 116898.0 ave 116898 max 116898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116898 Ave neighs/atom = 58.449000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.123589011592, Press = -1.49028835441863 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8405.592 -8405.592 -8490.448 -8490.448 328.40149 328.40149 23737.628 23737.628 1459.1314 1459.1314 28000 -8402.5913 -8402.5913 -8487.7091 -8487.7091 329.41471 329.41471 23765.164 23765.164 -10.657553 -10.657553 Loop time of 22.5348 on 1 procs for 1000 steps with 2000 atoms Performance: 3.834 ns/day, 6.260 hours/ns, 44.376 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.403 | 22.403 | 22.403 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01961 | 0.01961 | 0.01961 | 0.0 | 0.09 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.10137 | 0.10137 | 0.10137 | 0.0 | 0.45 Other | | 0.0105 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 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: 116956.0 ave 116956 max 116956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116956 Ave neighs/atom = 58.478000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097850306634, Press = -0.827923890815721 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8402.5913 -8402.5913 -8487.7091 -8487.7091 329.41471 329.41471 23765.164 23765.164 -10.657553 -10.657553 29000 -8405.0892 -8405.0892 -8489.5273 -8489.5273 326.78417 326.78417 23753.893 23753.893 549.50042 549.50042 Loop time of 21.1973 on 1 procs for 1000 steps with 2000 atoms Performance: 4.076 ns/day, 5.888 hours/ns, 47.176 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 | 21.077 | 21.077 | 21.077 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019492 | 0.019492 | 0.019492 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090148 | 0.090148 | 0.090148 | 0.0 | 0.43 Other | | 0.01067 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 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: 116934.0 ave 116934 max 116934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116934 Ave neighs/atom = 58.467000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060617625039, Press = -0.84632150948311 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8405.0892 -8405.0892 -8489.5273 -8489.5273 326.78417 326.78417 23753.893 23753.893 549.50042 549.50042 30000 -8403.6284 -8403.6284 -8490.9687 -8490.9687 338.01602 338.01602 23769.82 23769.82 -824.11388 -824.11388 Loop time of 21.131 on 1 procs for 1000 steps with 2000 atoms Performance: 4.089 ns/day, 5.870 hours/ns, 47.324 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 | 21.011 | 21.011 | 21.011 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019672 | 0.019672 | 0.019672 | 0.0 | 0.09 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.089515 | 0.089515 | 0.089515 | 0.0 | 0.42 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 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: 116804.0 ave 116804 max 116804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116804 Ave neighs/atom = 58.402000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.022636930039, Press = -0.821745990924922 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8403.6284 -8403.6284 -8490.9687 -8490.9687 338.01602 338.01602 23769.82 23769.82 -824.11388 -824.11388 31000 -8401.3793 -8401.3793 -8486.7776 -8486.7776 330.50056 330.50056 23781.091 23781.091 -855.73499 -855.73499 Loop time of 21.0695 on 1 procs for 1000 steps with 2000 atoms Performance: 4.101 ns/day, 5.853 hours/ns, 47.462 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 | 20.95 | 20.95 | 20.95 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019417 | 0.019417 | 0.019417 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089353 | 0.089353 | 0.089353 | 0.0 | 0.42 Other | | 0.0103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 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: 116876.0 ave 116876 max 116876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116876 Ave neighs/atom = 58.438000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.014603291372, Press = 0.459028725757695 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8401.3793 -8401.3793 -8486.7776 -8486.7776 330.50056 330.50056 23781.091 23781.091 -855.73499 -855.73499 32000 -8404.9144 -8404.9144 -8492.1166 -8492.1166 337.48148 337.48148 23734.08 23734.08 1555.094 1555.094 Loop time of 21.2259 on 1 procs for 1000 steps with 2000 atoms Performance: 4.070 ns/day, 5.896 hours/ns, 47.112 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 | 21.105 | 21.105 | 21.105 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019588 | 0.019588 | 0.019588 | 0.0 | 0.09 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.090486 | 0.090486 | 0.090486 | 0.0 | 0.43 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969.00 ave 2969 max 2969 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: 116824.0 ave 116824 max 116824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116824 Ave neighs/atom = 58.412000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.013828993808, Press = 1.02684183155544 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8404.9144 -8404.9144 -8492.1166 -8492.1166 337.48148 337.48148 23734.08 23734.08 1555.094 1555.094 33000 -8399.6436 -8399.6436 -8487.2864 -8487.2864 339.18677 339.18677 23741.359 23741.359 1904.1364 1904.1364 Loop time of 21.4516 on 1 procs for 1000 steps with 2000 atoms Performance: 4.028 ns/day, 5.959 hours/ns, 46.617 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.331 | 21.331 | 21.331 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019709 | 0.019709 | 0.019709 | 0.0 | 0.09 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.090528 | 0.090528 | 0.090528 | 0.0 | 0.42 Other | | 0.0106 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2978.00 ave 2978 max 2978 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: 116862.0 ave 116862 max 116862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116862 Ave neighs/atom = 58.431000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060181963502, Press = -2.18578566270732 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8399.6436 -8399.6436 -8487.2864 -8487.2864 339.18677 339.18677 23741.359 23741.359 1904.1364 1904.1364 34000 -8405.8048 -8405.8048 -8490.5556 -8490.5556 327.9945 327.9945 23794.639 23794.639 -2551.5616 -2551.5616 Loop time of 20.9779 on 1 procs for 1000 steps with 2000 atoms Performance: 4.119 ns/day, 5.827 hours/ns, 47.669 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 | 20.858 | 20.858 | 20.858 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0195 | 0.0195 | 0.0195 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.089083 | 0.089083 | 0.089083 | 0.0 | 0.42 Other | | 0.01094 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2978.00 ave 2978 max 2978 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: 116974.0 ave 116974 max 116974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116974 Ave neighs/atom = 58.487000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152154776258, Press = -2.89810692731073 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8405.8048 -8405.8048 -8490.5556 -8490.5556 327.9945 327.9945 23794.639 23794.639 -2551.5616 -2551.5616 35000 -8402.9706 -8402.9706 -8489.5608 -8489.5608 335.11285 335.11285 23792.099 23792.099 -2162.8172 -2162.8172 Loop time of 21.0839 on 1 procs for 1000 steps with 2000 atoms Performance: 4.098 ns/day, 5.857 hours/ns, 47.430 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 | 20.964 | 20.964 | 20.964 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019272 | 0.019272 | 0.019272 | 0.0 | 0.09 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.089971 | 0.089971 | 0.089971 | 0.0 | 0.43 Other | | 0.01064 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 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: 116800.0 ave 116800 max 116800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116800 Ave neighs/atom = 58.400000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.134501083114, Press = 2.45780931005377 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8402.9706 -8402.9706 -8489.5608 -8489.5608 335.11285 335.11285 23792.099 23792.099 -2162.8172 -2162.8172 36000 -8408.0784 -8408.0784 -8492.737 -8492.737 327.63756 327.63756 23722.894 23722.894 2148.0608 2148.0608 Loop time of 21.1157 on 1 procs for 1000 steps with 2000 atoms Performance: 4.092 ns/day, 5.865 hours/ns, 47.358 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 | 20.996 | 20.996 | 20.996 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019468 | 0.019468 | 0.019468 | 0.0 | 0.09 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089352 | 0.089352 | 0.089352 | 0.0 | 0.42 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972.00 ave 2972 max 2972 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: 116858.0 ave 116858 max 116858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116858 Ave neighs/atom = 58.429000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.027732961796, Press = 0.243881080774256 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8408.0784 -8408.0784 -8492.737 -8492.737 327.63756 327.63756 23722.894 23722.894 2148.0608 2148.0608 37000 -8405.4734 -8405.4734 -8488.7176 -8488.7176 322.16342 322.16342 23758.801 23758.801 211.97718 211.97718 Loop time of 21.1469 on 1 procs for 1000 steps with 2000 atoms Performance: 4.086 ns/day, 5.874 hour80 hours/ns, 47.241 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 | 21.047 | 21.047 | 21.047 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019468 | 0.019468 | 0.019468 | 0.0 | 0.09 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090164 | 0.090164 | 0.090164 | 0.0 | 0.43 Other | | 0.01102 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 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: 116664.0 ave 116664 max 116664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116664 Ave neighs/atom = 58.332000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.651344017469, Press = -1.19960832531852 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8437.5593 -8437.5593 -8506.9816 -8506.9816 268.67129 268.67129 23742.17 23742.17 -2566.7592 -2566.7592 38000 -8434.2982 -8434.2982 -8504.7411 -8504.7411 272.62124 272.62124 23691.906 23691.906 1469.4238 1469.4238 Loop time of 20.8319 on 1 procs for 1000 steps with 2000 atoms Performance: 4.147 ns/day, 5.787 hours/ns, 48.003 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.712 | 20.712 | 20.712 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019388 | 0.019388 | 0.019388 | 0.0 | 0.09 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089368 | 0.089368 | 0.089368 | 0.0 | 0.43 Other | | 0.01066 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 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: 116616.0 ave 116616 max 116616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116616 Ave neighs/atom = 58.308000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.6769338813, Press = -3.08668930363936 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8434.2982 -8434.2982 -8504.7411 -8504.7411 272.62124 272.62124 23691.906 23691.906 1469.4238 1469.4238 39000 -8437.303 -8437.303 -8507.414 -8507.414 271.33693 271.33693 23689.303 23689.303 1206.1485 1206.1485 Loop time of 20.4629 on 1 procs for 1000 steps with 2000 atoms Performance: 4.222 ns/day, 5.684 hours/ns, 48.869 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 | 20.345 | 20.345 | 20.345 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018909 | 0.018909 | 0.018909 | 0.0 | 0.09 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088943 | 0.088943 | 0.088943 | 0.0 | 0.43 Other | | 0.0105 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 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: 116704.0 ave 116704 max 116704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116704 Ave neighs/atom = 58.352000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.749817418475, Press = 0.372687813943136 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8437.303 -8437.303 -8507.414 -8507.414 271.33693 271.33693 23689.303 23689.303 1206.1485 1206.1485 40000 -8435.7767 -8435.7767 -8506.0402 -8506.0402 271.92687 271.92687 23717.463 23717.463 -593.48923 -593.48923 Loop time of 20.0367 on 1 procs for 1000 steps with 2000 atoms Performance: 4.312 ns/day, 5.566 hours/ns, 49.908 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 | 19.92 | 19.92 | 19.92 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018724 | 0.018724 | 0.018724 | 0.0 | 0.09 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.087693 | 0.087693 | 0.087693 | 0.0 | 0.44 Other | | 0.0104 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 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: 116660.0 ave 116660 max 116660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116660 Ave neighs/atom = 58.330000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786226264376, Press = -0.912681552613064 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8435.7767 -8435.7767 -8506.0402 -8506.0402 271.92687 271.92687 23717.463 23717.463 -593.48923 -593.48923 41000 -8435.7206 -8435.7206 -8505.6504 -8505.6504 270.63555 270.63555 23707.37 23707.37 274.26146 274.26146 Loop time of 20.3507 on 1 procs for 1000 steps with 2000 atoms Performance: 4.246 ns/day, 5.653 hours/ns, 49.138 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 | 20.233 | 20.233 | 20.233 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018787 | 0.018787 | 0.018787 | 0.0 | 0.09 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.08853 | 0.08853 | 0.08853 | 0.0 | 0.44 Other | | 0.01051 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 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: 116632.0 ave 116632 max 116632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116632 Ave neighs/atom = 58.316000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.730912468011, Press = -1.7228580694296 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8435.7206 -8435.7206 -8505.6504 -8505.6504 270.63555 270.63555 23707.37 23707.37 274.26146 274.26146 42000 -8437.4155 -8437.4155 -8507.6487 -8507.6487 271.80996 271.80996 23686.917 23686.917 1368.3861 1368.3861 Loop time of 20.3083 on 1 procs for 1000 steps with 2000 atoms Performance: 4.254 ns/day, 5.641 hours/ns, 49.241 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 | 20.19 | 20.19 | 20.19 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018974 | 0.018974 | 0.018974 | 0.0 | 0.09 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.088987 | 0.088987 | 0.088987 | 0.0 | 0.44 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 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: 116628.0 ave 116628 max 116628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116628 Ave neighs/atom = 58.314000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.712320001474, Press = -0.384324232546001 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8437.4155 -8437.4155 -8507.6487 -8507.6487 271.80996 271.80996 23686.917 23686.917 1368.3861 1368.3861 43000 -8436.3201 -8436.3201 -8504.6761 -8504.6761 264.54503 264.54503 23753.81 23753.81 -2788.3318 -2788.3318 Loop time of 20.3301 on 1 procs for 1000 steps with 2000 atoms Performance: 4.250 ns/day, 5.647 hours/ns, 49.188 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 | 20.212 | 20.212 | 20.212 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018929 | 0.018929 | 0.018929 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088698 | 0.088698 | 0.088698 | 0.0 | 0.44 Other | | 0.01053 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 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: 116610.0 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.679994597109, Press = 0.490658802923933 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8436.3201 -8436.3201 -8504.6761 -8504.6761 264.54503 264.54503 23753.81 23753.81 -2788.3318 -2788.3318 44000 -8437.2777 -8437.2777 -8507.0823 -8507.0823 270.15095 270.15095 23715.991 23715.991 -637.20913 -637.20913 Loop time of 20.6026 on 1 procs for 1000 steps with 2000 atoms Performance: 4.194 ns/day, 5.723 hours/ns, 48.538 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 | 20.482 | 20.482 | 20.482 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019651 | 0.019651 | 0.019651 | 0.0 | 0.10 Output | 8.48e-05 | 8.48e-05 | 8.48e-05 | 0.0 | 0.00 Modify | 0.090254 | 0.090254 | 0.090254 | 0.0 | 0.44 Other | | 0.01086 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 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: 116646.0 ave 116646 max 116646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116646 Ave neighs/atom = 58.323000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.694998465134, Press = -3.03964355922222 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8437.2777 -8437.2777 -8507.0823 -8507.0823 270.15095 270.15095 23715.991 23715.991 -637.20913 -637.20913 45000 -8433.3463 -8433.3463 -8507.3908 -8507.3908 286.55982 286.55982 23691.41 23691.41 1193.6723 1193.6723 Loop time of 21.6096 on 1 procs for 1000 steps with 2000 atoms Performance: 3.998 ns/day, 6.003 hours/ns, 46.276 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 | 21.485 | 21.485 | 21.485 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020127 | 0.020127 | 0.020127 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.093458 | 0.093458 | 0.093458 | 0.0 | 0.43 Other | | 0.01146 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 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: 116552.0 ave 116552 max 116552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116552 Ave neighs/atom = 58.276000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.671644871924, Press = -0.559817793658682 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8433.3463 -8433.3463 -8507.3908 -8507.3908 286.55982 286.55982 23691.41 23691.41 1193.6723 1193.6723 46000 -8437.2697 -8437.2697 -8506.6996 -8506.6996 268.70088 268.70088 23714.018 23714.018 -482.11425 -482.11425 Loop time of 19.9927 on 1 procs for 1000 steps with 2000 atoms Performance: 4.322 ns/day, 5.554 hours/ns, 50.018 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 | 19.875 | 19.875 | 19.875 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019003 | 0.019003 | 0.019003 | 0.0 | 0.10 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.088602 | 0.088602 | 0.088602 | 0.0 | 0.44 Other | | 0.01036 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 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: 116608.0 ave 116608 max 116608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116608 Ave neighs/atom = 58.304000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711345234578, Press = 0.0650317027582249 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8437.2697 -8437.2697 -8506.6996 -8506.6996 268.70088 268.70088 23714.018 23714.018 -482.11425 -482.11425 47000 -8435.9209 -8435.9209 -8506.373 -8506.373 272.65697 272.65697 23727.741 23727.741 -1328.247 -1328.247 Loop time of 19.9855 on 1 procs for 1000 steps with 2000 atoms Performance: 4.323 ns/day, 5.552 hours/ns, 50.036 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 | 19.869 | 19.869 | 19.869 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.087594 | 0.087594 | 0.087594 | 0.0 | 0.44 Other | | 0.01032 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 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: 116648.0 ave 116648 max 116648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116648 Ave neighs/atom = 58.324000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.726788979439, Press = -1.93157177299376 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8435.9209 -8435.9209 -8506.373 -8506.373 272.65697 272.65697 23727.741 23727.741 -1328.247 -1328.247 48000 -8436.6192 -8436.6192 -8507.9311 -8507.9311 275.98463 275.98463 23668.357 23668.357 2751.8045 2751.8045 Loop time of 19.6898 on 1 procs for 1000 steps with 2000 atoms Performance: 4.388 ns/day, 5.469 hours/ns, 50.788 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 | 19.574 | 19.574 | 19.574 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018612 | 0.018612 | 0.018612 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.086773 | 0.086773 | 0.086773 | 0.0 | 0.44 Other | | 0.0103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 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: 116586.0 ave 116586 max 116586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116586 Ave neighs/atom = 58.293000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.723231981095, Press = -0.596602229890303 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8436.6192 -8436.6192 -8507.9311 -8507.9311 275.98463 275.98463 23668.357 23668.357 2751.8045 2751.8045 49000 -8435.3447 -8435.3447 -8505.1821 -8505.1821 270.27803 270.27803 23734.849 23734.849 -1597.8316 -1597.8316 Loop time of 20.1819 on 1 procs for 1000 steps with 2000 atoms Performance: 4.281 ns/day, 5.606 hours/ns, 49.549 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 | 20.064 | 20.064 | 20.064 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018851 | 0.018851 | 0.018851 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.088291 | 0.088291 | 0.088291 | 0.0 | 0.44 Other | | 0.01051 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 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: 116662.0 ave 116662 max 116662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116662 Ave neighs/atom = 58.331000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.743246401769, Press = 0.887523849066459 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8435.3447 -8435.3447 -8505.1821 -8505.1821 270.27803 270.27803 23734.849 23734.849 -1597.8316 -1597.8316 50000 -8439.567 -8439.567 -8507.9382 -8507.9382 264.60358 264.60358 23716.404 23716.404 -928.63166 -928.63166 Loop time of 20.3469 on 1 procs for 1000 steps with 2000 atoms Performance: 4.246 ns/day, 5.652 hours/ns, 49.148 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 | 20.228 | 20.228 | 20.228 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018858 | 0.018858 | 0.018858 | 0.0 | 0.09 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.089038 | 0.089038 | 0.089038 | 0.0 | 0.44 Other | | 0.0105 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 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: 116630.0 ave 116630 max 116630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116630 Ave neighs/atom = 58.315000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.710056406977, Press = -1.55172873366391 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8439.567 -8439.567 -8507.9382 -8507.9382 264.60358 264.60358 23716.404 23716.404 -928.63166 -928.63166 51000 -8436.1663 -8436.1663 -8505.3916 -8505.3916 267.9092 267.9092 23694.274 23694.274 1224.2796 1224.2796 Loop time of 20.1705 on 1 procs for 1000 steps with 2000 atoms Performance: 4.283 ns/day, 5.603 hours/ns, 49.577 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 | 20.053 | 20.053 | 20.053 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018773 | 0.018773 | 0.018773 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088253 | 0.088253 | 0.088253 | 0.0 | 0.44 Other | | 0.01056 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 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: 116600.0 ave 116600 max 116600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116600 Ave neighs/atom = 58.300000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.691956012988, Press = -0.821370954957898 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8436.1663 -8436.1663 -8505.3916 -8505.3916 267.9092 267.9092 23694.274 23694.274 1224.2796 1224.2796 52000 -8432.5985 -8432.5985 -8504.3256 -8504.3256 277.59139 277.59139 23718.678 23718.678 -195.36926 -195.36926 Loop time of 20.3398 on 1 procs for 1000 steps with 2000 atoms Performance: 4.248 ns/day, 5.650 hours/ns, 49.165 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.222 | 20.222 | 20.222 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018898 | 0.018898 | 0.018898 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.088448 | 0.088448 | 0.088448 | 0.0 | 0.43 Other | | 0.0105 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 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: 116690.0 ave 116690 max 116690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116690 Ave neighs/atom = 58.345000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.690083309615, Press = -0.0674565255193211 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8432.5985 -8432.5985 -8504.3256 -8504.3256 277.59139 277.59139 23718.678 23718.678 -195.36926 -195.36926 53000 -8437.0355 -8437.0355 -8507.0808 -8507.0808 271.08274 271.08274 23724.568 23724.568 -1220.4387 -1220.4387 Loop time of 20.1942 on 1 procs for 1000 steps with 2000 atoms Performance: 4.278 ns/day, 5.609 hours/ns, 49.519 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 | 20.077 | 20.077 | 20.077 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018751 | 0.018751 | 0.018751 | 0.0 | 0.09 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.088255 | 0.088255 | 0.088255 | 0.0 | 0.44 Other | | 0.01037 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 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: 116658.0 ave 116658 max 116658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116658 Ave neighs/atom = 58.329000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.734096139556, Press = -1.50168523835087 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8437.0355 -8437.0355 -8507.0808 -8507.0808 271.08274 271.08274 23724.568 23724.568 -1220.4387 -1220.4387 54000 -8433.9098 -8433.9098 -8505.7548 -8505.7548 278.04751 278.04751 23649.107 23649.107 4469.5219 4469.5219 Loop time of 19.9162 on 1 procs for 1000 steps with 2000 atoms Performance: 4.338 ns/day, 5.532 hours/ns, 50.210 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 | 19.794 | 19.794 | 19.794 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024074 | 0.024074 | 0.024074 | 0.0 | 0.12 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.087965 | 0.087965 | 0.087965 | 0.0 | 0.44 Other | | 0.01032 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 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: 116588.0 ave 116588 max 116588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116588 Ave neighs/atom = 58.294000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.793186971172, Press = -0.734430638868908 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8433.9098 -8433.9098 -8505.7548 -8505.7548 278.04751 278.04751 23649.107 23649.107 4469.5219 4469.5219 55000 -8437.6195 -8437.6195 -8507.8303 -8507.8303 271.72311 271.72311 23722.039 23722.039 -1242.7955 -1242.7955 Loop time of 20.2097 on 1 procs for 1000 steps with 2000 atoms Performance: 4.275 ns/day, 5.614 hours/ns, 49.481 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 | 20.092 | 20.092 | 20.092 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018912 | 0.018912 | 0.018912 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.088465 | 0.088465 | 0.088465 | 0.0 | 0.44 Other | | 0.01041 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 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: 116770.0 ave 116770 max 116770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116770 Ave neighs/atom = 58.385000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.809300189009, Press = 1.18521505929434 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8437.6195 -8437.6195 -8507.8303 -8507.8303 271.72311 271.72311 23722.039 23722.039 -1242.7955 -1242.7955 56000 -8435.9748 -8435.9748 -8508.3309 -8508.3309 280.02588 280.02588 23732.237 23732.237 -1955.4431 -1955.4431 Loop time of 20.3842 on 1 procs for 1000 steps with 2000 atoms Performance: 4.239 ns/day, 5.662 hours/ns, 49.058 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.263 | 20.263 | 20.263 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.091096 | 0.091096 | 0.091096 | 0.0 | 0.45 Other | | 0.01065 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 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: 116672.0 ave 116672 max 116672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116672 Ave neighs/atom = 58.336000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.826665770833, Press = -1.34326155740172 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8435.9748 -8435.9748 -8508.3309 -8508.3309 280.02588 280.02588 23732.237 23732.237 -1955.4431 -1955.4431 57000 -8437.0155 -8437.0155 -8506.6788 -8506.6788 269.60429 269.60429 23676.274 23676.274 2340.9495 2340.9495 Loop time of 19.9399 on 1 procs for 1000 steps with 2000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.151 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.824 | 19.824 | 19.824 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 0.09 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.087359 | 0.087359 | 0.087359 | 0.0 | 0.44 Other | | 0.01047 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 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: 116570.0 ave 116570 max 116570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116570 Ave neighs/atom = 58.285000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.769679391106, Press = -0.657862785770005 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8437.0155 -8437.0155 -8506.6788 -8506.6788 269.60429 269.60429 23676.274 23676.274 2340.9495 2340.9495 58000 -8438.4609 -8438.4609 -8506.4643 -8506.4643 263.18006 263.18006 23717.757 23717.757 -796.36634 -796.36634 Loop time of 20.0805 on 1 procs for 1000 steps with 2000 atoms Performance: 4.303 ns/day, 5.578 hours/ns, 49.800 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 | 19.963 | 19.963 | 19.963 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.088039 | 0.088039 | 0.088039 | 0.0 | 0.44 Other | | 0.0103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970.00 ave 2970 max 2970 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: 116626.0 ave 116626 max 116626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116626 Ave neighs/atom = 58.313000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.772019074606, Press = 0.240148766098435 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8438.4609 -8438.4609 -8506.4643 -8506.4643 263.18006 263.18006 23717.757 23717.757 -796.36634 -796.36634 59000 -8432.217 -8432.217 -8502.7324 -8502.7324 272.90206 272.90206 23723.547 23723.547 -490.50798 -490.50798 Loop time of 20.1492 on 1 procs for 1000 steps with 2000 atoms Performance: 4.288 ns/day, 5.597 hours/ns, 49.630 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 | 20.032 | 20.032 | 20.032 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018598 | 0.018598 | 0.018598 | 0.0 | 0.09 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.088125 | 0.088125 | 0.088125 | 0.0 | 0.44 Other | | 0.01046 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 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: 116692.0 ave 116692 max 116692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116692 Ave neighs/atom = 58.346000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.801390138695, Press = -0.864941137643728 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8432.217 -8432.217 -8502.7324 -8502.7324 272.90206 272.90206 23723.547 23723.547 -490.50798 -490.50798 60000 -8435.5532 -8435.5532 -8505.864 -8505.864 272.11013 272.11013 23699.256 23699.256 795.76281 795.76281 Loop time of 20.1278 on 1 procs for 1000 steps with 2000 atoms Performance: 4.293 ns/day, 5.591 hours/ns, 49.683 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 | 20.01 | 20.01 | 20.01 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018657 | 0.018657 | 0.018657 | 0.0 | 0.09 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.088263 | 0.088263 | 0.088263 | 0.0 | 0.44 Other | | 0.01046 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 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: 116672.0 ave 116672 max 116672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116672 Ave neighs/atom = 58.336000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.81762719522, Press = -0.559457843935132 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8435.5532 -8435.5532 -8505.864 -8505.864 272.11013 272.11013 23699.256 23699.256 795.76281 795.76281 61000 -8439.1688 -8439.1688 -8509.7058 -8509.7058 272.98551 272.98551 23698.596 23698.596 110.49658 110.49658 Loop time of 19.9392 on 1 procs for 1000 steps with 2000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.152 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 | 19.822 | 19.822 | 19.822 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018685 | 0.018685 | 0.018685 | 0.0 | 0.09 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.087721 | 0.087721 | 0.087721 | 0.0 | 0.44 Other | | 0.01043 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 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: 116682.0 ave 116682 max 116682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116682 Ave neighs/atom = 58.341000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802135889765, Press = -0.209887653153187 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8439.1688 -8439.1688 -8509.7058 -8509.7058 272.98551 272.98551 23698.596 23698.596 110.49658 110.49658 62000 -8434.9976 -8434.9976 -8505.5712 -8505.5712 273.12734 273.12734 23719.212 23719.212 -504.98307 -504.98307 Loop time of 20.1613 on 1 procs for 1000 steps with 2000 atoms Performance: 4.285 ns/day, 5.600 hours/ns, 49.600 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 | 20.043 | 20.043 | 20.043 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018829 | 0.018829 | 0.018829 | 0.0 | 0.09 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.088472 | 0.088472 | 0.088472 | 0.0 | 0.44 Other | | 0.01052 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 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: 116580.0 ave 116580 max 116580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116580 Ave neighs/atom = 58.290000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.781599589821, Press = -0.647810079657468 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8434.9976 -8434.9976 -8505.5712 -8505.5712 273.12734 273.12734 23719.212 23719.212 -504.98307 -504.98307 63000 -8439.2467 -8439.2467 -8509.7984 -8509.7984 273.04239 273.04239 23677.086 23677.086 1626.7661 1626.7661 Loop time of 20.148 on 1 procs for 1000 steps with 2000 atoms Performance: 4.288 ns/day, 5.597 hours/ns, 49.633 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 | 20.031 | 20.031 | 20.031 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 0.09 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.088112 | 0.088112 | 0.088112 | 0.0 | 0.44 Other | | 0.01038 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 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: 116694.0 ave 116694 max 116694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116694 Ave neighs/atom = 58.347000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.754617587031, Press = -1.27873940179066 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8439.2467 -8439.2467 -8509.7984 -8509.7984 273.04239 273.04239 23677.086 23677.086 1626.7661 1626.7661 64000 -8435.0602 -8435.0602 -8507.2568 -8507.2568 279.40832 279.40832 23699.274 23699.274 596.29274 596.29274 Loop time of 20.2408 on 1 procs for 1000 steps with 2000 atoms Performance: 4.269 ns/day, 5.622 hours/ns, 49.405 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 | 20.123 | 20.123 | 20.123 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018975 | 0.018975 | 0.018975 | 0.0 | 0.09 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.088455 | 0.088455 | 0.088455 | 0.0 | 0.44 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 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: 116660.0 ave 116660 max 116660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116660 Ave neighs/atom = 58.330000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.725230725427, Press = 0.525726151206259 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8435.0602 -8435.0602 -8507.2568 -8507.2568 279.40832 279.40832 23699.274 23699.274 596.29274 596.29274 65000 -8437.5503 -8437.5503 -8506.5774 -8506.5774 267.1417 267.1417 23750.282 23750.282 -2971.605 -2971.605 Loop time of 20.2505 on 1 procs for 1000 steps with 2000 atoms Performance: 4.267 ns/day, 5.625 hours/ns, 49.381 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.132 | 20.132 | 20.132 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018876 | 0.018876 | 0.018876 | 0.0 | 0.09 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.0887 | 0.0887 | 0.0887 | 0.0 | 0.44 Other | | 0.01058 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 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: 116696.0 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.725353106654, Press = -0.289031414204797 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8437.5503 -8437.5503 -8506.5774 -8506.5774 267.1417 267.1417 23750.282 23750.282 -2971.605 -2971.605 66000 -8436.4736 -8436.4736 -8507.4326 -8507.4326 274.6187 274.6187 23702.416 23702.416 228.47484 228.47484 Loop time of 20.1589 on 1 procs for 1000 steps with 2000 atoms Performance: 4.286 ns/day, 5.600 hours/ns, 49.606 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 | 20.042 | 20.042 | 20.042 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018658 | 0.018658 | 0.018658 | 0.0 | 0.09 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.088177 | 0.088177 | 0.088177 | 0.0 | 0.44 Other | | 0.01039 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 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: 116570.0 ave 116570 max 116570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116570 Ave neighs/atom = 58.285000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.728763898912, Press = -1.28981551525197 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8436.4736 -8436.4736 -8507.4326 -8507.4326 274.6187 274.6187 23702.416 23702.416 228.47484 228.47484 67000 -8438.3162 -8438.3162 -8507.3212 -8507.3212 267.05649 267.05649 23692.647 23692.647 1010.5242 1010.5242 Loop time of 20.0744 on 1 procs for 1000 steps with 2000 atoms Performance: 4.304 ns/day, 5.576 hours/ns, 49.815 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 | 19.957 | 19.957 | 19.957 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01885 | 0.01885 | 0.01885 | 0.0 | 0.09 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.087776 | 0.087776 | 0.087776 | 0.0 | 0.44 Other | | 0.01037 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 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: 116638.0 ave 116638 max 116638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116638 Ave neighs/atom = 58.319000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.691983427928, Press = -0.131289265696778 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8438.3162 -8438.3162 -8507.3212 -8507.3212 267.05649 267.05649 23692.647 23692.647 1010.5242 1010.5242 68000 -8437.8555 -8437.8555 -8505.878 -8505.878 263.25402 263.25402 23716.058 23716.058 -539.57961 -539.57961 Loop time of 20.0952 on 1 procs for 1000 steps with 2000 atoms Performance: 4.300 ns/day, 5.582 hours/ns, 49.763 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 | 19.977 | 19.977 | 19.977 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018882 | 0.018882 | 0.018882 | 0.0 | 0.09 Output | 6.96e-05 | 6.96e-05 | 6.96e-05 | 0.0 | 0.00 Modify | 0.088481 | 0.088481 | 0.088481 | 0.0 | 0.44 Other | | 0.0104 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 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: 116702.0 ave 116702 max 116702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116702 Ave neighs/atom = 58.351000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.691012893017, Press = -0.502061324915656 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8437.8555 -8437.8555 -8505.878 -8505.878 263.25402 263.25402 23716.058 23716.058 -539.57961 -539.57961 69000 -8435.9846 -8435.9846 -8506.2605 -8506.2605 271.97505 271.97505 23696.917 23696.917 935.32426 935.32426 Loop time of 20.0969 on 1 procs for 1000 steps with 2000 atoms Performance: 4.299 ns/day, 5.582 hours/ns, 49.759 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.98 | 19.98 | 19.98 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018918 | 0.018918 | 0.018918 | 0.0 | 0.09 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.087771 | 0.087771 | 0.087771 | 0.0 | 0.44 Other | | 0.01043 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 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: 116664.0 ave 116664 max 116664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116664 Ave neighs/atom = 58.332000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.70433089748, Press = -1.07619651062314 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8435.9846 -8435.9846 -8506.2605 -8506.2605 271.97505 271.97505 23696.917 23696.917 935.32426 935.32426 70000 -8437.6107 -8437.6107 -8507.1401 -8507.1401 269.08616 269.08616 23666.04 23666.04 2873.6145 2873.6145 Loop time of 19.8557 on 1 procs for 1000 steps with 2000 atoms Performance: 4.351 ns/day, 5.515 hours/ns, 50.363 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 | 19.739 | 19.739 | 19.739 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018622 | 0.018622 | 0.018622 | 0.0 | 0.09 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.087308 | 0.087308 | 0.087308 | 0.0 | 0.44 Other | | 0.01029 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 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: 116638.0 ave 116638 max 116638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116638 Ave neighs/atom = 58.319000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711982067938, Press = 0.881131975387745 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8437.6107 -8437.6107 -8507.1401 -8507.1401 269.08616 269.08616 23666.04 23666.04 2873.6145 2873.6145 71000 -8434.6643 -8434.6643 -8506.005 -8506.005 276.09561 276.09561 23758.796 23758.796 -3406.0901 -3406.0901 Loop time of 20.1212 on 1 procs for 1000 steps with 2000 atoms Performance: 4.294 ns/day, 5.589 hours/ns, 49.699 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 | 20.004 | 20.004 | 20.004 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 0.09 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088205 | 0.088205 | 0.088205 | 0.0 | 0.44 Other | | 0.01043 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 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: 116706.0 ave 116706 max 116706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116706 Ave neighs/atom = 58.353000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.736021338234, Press = -0.18782172465994 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8434.6643 -8434.6643 -8506.005 -8506.005 276.09561 276.09561 23758.796 23758.796 -3406.0901 -3406.0901 72000 -8438.7199 -8438.7199 -8508.6392 -8508.6392 270.59502 270.59502 23698.536 23698.536 408.65288 408.65288 Loop time of 19.8744 on 1 procs for 1000 steps with 2000 atoms Performance: 4.347 ns/day, 5.521 hours/ns, 50.316 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 | 19.758 | 19.758 | 19.758 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01869 | 0.01869 | 0.01869 | 0.0 | 0.09 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.087011 | 0.087011 | 0.087011 | 0.0 | 0.44 Other | | 0.01029 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 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: 116610.0 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.739486385904, Press = -1.04471013463442 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8438.7199 -8438.7199 -8508.6392 -8508.6392 270.59502 270.59502 23698.536 23698.536 408.65288 408.65288 73000 -8436.1924 -8436.1924 -8508.5341 -8508.5341 279.97006 279.97006 23693.007 23693.007 826.37334 826.37334 Loop time of 20.2953 on 1 procs for 1000 steps with 2000 atoms Performance: 4.257 ns/day, 5.638 hours/ns, 49.272 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 | 20.178 | 20.178 | 20.178 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018729 | 0.018729 | 0.018729 | 0.0 | 0.09 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.088485 | 0.088485 | 0.088485 | 0.0 | 0.44 Other | | 0.01048 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 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: 116614.0 ave 116614 max 116614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116614 Ave neighs/atom = 58.307000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.765677009466, Press = -0.179516807298056 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8436.1924 -8436.1924 -8508.5341 -8508.5341 279.97006 279.97006 23693.007 23693.007 826.37334 826.37334 74000 -8436.4594 -8436.4594 -8506.8279 -8506.8279 272.33308 272.33308 23723.316 23723.316 -1033.1461 -1033.1461 Loop time of 19.9948 on 1 procs for 1000 steps with 2000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.013 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 | 19.878 | 19.878 | 19.878 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018638 | 0.018638 | 0.018638 | 0.0 | 0.09 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.087899 | 0.087899 | 0.087899 | 0.0 | 0.44 Other | | 0.01052 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 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: 116666.0 ave 116666 max 116666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116666 Ave neighs/atom = 58.333000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789048389496, Press = -0.300465281696564 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8436.4594 -8436.4594 -8506.8279 -8506.8279 272.33308 272.33308 23723.316 23723.316 -1033.1461 -1033.1461 75000 -8435.5121 -8435.5121 -8506.269 -8506.269 273.83654 273.83654 23707.463 23707.463 225.31337 225.31337 Loop time of 20.1207 on 1 procs for 1000 steps with 2000 atoms Performance: 4.294 ns/day, 5.589 hours/ns, 49.700 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 | 20.003 | 20.003 | 20.003 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0187 | 0.0187 | 0.0187 | 0.0 | 0.09 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.088045 | 0.088045 | 0.088045 | 0.0 | 0.44 Other | | 0.01055 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 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: 116604.0 ave 116604 max 116604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116604 Ave neighs/atom = 58.302000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831563586267, Press = -1.58457548950801 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8435.5121 -8435.5121 -8506.269 -8506.269 273.83654 273.83654 23707.463 23707.463 225.31337 225.31337 76000 -8434.6936 -8434.6936 -8505.0379 -8505.0379 272.23992 272.23992 23661.031 23661.031 3780.5675 3780.5675 Loop time of 20.2807 on 1 procs for 1000 steps with 2000 atoms Performance: 4.260 ns/day, 5.634 hours/ns, 49.308 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 | 20.163 | 20.163 | 20.163 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019168 | 0.019168 | 0.019168 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.088488 | 0.088488 | 0.088488 | 0.0 | 0.44 Other | | 0.01043 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 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: 116632.0 ave 116632 max 116632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116632 Ave neighs/atom = 58.316000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846006069362, Press = 0.432825656592356 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8434.6936 -8434.6936 -8505.0379 -8505.0379 272.23992 272.23992 23661.031 23661.031 3780.5675 3780.5675 77000 -8434.6718 -8434.6718 -8505.3064 -8505.3064 273.36304 273.36304 23736.978 23736.978 -1776.6048 -1776.6048 Loop time of 19.8726 on 1 procs for 1000 steps with 2000 atoms Performance: 4.348 ns/day, 5.520 hours/ns, 50.321 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 | 19.756 | 19.756 | 19.756 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018611 | 0.018611 | 0.018611 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.087844 | 0.087844 | 0.087844 | 0.0 | 0.44 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 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: 116740.0 ave 116740 max 116740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116740 Ave neighs/atom = 58.370000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895874553696, Press = 0.208687033827829 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8434.6718 -8434.6718 -8505.3064 -8505.3064 273.36304 273.36304 23736.978 23736.978 -1776.6048 -1776.6048 78000 -8436.3971 -8436.3971 -8506.2209 -8506.2209 270.22512 270.22512 23709.358 23709.358 96.122572 96.122572 Loop time of 20.3018 on 1 procs for 1000 steps with 2000 atoms Performance: 4.256 ns/day, 5.639 hours/ns, 49.257 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 | 20.184 | 20.184 | 20.184 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018842 | 0.018842 | 0.018842 | 0.0 | 0.09 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.088394 | 0.088394 | 0.088394 | 0.0 | 0.44 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 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: 116642.0 ave 116642 max 116642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116642 Ave neighs/atom = 58.321000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910045046007, Press = -0.946902102718501 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8436.3971 -8436.3971 -8506.2209 -8506.2209 270.22512 270.22512 23709.358 23709.358 96.122572 96.122572 79000 -8436.5096 -8436.5096 -8506.9857 -8506.9857 272.74985 272.74985 23685.919 23685.919 1662.7156 1662.7156 Loop time of 20.4275 on 1 procs for 1000 steps with 2000 atoms Performance: 4.230 ns/day, 5.674 hours/ns, 48.954 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 | 20.309 | 20.309 | 20.309 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019015 | 0.019015 | 0.019015 | 0.0 | 0.09 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.088721 | 0.088721 | 0.088721 | 0.0 | 0.43 Other | | 0.01051 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 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: 116624.0 ave 116624 max 116624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116624 Ave neighs/atom = 58.312000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915246385184, Press = -0.196353516820051 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8436.5096 -8436.5096 -8506.9857 -8506.9857 272.74985 272.74985 23685.919 23685.919 1662.7156 1662.7156 80000 -8438.5211 -8438.5211 -8506.0729 -8506.0729 261.43241 261.43241 23712.343 23712.343 -226.0232 -226.0232 Loop time of 20.4213 on 1 procs for 1000 steps with 2000 atoms Performance: 4.231 ns/day, 5.673 hours/ns, 48.968 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 | 20.303 | 20.303 | 20.303 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 0.09 Output | 2.12e-05 | 2.12e-05 | 2.12e-05 | 0.0 | 0.00 Modify | 0.088618 | 0.088618 | 0.088618 | 0.0 | 0.43 Other | | 0.01044 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 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: 116630.0 ave 116630 max 116630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116630 Ave neighs/atom = 58.315000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911542746328, Press = 0.122079852535706 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8438.5211 -8438.5211 -8506.0729 -8506.0729 261.43241 261.43241 23712.343 23712.343 -226.0232 -226.0232 81000 -8434.057 -8434.057 -8508.9256 -8508.9256 289.74909 289.74909 23731.661 23731.661 -1866.8089 -1866.8089 Loop time of 19.9814 on 1 procs for 1000 steps with 2000 atoms Performance: 4.324 ns/day, 5.550 hours/ns, 50.046 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 | 19.864 | 19.864 | 19.864 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018807 | 0.018807 | 0.018807 | 0.0 | 0.09 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.087789 | 0.087789 | 0.087789 | 0.0 | 0.44 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 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: 116662.0 ave 116662 max 116662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116662 Ave neighs/atom = 58.331000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915172515758, Press = -0.9664654925114 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8434.057 -8434.057 -8508.9256 -8508.9256 289.74909 289.74909 23731.661 23731.661 -1866.8089 -1866.8089 82000 -8437.5268 -8437.5268 -8507.4467 -8507.4467 270.59744 270.59744 23670.181 23670.181 2602.3106 2602.3106 Loop time of 19.7904 on 1 procs for 1000 steps with 2000 atoms Performance: 4.366 ns/day, 5.497 hours/ns, 50.530 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.674 | 19.674 | 19.674 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018714 | 0.018714 | 0.018714 | 0.0 | 0.09 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.087308 | 0.087308 | 0.087308 | 0.0 | 0.44 Other | | 0.01024 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 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: 116582.0 ave 116582 max 116582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116582 Ave neighs/atom = 58.291000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.926506180534, Press = -0.448019066351645 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8437.5268 -8437.5268 -8507.4467 -8507.4467 270.59744 270.59744 23670.181 23670.181 2602.3106 2602.3106 83000 -8435.5099 -8435.5099 -8507.4377 -8507.4377 278.36819 278.36819 23712.598 23712.598 -405.07133 -405.07133 Loop time of 19.9445 on 1 procs for 1000 steps with 2000 atoms Performance: 4.332 ns/day, 5.540 hours/ns, 50.139 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 | 19.827 | 19.827 | 19.827 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018809 | 0.018809 | 0.018809 | 0.0 | 0.09 Output | 5.89e-05 | 5.89e-05 | 5.89e-05 | 0.0 | 0.00 Modify | 0.087702 | 0.087702 | 0.087702 | 0.0 | 0.44 Other | | 0.0104 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 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: 116658.0 ave 116658 max 116658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116658 Ave neighs/atom = 58.329000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951635644313, Press = 0.485288741601348 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8435.5099 -8435.5099 -8507.4377 -8507.4377 278.36819 278.36819 23712.598 23712.598 -405.07133 -405.07133 84000 -8438.3534 -8438.3534 -8507.5643 -8507.5643 267.85332 267.85332 23722.087 23722.087 -1233.8758 -1233.8758 Loop time of 19.8751 on 1 procs for 1000 steps with 2000 atoms Performance: 4.347 ns/day, 5.521 hours/ns, 50.314 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 | 19.759 | 19.759 | 19.759 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01854 | 0.01854 | 0.01854 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.087689 | 0.087689 | 0.087689 | 0.0 | 0.44 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 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: 116616.0 ave 116616 max 116616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116616 Ave neighs/atom = 58.308000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976577384886, Press = -0.792887089144228 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8438.3534 -8438.3534 -8507.5643 -8507.5643 267.85332 267.85332 23722.087 23722.087 -1233.8758 -1233.8758 85000 -8434.2672 -8434.2672 -8504.8886 -8504.8886 273.31179 273.31179 23706.105 23706.105 509.81954 509.81954 Loop time of 19.8972 on 1 procs for 1000 steps with 2000 atoms Performance: 4.342 ns/day, 5.527 hours/ns, 50.258 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.781 | 19.781 | 19.781 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018544 | 0.018544 | 0.018544 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087427 | 0.087427 | 0.087427 | 0.0 | 0.44 Other | | 0.01038 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 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: 116634.0 ave 116634 max 116634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116634 Ave neighs/atom = 58.317000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.973937530018, Press = -0.420270649182823 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8434.2672 -8434.2672 -8504.8886 -8504.8886 273.31179 273.31179 23706.105 23706.105 509.81954 509.81954 86000 -8436.2527 -8436.2527 -8506.5773 -8506.5773 272.16362 272.16362 23712.208 23712.208 -222.38372 -222.38372 Loop time of 20.0053 on 1 procs for 1000 steps with 2000 atoms Performance: 4.319 ns/day, 5.557 hours/ns, 49.987 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 | 19.888 | 19.888 | 19.888 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018814 | 0.018814 | 0.018814 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.087712 | 0.087712 | 0.087712 | 0.0 | 0.44 Other | | 0.01035 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 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: 116686.0 ave 116686 max 116686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116686 Ave neighs/atom = 58.343000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.990602708094, Press = -0.207714325115386 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8436.2527 -8436.2527 -8506.5773 -8506.5773 272.16362 272.16362 23712.208 23712.208 -222.38372 -222.38372 87000 -8432.324 -8432.324 -8504.786 -8504.786 280.43566 280.43566 23722.776 23722.776 -630.89182 -630.89182 Loop time of 20.0633 on 1 procs for 1000 steps with 2000 atoms Performance: 4.306 ns/day, 5.573 hours/ns, 49.842 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 | 19.946 | 19.946 | 19.946 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 0.09 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.087879 | 0.087879 | 0.087879 | 0.0 | 0.44 Other | | 0.01035 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 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: 116630.0 ave 116630 max 116630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116630 Ave neighs/atom = 58.315000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000881888249, Press = -0.499704039224518 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8432.324 -8432.324 -8504.786 -8504.786 280.43566 280.43566 23722.776 23722.776 -630.89182 -630.89182 88000 -8436.3154 -8436.3154 -8507.6694 -8507.6694 276.14722 276.14722 23683.82 23683.82 1539.5773 1539.5773 Loop time of 19.8783 on 1 procs for 1000 steps with 2000 atoms Performance: 4.346 ns/day, 5.522 hours/ns, 50.306 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 | 19.762 | 19.762 | 19.762 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018767 | 0.018767 | 0.018767 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.087468 | 0.087468 | 0.087468 | 0.0 | 0.44 Other | | 0.01028 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 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: 116688.0 ave 116688 max 116688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116688 Ave neighs/atom = 58.344000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.036071295238, Press = -0.523336964572486 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8436.3154 -8436.3154 -8507.6694 -8507.6694 276.14722 276.14722 23683.82 23683.82 1539.5773 1539.5773 89000 -8435.0466 -8435.0466 -8506.1812 -8506.1812 275.29831 275.29831 23712.501 23712.501 -273.60252 -273.60252 Loop time of 19.8485 on 1 procs for 1000 steps with 2000 atoms Performance: 4.353 ns/day, 5.513 hours/ns, 50.382 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 | 19.732 | 19.732 | 19.732 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018618 | 0.018618 | 0.018618 | 0.0 | 0.09 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.087199 | 0.087199 | 0.087199 | 0.0 | 0.44 Other | | 0.01036 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 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: 116700.0 ave 116700 max 116700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116700 Ave neighs/atom = 58.350000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.032290580743, Press = 0.335772519535411 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8435.0466 -8435.0466 -8506.1812 -8506.1812 275.29831 275.29831 23712.501 23712.501 -273.60252 -273.60252 90000 -8436.4625 -8436.4625 -8506.6587 -8506.6587 271.66645 271.66645 23736.181 23736.181 -2024.4241 -2024.4241 Loop time of 19.8335 on 1 procs for 1000 steps with 2000 atoms Performance: 4.356 ns/day, 5.509 hours/ns, 50.420 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 | 19.713 | 19.713 | 19.713 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018433 | 0.018433 | 0.018433 | 0.0 | 0.09 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.092104 | 0.092104 | 0.092104 | 0.0 | 0.46 Other | | 0.01025 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 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: 116644.0 ave 116644 max 116644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116644 Ave neighs/atom = 58.322000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.044532257842, Press = -0.88593077929115 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8436.4625 -8436.4625 -8506.6587 -8506.6587 271.66645 271.66645 23736.181 23736.181 -2024.4241 -2024.4241 91000 -8433.3091 -8433.3091 -8505.9208 -8505.9208 281.01486 281.01486 23684.861 23684.861 1827.744 1827.744 Loop time of 20.0321 on 1 procs for 1000 steps with 2000 atoms Performance: 4.313 ns/day, 5.564 hours/ns, 49.920 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 | 19.916 | 19.916 | 19.916 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018605 | 0.018605 | 0.018605 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.087387 | 0.087387 | 0.087387 | 0.0 | 0.44 Other | | 0.01037 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 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: 116580.0 ave 116580 max 116580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116580 Ave neighs/atom = 58.290000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.046925244947, Press = -0.817539686509826 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8433.3091 -8433.3091 -8505.9208 -8505.9208 281.01486 281.01486 23684.861 23684.861 1827.744 1827.744 92000 -8437.9601 -8437.9601 -8508.2807 -8508.2807 272.14817 272.14817 23696.085 23696.085 568.85696 568.85696 Loop time of 19.952 on 1 procs for 1000 steps with 2000 atoms Performance: 4.330 ns/day, 5.542 hours/ns, 50.120 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 | 19.835 | 19.835 | 19.835 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018741 | 0.018741 | 0.018741 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088036 | 0.088036 | 0.088036 | 0.0 | 0.44 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 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: 116708.0 ave 116708 max 116708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116708 Ave neighs/atom = 58.354000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.060328268607, Press = 0.468251821148574 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8437.9601 -8437.9601 -8508.2807 -8508.2807 272.14817 272.14817 23696.085 23696.085 568.85696 568.85696 93000 -8434.4389 -8434.4389 -8504.4377 -8504.4377 270.9025 270.9025 23748.772 23748.772 -2427.8446 -2427.8446 Loop time of 19.7934 on 1 procs for 1000 steps with 2000 atoms Performance: 4.365 ns/day, 5.498 hours/ns, 50.522 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 | 19.677 | 19.677 | 19.677 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018689 | 0.018689 | 0.018689 | 0.0 | 0.09 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.087032 | 0.087032 | 0.087032 | 0.0 | 0.44 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 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: 116680.0 ave 116680 max 116680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116680 Ave neighs/atom = 58.340000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.069539204018, Press = -0.541541051392384 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8434.4389 -8434.4389 -8504.4377 -8504.4377 270.9025 270.9025 23748.772 23748.772 -2427.8446 -2427.8446 94000 -8436.8641 -8436.8641 -8508.8176 -8508.8176 278.46751 278.46751 23697.345 23697.345 508.66813 508.66813 Loop time of 19.7507 on 1 procs for 1000 steps with 2000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.631 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.635 | 19.635 | 19.635 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018694 | 0.018694 | 0.018694 | 0.0 | 0.09 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.086641 | 0.086641 | 0.086641 | 0.0 | 0.44 Other | | 0.0103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 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: 116672.0 ave 116672 max 116672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116672 Ave neighs/atom = 58.336000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.082021961507, Press = -0.922138580402043 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8436.8641 -8436.8641 -8508.8176 -8508.8176 278.46751 278.46751 23697.345 23697.345 508.66813 508.66813 95000 -8431.3625 -8431.3625 -8504.0476 -8504.0476 281.29879 281.29879 23706.519 23706.519 620.16191 620.16191 Loop time of 19.5981 on 1 procs for 1000 steps with 2000 atoms Performance: 4.409 ns/day, 5.444 hours/ns, 51.025 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 | 19.483 | 19.483 | 19.483 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 0.09 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.086697 | 0.086697 | 0.086697 | 0.0 | 0.44 Other | | 0.01021 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 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: 116614.0 ave 116614 max 116614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116614 Ave neighs/atom = 58.307000 Neighbor list builds = 0 Dangerous builds = 0 23708.0318796446 LAMMPS calculation completed