LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.465590 31.465590 31.465590) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 31153.5557782513 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13549.42 -13549.42 -13620 -13620 273.15 273.15 31153.556 31153.556 2419.8695 2419.8695 1000 -13477.19 -13477.19 -13555.159 -13555.159 301.74637 301.74637 31261.825 31261.825 2457.9577 2457.9577 Loop time of 29.5923 on 1 procs for 1000 steps with 2000 atoms Performance: 2.920 ns/day, 8.220 hours/ns, 33.793 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.447 | 29.447 | 29.447 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02599 | 0.02599 | 0.02599 | 0.0 | 0.09 Output | 5.05e-05 | 5.05e-05 | 5.05e-05 | 0.0 | 0.00 Modify | 0.10527 | 0.10527 | 0.10527 | 0.0 | 0.36 Other | | 0.01387 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13477.19 -13477.19 -13555.159 -13555.159 301.74637 301.74637 31261.825 31261.825 2457.9577 2457.9577 2000 -13475.798 -13475.798 -13547.037 -13547.037 275.70329 275.70329 31271.943 31271.943 2975.2488 2975.2488 Loop time of 31.4694 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.742 hours/ns, 31.777 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.346 | 31.346 | 31.346 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026334 | 0.026334 | 0.026334 | 0.0 | 0.08 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.085532 | 0.085532 | 0.085532 | 0.0 | 0.27 Other | | 0.01128 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133752.0 ave 133752 max 133752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133752 Ave neighs/atom = 66.876000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13475.798 -13475.798 -13547.037 -13547.037 275.70329 275.70329 31271.943 31271.943 2975.2488 2975.2488 3000 -13478.957 -13478.957 -13547.341 -13547.341 264.65222 264.65222 31278.949 31278.949 1881.5975 1881.5975 Loop time of 32.7021 on 1 procs for 1000 steps with 2000 atoms Performance: 2.642 ns/day, 9.084 hours/ns, 30.579 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.565 | 32.565 | 32.565 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040386 | 0.040386 | 0.040386 | 0.0 | 0.12 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.085137 | 0.085137 | 0.085137 | 0.0 | 0.26 Other | | 0.01114 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134246.0 ave 134246 max 134246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134246 Ave neighs/atom = 67.123000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13478.957 -13478.957 -13547.341 -13547.341 264.65222 264.65222 31278.949 31278.949 1881.5975 1881.5975 4000 -13475.231 -13475.231 -13545.016 -13545.016 270.07625 270.07625 31291.288 31291.288 1163.3165 1163.3165 Loop time of 32.4008 on 1 procs for 1000 steps with 2000 atoms Performance: 2.667 ns/day, 9.000 hours/ns, 30.863 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 | 32.258 | 32.258 | 32.258 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026313 | 0.026313 | 0.026313 | 0.0 | 0.08 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.10536 | 0.10536 | 0.10536 | 0.0 | 0.33 Other | | 0.0112 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134238.0 ave 134238 max 134238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134238 Ave neighs/atom = 67.119000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13475.231 -13475.231 -13545.016 -13545.016 270.07643 245.84743 31286.817 31286.817 563.07527 563.07527 5000 -13489.733 -13489.733 -13553.293 -13553.293 245.9818 245.9818 31281.489 31281.489 538.43011 538.43011 Loop time of 30.4273 on 1 procs for 1000 steps with 2000 atoms Performance: 2.840 ns/day, 8.452 hours/ns, 32.865 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.284 | 30.284 | 30.284 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.10623 | 0.10623 | 0.10623 | 0.0 | 0.35 Other | | 0.01113 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134202.0 ave 134202 max 134202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134202 Ave neighs/atom = 67.101000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.23402892339, Press = 23.8559807922091 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13489.733 -13489.733 -13553.293 -13553.293 245.9818 245.9818 31281.489 31281.489 538.43011 538.43011 6000 -13486.24 -13486.24 -13553.454 -13553.454 260.12486 260.12486 31322.046 31322.046 -2662.1466 -2662.1466 Loop time of 33.1765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.604 ns/day, 9.216 hours/ns, 30.142 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.029 | 33.029 | 33.029 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046398 | 0.046398 | 0.046398 | 0.0 | 0.14 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090181 | 0.090181 | 0.090181 | 0.0 | 0.27 Other | | 0.01135 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134214.0 ave 134214 max 134214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134214 Ave neighs/atom = 67.107000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.726259070747, Press = -89.1942890956119 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13486.24 -13486.24 -13553.454 -13553.454 260.12486 260.12486 31322.046 31322.046 -2662.1466 -2662.1466 7000 -13492.806 -13492.806 -13555.355 -13555.355 242.07306 242.07306 31248.65 31248.65 3088.9059 3088.9059 Loop time of 31.0609 on 1 procs for 1000 steps with 2000 atoms Performance: 2.782 ns/day, 8.628 hours/ns, 32.195 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.933 | 30.933 | 30.933 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026511 | 0.026511 | 0.026511 | 0.0 | 0.09 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.090215 | 0.090215 | 0.090215 | 0.0 | 0.29 Other | | 0.01109 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133238.0 ave 133238 max 133238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133238 Ave neighs/atom = 66.619000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.052499852451, Press = -7.7275310894113 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13492.806 -13492.806 -13555.355 -13555.355 242.07306 242.07306 31248.65 31248.65 3088.9059 3088.9059 8000 -13487.625 -13487.625 -13552.971 -13552.971 252.89753 252.89753 31305.342 31305.342 -1153.8074 -1153.8074 Loop time of 31.2083 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.669 hours/ns, 32.043 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.055 | 31.055 | 31.055 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046491 | 0.046491 | 0.046491 | 0.0 | 0.15 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.095191 | 0.095191 | 0.095191 | 0.0 | 0.31 Other | | 0.01126 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134152.0 ave 134152 max 134152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134152 Ave neighs/atom = 67.076000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.949107141433, Press = -11.065947141768 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13487.625 -13487.625 -13552.971 -13552.971 252.89753 252.89753 31305.342 31305.342 -1153.8074 -1153.8074 9000 -13491.567 -13491.567 -13556.229 -13556.229 250.24761 250.24761 31277.4 31277.4 699.82143 699.82143 Loop time of 32.604 on 1 procs for 1000 steps with 2000 atoms Performance: 2.650 ns/day, 9.057 hours/ns, 30.671 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.475 | 32.475 | 32.475 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026661 | 0.026661 | 0.026661 | 0.0 | 0.08 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.091018 | 0.091018 | 0.091018 | 0.0 | 0.28 Other | | 0.01113 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133586.0 ave 133586 max 133586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133586 Ave neighs/atom = 66.793000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.875462659236, Press = -11.8915771951455 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13491.567 -13491.567 -13556.229 -13556.229 250.24761 250.24761 31277.4 31277.4 699.82143 699.82143 10000 -13487.41 -13487.41 -13552.646 -13552.646 252.47279 252.47279 31301.13 31301.13 -795.21631 -795.21631 Loop time of 30.7193 on 1 procs for 1000 steps with 2000 atoms Performance: 2.813 ns/day, 8.533 hours/ns, 32.553 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.505 | 30.505 | 30.505 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052406 | 0.052406 | 0.052406 | 0.0 | 0.17 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.49 Other | | 0.01123 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133624.0 ave 133624 max 133624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133624 Ave neighs/atom = 66.812000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.76058971188, Press = -4.82575106304587 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13487.41 -13487.41 -13552.646 -13552.646 252.47279 252.47279 31301.13 31301.13 -795.21631 -795.21631 11000 -13488.363 -13488.363 -13552.669 -13552.669 248.87375 248.87375 31287.469 31287.469 191.06081 191.06081 Loop time of 30.8804 on 1 procs for 1000 steps with 2000 atoms Performance: 2.798 ns/day, 8.578 hours/ns, 32.383 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.727 | 30.727 | 30.727 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046509 | 0.046509 | 0.046509 | 0.0 | 0.15 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.095327 | 0.095327 | 0.095327 | 0.0 | 0.31 Other | | 0.01102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133622.0 ave 133622 max 133622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133622 Ave neighs/atom = 66.811000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.93857380231, Press = -14.7415231698453 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13488.363 -13488.363 -13552.669 -13552.669 248.87375 248.87375 31287.469 31287.469 191.06081 191.06081 12000 -13486.362 -13486.362 -13553.73 -13553.73 260.72117 260.72117 31265.747 31265.747 1928.9014 1928.9014 Loop time of 29.7023 on 1 procs for 1000 steps with 2000 atoms Performance: 2.909 ns/day, 8.251 hours/ns, 33.667 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.554 | 29.554 | 29.554 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026732 | 0.026732 | 0.026732 | 0.0 | 0.09 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.090081 | 0.090081 | 0.090081 | 0.0 | 0.30 Other | | 0.03108 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134112.0 ave 134112 max 134112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134112 Ave neighs/atom = 67.056000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.359830276438, Press = 4.18869716999742 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13486.362 -13486.362 -13553.73 -13553.73 260.72117 260.72117 31265.747 31265.747 1928.9014 1928.9014 13000 -13489.496 -13489.496 -13554.051 -13554.051 249.83631 249.83631 31301.974 31301.974 -1235.3224 -1235.3224 Loop time of 30.1324 on 1 procs for 1000 steps with 2000 atoms Performance: 2.867 ns/day, 8.370 hours/ns, 33.187 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.979 | 29.979 | 29.979 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026445 | 0.026445 | 0.026445 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.1103 | 0.1103 | 0.1103 | 0.0 | 0.37 Other | | 0.01704 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134318.0 ave 134318 max 134318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134318 Ave neighs/atom = 67.159000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.54671607012, Press = -8.14387678156775 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13489.496 -13489.496 -13554.051 -13554.051 249.83631 249.83631 31301.974 31301.974 -1235.3224 -1235.3224 14000 -13488.337 -13488.337 -13555.59 -13555.59 260.27594 260.27594 31277.537 31277.537 796.27854 796.27854 Loop time of 32.3138 on 1 procs for 1000 steps with 2000 atoms Performance: 2.674 ns/day, 8.976 hours/ns, 30.947 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.166 | 32.166 | 32.166 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046591 | 0.046591 | 0.046591 | 0.0 | 0.14 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.090449 | 0.090449 | 0.090449 | 0.0 | 0.28 Other | | 0.01107 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133566.0 ave 133566 max 133566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133566 Ave neighs/atom = 66.783000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.652836931615, Press = -5.21436307417956 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13488.337 -13488.337 -13555.59 -13555.59 260.27594 260.27594 31277.537 31277.537 796.27854 796.27854 15000 -13486.514 -13486.514 -13552.067 -13552.067 253.69858 253.69858 31297.89 31297.89 -575.64267 -575.64267 Loop time of 28.8928 on 1 procs for 1000 steps with 2000 atoms Performance: 2.990 ns/day, 8.026 hours/ns, 34.611 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.765 | 28.765 | 28.765 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026295 | 0.026295 | 0.026295 | 0.0 | 0.09 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.090005 | 0.090005 | 0.090005 | 0.0 | 0.31 Other | | 0.01115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133746.0 ave 133746 max 133746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133746 Ave neighs/atom = 66.873000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.715149895481, Press = -3.72638968751773 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13486.514 -13486.514 -13552.067 -13552.067 253.69858 253.69858 31297.89 31297.89 -575.64267 -575.64267 16000 -13487.219 -13487.219 -13554.148 -13554.148 259.02332 259.02332 31290.194 31290.194 -52.831479 -52.831479 Loop time of 29.6138 on 1 procs for 1000 steps with 2000 atoms Performance: 2.918 ns/day, 8.226 hours/ns, 33.768 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.459 | 29.459 | 29.459 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027869 | 0.027869 | 0.027869 | 0.0 | 0.09 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.11601 | 0.11601 | 0.11601 | 0.0 | 0.39 Other | | 0.01129 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133848.0 ave 133848 max 133848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133848 Ave neighs/atom = 66.924000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813451062, Press = -5.29382843651029 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13487.219 -13487.219 -13554.148 -13554.148 259.02332 259.02332 31290.194 31290.194 -52.831479 -52.831479 17000 -13489.338 -13489.338 -13555.156 -13555.156 254.71989 254.71989 31290.329 31290.329 -321.35963 -321.35963 Loop time of 31.0514 on 1 procs for 1000 steps with 2000 atoms Performance: 2.782 ns/day, 8.625 hours/ns, 32.205 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.903 | 30.903 | 30.903 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026593 | 0.026593 | 0.026593 | 0.0 | 0.09 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.36 Other | | 0.01128 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133730.0 ave 133730 max 133730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133730 Ave neighs/atom = 66.865000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.016693715837, Press = -1.72796261566495 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13489.338 -13489.338 -13555.156 -13555.156 254.71989 254.71989 31290.329 31290.329 -321.35963 -321.35963 18000 -13485.253 -13485.253 -13551.729 -13551.729 257.27056 257.27056 31303.58 31303.58 -1067.6427 -1067.6427 Loop time of 28.7345 on 1 procs for 1000 steps with 2000 atoms Performance: 3.007 ns/day, 7.982 hours/ns, 34.801 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.584 | 28.584 | 28.584 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046629 | 0.046629 | 0.046629 | 0.0 | 0.16 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.092392 | 0.092392 | 0.092392 | 0.0 | 0.32 Other | | 0.01106 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133644.0 ave 133644 max 133644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133644 Ave neighs/atom = 66.822000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.113852504465, Press = -6.60302624192772 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13485.253 -13485.253 -13551.729 -13551.729 257.27056 257.27056 31303.58 31303.58 -1067.6427 -1067.6427 19000 -13488.293 -13488.293 -13552.734 -13552.734 249.39316 249.39316 31260.093 31260.093 2585.3545 2585.3545 Loop time of 28.6335 on 1 procs for 1000 steps with 2000 atoms Performance: 3.017 ns/day, 7.954 hours/ns, 34.924 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.506 | 28.506 | 28.506 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02631 | 0.02631 | 0.02631 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089671 | 0.089671 | 0.089671 | 0.0 | 0.31 Other | | 0.01115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133796.0 ave 133796 max 133796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133796 Ave neighs/atom = 66.898000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.092066502571, Press = -0.979466854223266 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13488.293 -13488.293 -13552.734 -13552.734 249.39316 249.39316 31260.093 31260.093 2585.3545 2585.3545 20000 -13490.378 -13490.378 -13553.902 -13553.902 245.8437 245.8437 31320.403 31320.403 -2650.7876 -2650.7876 Loop time of 28.5421 on 1 procs for 1000 steps with 2000 atoms Performance: 3.027 ns/day, 7.928 hours/ns, 35.036 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.411 | 28.411 | 28.411 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026172 | 0.026172 | 0.026172 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.0933 | 0.0933 | 0.0933 | 0.0 | 0.33 Other | | 0.01116 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134076.0 ave 134076 max 134076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134076 Ave neighs/atom = 67.038000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.063597850972, Press = -4.17876831333241 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13490.378 -13490.378 -13553.902 -13553.902 245.8437 245.8437 31320.403 31320.403 -2650.7876 -2650.7876 21000 -13488.363 -13488.363 -13552.851 -13552.851 249.57716 249.57716 31245.995 31245.995 3616.5586 3616.5586 Loop time of 30.4023 on 1 procs for 1000 steps with 2000 atoms Performance: 2.842 ns/day, 8.445 hours/ns, 32.892 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.275 | 30.275 | 30.275 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 0.09 Output | 5.69e-05 | 5.69e-05 | 5.69e-05 | 0.0 | 0.00 Modify | 0.090141 | 0.090141 | 0.090141 | 0.0 | 0.30 Other | | 0.0111 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133422.0 ave 133422 max 133422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133422 Ave neighs/atom = 66.711000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869056255429, Press = -3.15277338290342 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13488.363 -13488.363 -13552.851 -13552.851 249.57716 249.57716 31245.995 31245.995 3616.5586 3616.5586 22000 -13488.348 -13488.348 -13554.479 -13554.479 255.9317 255.9317 31311.914 31311.914 -1939.6595 -1939.6595 Loop time of 28.1489 on 1 procs for 1000 steps with 2000 atoms Performance: 3.069 ns/day, 7.819 hours/ns, 35.525 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.021 | 28.021 | 28.021 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026312 | 0.026312 | 0.026312 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090046 | 0.090046 | 0.090046 | 0.0 | 0.32 Other | | 0.01115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134330.0 ave 134330 max 134330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134330 Ave neighs/atom = 67.165000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.845830705639, Press = -0.958886082242805 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13488.348 -13488.348 -13554.479 -13554.479 255.9317 255.9317 31311.914 31311.914 -1939.6595 -1939.6595 23000 -13487.702 -13487.702 -13554.064 -13554.064 256.82597 256.82597 31288.953 31288.953 -17.560969 -17.560969 Loop time of 28.669 on 1 procs for 1000 steps with 2000 atoms Performance: 3.014 ns/day, 7.964 hours/ns, 34.881 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.542 | 28.542 | 28.542 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02642 | 0.02642 | 0.02642 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089677 | 0.089677 | 0.089677 | 0.0 | 0.31 Other | | 0.01121 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133574.0 ave 133574 max 133574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133574 Ave neighs/atom = 66.787000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.794019982582, Press = -3.92070783515938 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13487.702 -13487.702 -13554.064 -13554.064 256.82597 256.82597 31288.953 31288.953 -17.560969 -17.560969 24000 -13489.619 -13489.619 -13552.554 -13552.554 243.56395 243.56395 31287.235 31287.235 163.43241 163.43241 Loop time of 29.3635 on 1 procs for 1000 steps with 2000 atoms Performance: 2.942 ns/day, 8.157 hours/ns, 34.056 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.234 | 29.234 | 29.234 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026573 | 0.026573 | 0.026573 | 0.0 | 0.09 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.091841 | 0.091841 | 0.091841 | 0.0 | 0.31 Other | | 0.01108 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133566.0 ave 133566 max 133566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133566 Ave neighs/atom = 66.783000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.754974768443, Press = -1.51378993046711 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13489.619 -13489.619 -13552.554 -13552.554 243.56395 243.56395 31287.235 31287.235 163.43241 163.43241 25000 -13487.887 -13487.887 -13554.523 -13554.523 257.88604 257.88604 31301.301 31301.301 -991.00311 -991.00311 Loop time of 29.1828 on 1 procs for 1000 steps with 2000 atoms Performance: 2.961 ns/day, 8.106 hours/ns, 34.267 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.055 | 29.055 | 29.055 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 0.09 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.08992 | 0.08992 | 0.08992 | 0.0 | 0.31 Other | | 0.01117 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133868.0 ave 133868 max 133868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133868 Ave neighs/atom = 66.934000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.743246152061, Press = -3.30186178216875 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13487.887 -13487.887 -13554.523 -13554.523 257.88604 257.88604 31301.301 31301.301 -991.00311 -991.00311 26000 -13487.165 -13487.165 -13553.396 -13553.396 256.32184 256.32184 31273.436 31273.436 1500.8595 1500.8595 Loop time of 30.4867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.834 ns/day, 8.469 hours/ns, 32.801 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.358 | 30.358 | 30.358 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026593 | 0.026593 | 0.026593 | 0.0 | 0.09 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.090394 | 0.090394 | 0.090394 | 0.0 | 0.30 Other | | 0.01158 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133540.0 ave 133540 max 133540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133540 Ave neighs/atom = 66.770000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.790704993304, Press = -0.523341136482867 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13487.165 -13487.165 -13553.396 -13553.396 256.32184 256.32184 31273.436 31273.436 1500.8595 1500.8595 27000 -13484.806 -13484.806 -13550.049 -13550.049 252.49453 252.49453 31336.653 31336.653 -3467.8781 -3467.8781 Loop time of 28.638 on 1 procs for 1000 steps with 2000 atoms Performance: 3.017 ns/day, 7.955 hours/ns, 34.919 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.51 | 28.51 | 28.51 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026365 | 0.026365 | 0.026365 | 0.0 | 0.09 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090751 | 0.090751 | 0.090751 | 0.0 | 0.32 Other | | 0.01118 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134010.0 ave 134010 max 134010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134010 Ave neighs/atom = 67.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851758648195, Press = -3.87470473048362 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13484.806 -13484.806 -13550.049 -13550.049 252.49453 252.49453 31336.653 31336.653 -3467.8781 -3467.8781 28000 -13489.299 -13489.299 -13554.728 -13554.728 253.21571 253.21571 31261.303 31261.303 2103.0225 2103.0225 Loop time of 29.0795 on 1 procs for 1000 steps with 2000 atoms Performance: 2.971 ns/day, 8.078 hours/ns, 34.388 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 | 28.932 | 28.932 | 28.932 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026397 | 0.026397 | 0.026397 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.38 Other | | 0.01105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133604.0 ave 133604 max 133604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133604 Ave neighs/atom = 66.802000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.944012276269, Press = -1.49254797323206 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13489.299 -13489.299 -13554.728 -13554.728 253.21571 253.21571 31261.303 31261.303 2103.0225 2103.0225 29000 -13487.138 -13487.138 -13551.939 -13551.939 250.78532 250.78532 31299.97 31299.97 -705.64252 -705.64252 Loop time of 29.5281 on 1 procs for 1000 steps with 2000 atoms Performance: 2.926 ns/day, 8.202 hours/ns, 33.866 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.399 | 29.399 | 29.399 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026728 | 0.026728 | 0.026728 | 0.0 | 0.09 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.09139 | 0.09139 | 0.09139 | 0.0 | 0.31 Other | | 0.0113 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134002.0 ave 134002 max 134002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134002 Ave neighs/atom = 67.001000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.982603149778, Press = -1.7005315689271 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13487.138 -13487.138 -13551.939 -13551.939 250.78532 250.78532 31299.97 31299.97 -705.64252 -705.64252 30000 -13484.778 -13484.778 -13552.458 -13552.458 261.92547 261.92547 31281.223 31281.223 771.84741 771.84741 Loop time of 26.7078 on 1 procs for 1000 steps with 2000 atoms Performance: 3.235 ns/day, 7.419 hours/ns, 37.442 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.58 | 26.58 | 26.58 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026601 | 0.026601 | 0.026601 | 0.0 | 0.10 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089642 | 0.089642 | 0.089642 | 0.0 | 0.34 Other | | 0.01109 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133702.0 ave 133702 max 133702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133702 Ave neighs/atom = 66.851000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030476145934, Press = -2.04611007097359 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13484.778 -13484.778 -13552.458 -13552.458 261.92547 261.92547 31281.223 31281.223 771.84741 771.84741 31000 -13489.131 -13489.131 -13553.807 -13553.807 250.30367 250.30367 31330.575 31330.575 -3470.3176 -3470.3176 Loop time of 26.8561 on 1 procs for 1000 steps with 2000 atoms Performance: 3.217 ns/day, 7.460 hours/ns, 37.236 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 | 26.729 | 26.729 | 26.729 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026313 | 0.026313 | 0.026313 | 0.0 | 0.10 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.089407 | 0.089407 | 0.089407 | 0.0 | 0.33 Other | | 0.01119 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134036.0 ave 134036 max 134036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134036 Ave neighs/atom = 67.018000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.092392295174, Press = -0.719028272786042 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13489.131 -13489.131 -13553.807 -13553.807 250.30367 250.30367 31330.575 31330.575 -3470.3176 -3470.3176 32000 -13485.084 -13485.084 -13552.224 -13552.224 259.83612 259.83612 31269.117 31269.117 1929.5485 1929.5485 Loop time of 26.7252 on 1 procs for 1000 steps with 2000 atoms Performance: 3.233 ns/day, 7.424 hours/ns, 37.418 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.598 | 26.598 | 26.598 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026195 | 0.026195 | 0.026195 | 0.0 | 0.10 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.090271 | 0.090271 | 0.090271 | 0.0 | 0.34 Other | | 0.01103 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133060.0 ave 133060 max 133060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133060 Ave neighs/atom = 66.530000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.109325569329, Press = -3.31615348069483 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13485.084 -13485.084 -13552.224 -13552.224 259.83612 259.83612 31269.117 31269.117 1929.5485 1929.5485 33000 -13488.175 -13488.175 -13553.817 -13553.817 254.04203 254.04203 31297.108 31297.108 -665.82499 -665.82499 Loop time of 26.8465 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.457 hours/ns, 37.249 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.718 | 26.718 | 26.718 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026331 | 0.026331 | 0.026331 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091 | 0.091 | 0.091 | 0.0 | 0.34 Other | | 0.01111 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134044.0 ave 134044 max 134044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134044 Ave neighs/atom = 67.022000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.175331021713, Press = -0.38374228219448 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13488.175 -13488.175 -13553.817 -13553.817 254.04203 254.04203 31297.108 31297.108 -665.82499 -665.82499 34000 -13486.701 -13486.701 -13553.162 -13553.162 257.21161 257.21161 31297.938 31297.938 -556.90467 -556.90467 Loop time of 27.1178 on 1 procs for 1000 steps with 2000 atoms Performance: 3.186 ns/day, 7.533 hours/ns, 36.876 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.991 | 26.991 | 26.991 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026479 | 0.026479 | 0.026479 | 0.0 | 0.10 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.089547 | 0.089547 | 0.089547 | 0.0 | 0.33 Other | | 0.01115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133610.0 ave 133610 max 133610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133610 Ave neighs/atom = 66.805000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.197319365437, Press = -2.46810327095877 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13486.701 -13486.701 -13553.162 -13553.162 257.21161 257.21161 31297.938 31297.938 -556.90467 -556.90467 35000 -13489.999 -13489.999 -13555.53 -13555.53 253.60965 253.60965 31284.787 31284.787 202.70682 202.70682 Loop time of 26.7642 on 1 procs for 1000 steps with 2000 atoms Performance: 3.228 ns/day, 7.435 hours/ns, 37.363 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.633 | 26.633 | 26.633 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030567 | 0.030567 | 0.030567 | 0.0 | 0.11 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.089038 | 0.089038 | 0.089038 | 0.0 | 0.33 Other | | 0.01179 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133684.0 ave 133684 max 133684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133684 Ave neighs/atom = 66.842000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.199424668728, Press = -0.806701743892706 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13489.999 -13489.999 -13555.53 -13555.53 253.60965 253.60965 31284.787 31284.787 202.70682 202.70682 36000 -13486.91 -13486.91 -13552.753 -13552.753 254.8177 254.8177 31319.271 31319.271 -2381.4639 -2381.4639 Loop time of 26.4823 on 1 procs for 1000 steps with 2000 atoms Performance: 3.263 ns/day, 7.356 hours/ns, 37.761 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.356 | 26.356 | 26.356 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026123 | 0.026123 | 0.026123 | 0.0 | 0.10 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.088947 | 0.088947 | 0.088947 | 0.0 | 0.34 Other | | 0.01102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133606.0 ave 133606 max 133606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133606 Ave neighs/atom = 66.803000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.209495578189, Press = -2.76635814458248 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13486.91 -13486.91 -13552.753 -13552.753 254.8177 254.8177 31319.271 31319.271 -2381.4639 -2381.4639 37000 -13487.132 -13487.132 -13552.718 -13552.718 253.8237 253.8237 31247.018 31247.018 3753.263 3753.263 Loop time of 26.4959 on 1 procs for 1000 steps with 2000 atoms Performance: 3.261 ns/day, 7.360 hours/ns, 37.742 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.369 | 26.369 | 26.369 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02614 | 0.02614 | 0.02614 | 0.0 | 0.10 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089792 | 0.089792 | 0.089792 | 0.0 | 0.34 Other | | 0.01117 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133614.0 ave 133614 max 133614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133614 Ave neighs/atom = 66.807000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156568683545, Press = -0.763252673172184 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13487.132 -13487.132 -13552.718 -13552.718 253.8237 253.8237 31247.018 31247.018 3753.263 3753.263 38000 -13485.286 -13485.286 -13551.105 -13551.105 254.72543 254.72543 31324.344 31324.344 -2660.9786 -2660.9786 Loop time of 26.7639 on 1 procs for 1000 steps with 2000 atoms Performance: 3.228 ns/day, 7.434 hours/ns, 37.364 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 | 26.637 | 26.637 | 26.637 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025931 | 0.025931 | 0.025931 | 0.0 | 0.10 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.090224 | 0.090224 | 0.090224 | 0.0 | 0.34 Other | | 0.01104 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134430.0 ave 134430 max 134430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134430 Ave neighs/atom = 67.215000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160133789146, Press = -1.20283604921982 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13485.286 -13485.286 -13551.105 -13551.105 254.72543 254.72543 31324.344 31324.344 -2660.9786 -2660.9786 39000 -13489.59 -13489.59 -13554.33 -13554.33 250.5535 250.5535 31272.437 31272.437 1282.6417 1282.6417 Loop time of 27.2296 on 1 procs for 1000 steps with 2000 atoms Performance: 3.173 ns/day, 7.564 hours/ns, 36.725 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 | 27.096 | 27.096 | 27.096 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.09578 | 0.09578 | 0.09578 | 0.0 | 0.35 Other | | 0.01118 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133760.0 ave 133760 max 133760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133760 Ave neighs/atom = 66.880000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.188828000935, Press = -2.04191669657137 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13489.59 -13489.59 -13554.33 -13554.33 250.5535 250.5535 31272.437 31272.437 1282.6417 1282.6417 40000 -13487.797 -13487.797 -13554.556 -13554.556 258.36512 258.36512 31296.528 31296.528 -780.32687 -780.32687 Loop time of 26.853 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.459 hours/ns, 37.240 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.726 | 26.726 | 26.726 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026084 | 0.026084 | 0.026084 | 0.0 | 0.10 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089662 | 0.089662 | 0.089662 | 0.0 | 0.33 Other | | 0.01118 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133828.0 ave 133828 max 133828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133828 Ave neighs/atom = 66.914000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.189601946401, Press = -0.403786453639935 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13487.797 -13487.797 -13554.556 -13554.556 258.36512 258.36512 31296.528 31296.528 -780.32687 -780.32687 41000 -13488.376 -13488.376 -13553.915 -13553.915 253.64191 253.64191 31292.556 31292.556 -153.67651 -153.67651 Loop time of 26.8883 on 1 procs for 1000 steps with 2000 atoms Performance: 3.213 ns/day, 7.469 hours/ns, 37.191 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.759 | 26.759 | 26.759 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026683 | 0.026683 | 0.026683 | 0.0 | 0.10 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.091402 | 0.091402 | 0.091402 | 0.0 | 0.34 Other | | 0.01105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133670.0 ave 133670 max 133670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133670 Ave neighs/atom = 66.835000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.179561126074, Press = -1.56549372100209 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13488.376 -13488.376 -13553.915 -13553.915 253.64191 253.64191 31292.556 31292.556 -153.67651 -153.67651 42000 -13488.783 -13488.783 -13553.194 -13553.194 249.27861 249.27861 31282.532 31282.532 656.3862 656.3862 Loop time of 26.9239 on 1 procs for 1000 steps with 2000 atoms Performance: 3.209 ns/day, 7.479 hours/ns, 37.142 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.796 | 26.796 | 26.796 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026755 | 0.026755 | 0.026755 | 0.0 | 0.10 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090012 | 0.090012 | 0.090012 | 0.0 | 0.33 Other | | 0.01116 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133736.0 ave 133736 max 133736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133736 Ave neighs/atom = 66.868000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.219702597903, Press = -1.05663823928566 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13488.783 -13488.783 -13553.194 -13553.194 249.27861 249.27861 31282.532 31282.532 656.3862 656.3862 43000 -13486.25 -13486.25 -13553.584 -13553.584 260.59315 260.59315 31303.178 31303.178 -996.06858 -996.06858 Loop time of 26.7535 on 1 procs for 1000 steps with 2000 atoms Performance: 3.229 ns/day, 7.432 hours/ns, 37.378 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.599 | 26.599 | 26.599 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 0.10 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.11657 | 0.11657 | 0.11657 | 0.0 | 0.44 Other | | 0.01123 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133802.0 ave 133802 max 133802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133802 Ave neighs/atom = 66.901000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.25790418806, Press = -1.29034965287267 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13486.25 -13486.25 -13553.584 -13553.584 260.59315 260.59315 31303.178 31303.178 -996.06858 -996.06858 44000 -13488.272 -13488.272 -13513531.733 336.60624 336.60624 31323.187 31323.187 1004.9864 1004.9864 Loop time of 26.5284 on 1 procs for 1000 steps with 2000 atoms Performance: 3.257 ns/day, 7.369 hours/ns, 37.695 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.401 | 26.401 | 26.401 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026107 | 0.026107 | 0.026107 | 0.0 | 0.10 Output | 6.01e-05 | 6.01e-05 | 6.01e-05 | 0.0 | 0.00 Modify | 0.089671 | 0.089671 | 0.089671 | 0.0 | 0.34 Other | | 0.0114 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134920.0 ave 134920 max 134920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134920 Ave neighs/atom = 67.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.413776169803, Press = -1.97433952726901 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13444.757 -13444.757 -13531.733 -13531.733 336.60624 336.60624 31323.187 31323.187 1004.9864 1004.9864 45000 -13446.503 -13446.503 -13532.156 -13532.156 331.48885 331.48885 31327.203 31327.203 553.81613 553.81613 Loop time of 27.1916 on 1 procs for 1000 steps with 2000 atoms Performance: 3.177 ns/day, 7.553 hours/ns, 36.776 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 | 27.064 | 27.064 | 27.064 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026163 | 0.026163 | 0.026163 | 0.0 | 0.10 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.090018 | 0.090018 | 0.090018 | 0.0 | 0.33 Other | | 0.01143 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134936.0 ave 134936 max 134936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134936 Ave neighs/atom = 67.468000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402694153045, Press = -0.997330707943305 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13446.503 -13446.503 -13532.156 -13532.156 331.48885 331.48885 31327.203 31327.203 553.81613 553.81613 46000 -13445.742 -13445.742 -13532.225 -13532.225 334.69656 334.69656 31365.594 31365.594 -2595.429 -2595.429 Loop time of 25.9913 on 1 procs for 1000 steps with 2000 atoms Performance: 3.324 ns/day, 7.220 hours/ns, 38.474 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 | 25.864 | 25.864 | 25.864 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026068 | 0.026068 | 0.026068 | 0.0 | 0.10 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.089597 | 0.089597 | 0.089597 | 0.0 | 0.34 Other | | 0.01131 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134960.0 ave 134960 max 134960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134960 Ave neighs/atom = 67.480000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415168981837, Press = -1.32941178448067 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13445.742 -13445.742 -13532.225 -13532.225 334.69656 334.69656 31365.594 31365.594 -2595.429 -2595.429 47000 -13444.956 -13444.956 -13531.185 -13531.185 333.7152 333.7152 31367.418 31367.418 -2680.5774 -2680.5774 Loop time of 25.597 on 1 procs for 1000 steps with 2000 atoms Performance: 3.375 ns/day, 7.110 hours/ns, 39.067 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 | 25.471 | 25.471 | 25.471 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025679 | 0.025679 | 0.025679 | 0.0 | 0.10 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.088622 | 0.088622 | 0.088622 | 0.0 | 0.35 Other | | 0.01122 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134476.0 ave 134476 max 134476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134476 Ave neighs/atom = 67.238000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.324434912522, Press = -2.51553916025168 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13444.956 -13444.956 -13531.185 -13531.185 333.7152 333.7152 31367.418 31367.418 -2680.5774 -2680.5774 48000 -13447.3 -13447.3 -13532.853 -13532.853 331.10108 331.10108 31323.072 31323.072 907.3539 907.3539 Loop time of 25.6352 on 1 procs for 1000 steps with 2000 atoms Performance: 3.370 ns/day, 7.121 hours/ns, 39.009 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 | 25.509 | 25.509 | 25.509 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025635 | 0.025635 | 0.025635 | 0.0 | 0.10 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.088784 | 0.088784 | 0.088784 | 0.0 | 0.35 Other | | 0.01127 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134728.0 ave 134728 max 134728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134728 Ave neighs/atom = 67.364000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.316762910523, Press = -2.80640267347517 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13447.3 -13447.3 -13532.853 -13532.853 331.10108 331.10108 31323.072 31323.072 907.3539 907.3539 49000 -13442.264 -13442.264 -13529.244 -13529.244 336.62004 336.62004 31288.096 31288.096 4229.7877 4229.7877 Loop time of 25.8807 on 1 procs for 1000 steps with 2000 atoms Performance: 3.338 ns/day, 7.189 hours/ns, 38.639 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 | 25.755 | 25.755 | 25.755 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025757 | 0.025757 | 0.025757 | 0.0 | 0.10 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.089203 | 0.089203 | 0.089203 | 0.0 | 0.34 Other | | 0.01116 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135032.0 ave 135032 max 135032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135032 Ave neighs/atom = 67.516000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.378148939284, Press = -1.08020266498857 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13442.264 -13442.264 -13529.244 -13529.244 336.62004 336.62004 31288.096 31288.096 4229.7877 4229.7877 50000 -13445.373 -13445.373 -13531.961 -13531.961 335.10473 335.10473 31332.082 31332.082 264.23835 264.23835 Loop time of 26.0376 on 1 procs for 1000 steps with 2000 atoms Performance: 3.318 ns/day, 7.233 hours/ns, 38.406 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 | 25.908 | 25.908 | 25.908 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026141 | 0.026141 | 0.026141 | 0.0 | 0.10 Output | 2.21e-05 | 2.21e-05 | 2.21e-05 | 0.0 | 0.00 Modify | 0.092012 | 0.092012 | 0.092012 | 0.0 | 0.35 Other | | 0.01136 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135540.0 ave 135540 max 135540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135540 Ave neighs/atom = 67.770000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397200582318, Press = 0.552883343899849 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13445.373 -13445.373 -13531.961 -13531.961 335.10473 335.10473 31332.082 31332.082 264.23835 264.23835 51000 -13445.256 -13445.256 -13532.611 -13532.611 338.07233 338.07233 31356.08 31356.08 -1844.6716 -1844.6716 Loop time of 26.0424 on 1 procs for 1000 steps with 2000 atoms Performance: 3.318 ns/day, 7.234 hours/ns, 38.399 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 | 25.916 | 25.916 | 25.916 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025867 | 0.025867 | 0.025867 | 0.0 | 0.10 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.088972 | 0.088972 | 0.088972 | 0.0 | 0.34 Other | | 0.01131 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134818.0 ave 134818 max 134818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134818 Ave neighs/atom = 67.409000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422375949311, Press = -1.26707951733949 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13445.256 -13445.256 -13532.611 -13532.611 338.07233 338.07233 31356.08 31356.08 -1844.6716 -1844.6716 52000 -13449.921 -13449.921 -13531.905 -13531.905 317.28476 317.28476 31341.309 31341.309 -650.8568 -650.8568 Loop time of 25.925 on 1 procs for 1000 steps with 2000 atoms Performance: 3.333 ns/day, 7.201 hours/ns, 38.573 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 | 25.798 | 25.798 | 25.798 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025828 | 0.025828 | 0.025828 | 0.0 | 0.10 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.089557 | 0.089557 | 0.089557 | 0.0 | 0.35 Other | | 0.01129 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134520.0 ave 134520 max 134520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134520 Ave neighs/atom = 67.260000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.367742849083, Press = -2.03835078073957 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13449.921 -13449.921 -13531.905 -13531.905 317.28476 317.28476 31341.309 31341.309 -650.8568 -650.8568 53000 -13444.469 -13444.469 -13529.174 -13529.174 327.81578 327.81578 31318.5 31318.5 1702.8111 1702.8111 Loop time of 25.8015 on 1 procs for 1000 steps with 2000 atoms Performance: 3.349 ns/day, 7.167 hours/ns, 38.757 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 | 25.675 | 25.675 | 25.675 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025598 | 0.025598 | 0.025598 | 0.0 | 0.10 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.089041 | 0.089041 | 0.089041 | 0.0 | 0.35 Other | | 0.01142 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134778.0 ave 134778 max 134778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134778 Ave neighs/atom = 67.389000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.337394505211, Press = -2.12351078475518 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13444.469 -13444.469 -13529.174 -13529.174 327.81578 327.81578 31318.5 31318.5 1702.8111 1702.8111 54000 -13448.351 -13448.351 -13534.027 -13534.027 331.57659 331.57659 31286.728 31286.728 3560.2408 3560.2408 Loop time of 26.0729 on 1 procs for 1000 steps with 2000 atoms Performance: 3.314 ns/day, 7.242 hours/ns, 38.354 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 | 25.943 | 25.943 | 25.943 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025872 | 0.025872 | 0.025872 | 0.0 | 0.10 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.092277 | 0.092277 | 0.092277 | 0.0 | 0.35 Other | | 0.01158 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135190.0 ave 135190 max 135190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135190 Ave neighs/atom = 67.595000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.335566716297, Press = -0.882458921605904 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13448.351 -13448.351 -13534.027 -13534.027 331.57659 331.57659 31286.728 31286.728 3560.2408 3560.2408 55000 -13444.223 -13444.223 -13531.485 -13531.485 337.71014 337.71014 31337.131 31337.131 -318.1748 -318.1748 Loop time of 26.2191 on 1 procs for 1000 steps with 2000 atoms Performance: 3.295 ns/day, 7.283 hours/ns, 38.140 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 | 26.091 | 26.091 | 26.091 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026293 | 0.026293 | 0.026293 | 0.0 | 0.10 Output | 5.58e-05 | 5.58e-05 | 5.58e-05 | 0.0 | 0.00 Modify | 0.089993 | 0.089993 | 0.089993 | 0.0 | 0.34 Other | | 0.01155 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135356.0 ave 135356 max 135356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135356 Ave neighs/atom = 67.678000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.324577229129, Press = 0.683501758017832 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13444.223 -13444.223 -13531.485 -13531.485 337.71014 337.71014 31337.131 31337.131 -318.1748 -318.1748 56000 -13445.123 -13445.123 -13532.87 -13532.87 339.59079 339.59079 31361.1 31361.1 -2498.0925 -2498.0925 Loop time of 26.1617 on 1 procs for 1000 steps with 2000 atoms Performance: 3.303 ns/day, 7.267 hours/ns, 38.224 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 | 26.035 | 26.035 | 26.035 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025878 | 0.025878 | 0.025878 | 0.0 | 0.10 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.089566 | 0.089566 | 0.089566 | 0.0 | 0.34 Other | | 0.01131 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135006.0 ave 135006 max 135006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135006 Ave neighs/atom = 67.503000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381313599533, Press = -1.16774219690007 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13445.123 -13445.123 -13532.87 -13532.87 339.59079 339.59079 31361.1 31361.1 -2498.0925 -2498.0925 57000 -13443.677 -13443.677 -13531.497 -13531.497 339.87449 339.87449 31347.042 31347.042 -913.30409 -913.30409 Loop time of 25.9663 on 1 procs for 1000 steps with 2000 atoms Performance: 3.327 ns/day, 7.213 hours/ns, 38.512 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 | 25.837 | 25.837 | 25.837 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025962 | 0.025962 | 0.025962 | 0.0 | 0.10 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.091711 | 0.091711 | 0.091711 | 0.0 | 0.35 Other | | 0.01131 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134766.0 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 67.383000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376015263881, Press = -1.77327939418321 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13443.677 -13443.677 -13531.497 -13531.497 339.87449 339.87449 31347.042 31347.042 -913.30409 -913.30409 58000 -13444.618 -13444.618 -13530.517 -13530.517 332.44055 332.44055 31316.84 31316.84 1578.8268 1578.8268 Loop time of 25.975 on 1 procs for 1000 steps with 2000 atoms Performance: 3.326 ns/day, 7.215 hours/ns, 38.499 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 | 25.848 | 25.848 | 25.848 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02581 | 0.02581 | 0.02581 | 0.0 | 0.10 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.089592 | 0.089592 | 0.089592 | 0.0 | 0.34 Other | | 0.0114 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134742.0 ave 134742 max 134742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134742 Ave neighs/atom = 67.371000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.438012412175, Press = -1.86455592977006 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13444.618 -13444.618 -13530.517 -13530.517 332.44055 332.44055 31316.84 31316.84 1578.8268 1578.8268 59000 -13443.707 -13443.707 -13529.948 -13529.948 333.76074 333.76074 31300.072 31300.072 3099.317 3099.317 Loop time of 26.1549 on 1 procs for 1000 steps with 2000 atoms Performance: 3.303 ns/day, 7.265 hours/ns, 38.234 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 | 26.027 | 26.027 | 26.027 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026142 | 0.026142 | 0.026142 | 0.0 | 0.10 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.090193 | 0.090193 | 0.090193 | 0.0 | 0.34 Other | | 0.01156 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135270.0 ave 135270 max 135270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135270 Ave neighs/atom = 67.635000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418036900507, Press = -0.874303736400772 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13443.707 -13443.707 -13529.948 -13529.948 333.76074 333.76074 31300.072 31300.072 3099.317 3099.317 60000 -13449.092 -13449.092 -13533.456 -13533.456 326.49511 326.49511 31330.383 31330.383 139.43074 139.43074 Loop time of 25.8597 on 1 procs for 1000 steps with 2000 atoms Performance: 3.341 ns/day, 7.183 hours/ns, 38.670 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 | 25.733 | 25.733 | 25.733 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025901 | 0.025901 | 0.025901 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089081 | 0.089081 | 0.089081 | 0.0 | 0.34 Other | | 0.0112 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135528.0 ave 135528 max 135528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135528 Ave neighs/atom = 67.764000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.370539113972, Press = 0.512735489527113 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13449.092 -13449.092 -13533.456 -13533.456 326.49511 326.49511 31330.383 31330.383 139.43074 139.43074 61000 -13444.758 -13444.758 -13531.338 -13531.338 335.07624 335.07624 31380.469 31380.469 -3863.1869 -3863.1869 Loop time of 26.0464 on 1 procs for 1000 steps with 2000 atoms Performance: 3.317 ns/day, 7.235 hours/ns, 38.393 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 | 25.92 | 25.92 | 25.92 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 0.10 Output | 2.19e-05 | 2.19e-05 | 2.19e-05 | 0.0 | 0.00 Modify | 0.089423 | 0.089423 | 0.089423 | 0.0 | 0.34 Other | | 0.01128 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134548.0 ave 134548 max 134548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134548 Ave neighs/atom = 67.274000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.318709636513, Press = -1.00635682154054 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13444.758 -13444.758 -13531.338 -13531.338 335.07624 335.07624 31380.469 31380.469 -3863.1869 -3863.1869 62000 -13447.504 -13447.504 -13533.122 -13533.122 331.35134 331.35134 31347.092 31347.092 -1339.4303 -1339.4303 Loop time of 26.1837 on 1 procs for 1000 steps with 2000 atoms Performance: 3.300 ns/day, 7.273 hours/ns, 38.192 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 | 26.056 | 26.056 | 26.056 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026065 | 0.026065 | 0.026065 | 0.0 | 0.10 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.089944 | 0.089944 | 0.089944 | 0.0 | 0.34 Other | | 0.01149 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134552.0 ave 134552 max 134552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134552 Ave neighs/atom = 67.276000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.296558077271, Press = -1.67896751270018 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13447.504 -13447.504 -13533.122 -13533.122 331.35134 331.35134 31347.092 31347.092 -1339.4303 -1339.4303 63000 -13443.522 -13443.522 -13531.3 -13531.3 339.71249 339.71249 31328.652 31328.652 646.91252 646.91252 Loop time of 25.9053 on 1 procs for 1000 steps with 2000 atoms Performance: 3.335 ns/day, 7.196 hours/ns, 38.602 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 | 25.775 | 25.775 | 25.775 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 0.10 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.093404 | 0.093404 | 0.093404 | 0.0 | 0.36 Other | | 0.01143 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134714.0 ave 134714 max 134714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134714 Ave neighs/atom = 67.357000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30677579333, Press = -1.57663516023134 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13443.522 -13443.522 -13531.3 -13531.3 339.71249 339.71249 31328.652 31328.652 646.91252 646.91252 64000 -13445.553 -13445.553 -13533.57 -13533.57 340.63533 340.63533 31313.842 31313.842 1747.6636 1747.6636 Loop time of 25.9751 on 1 procs for 1000 steps with 2000 atoms Performance: 3.326 ns/day, 7.215 hours/ns, 38.498 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 | 25.849 | 25.849 | 25.849 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025757 | 0.025757 | 0.025757 | 0.0 | 0.10 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.089261 | 0.089261 | 0.089261 | 0.0 | 0.34 Other | | 0.01126 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135090.0 ave 135090 max 135090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135090 Ave neighs/a neighs/atom = 66.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.828646256449, Press = 0.614163661967501 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13476.232 -13476.232 -13546.86 -13546.86 273.33633 273.33633 31337.118 31337.118 -2721.0564 -2721.0564 65000 -13478.21 -13478.21 -13547.079 -13547.079 266.52786 266.52786 31328.055 31328.055 -2198.4845 -2198.4845 Loop time of 25.5548 on 1 procs for 1000 steps with 2000 atoms Performance: 3.381 ns/day, 7.099 hours/ns, 39.132 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 | 25.43 | 25.43 | 25.43 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02545 | 0.02545 | 0.02545 | 0.0 | 0.10 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088414 | 0.088414 | 0.088414 | 0.0 | 0.35 Other | | 0.01096 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133630.0 ave 133630 max 133630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133630 Ave neighs/atom = 66.815000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.848436550584, Press = -0.0126370033875861 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13478.21 -13478.21 -13547.079 -13547.079 266.52786 266.52786 31328.055 31328.055 -2198.4845 -2198.4845 66000 -13477.298 -13477.298 -13548.016 -13548.016 273.68923 273.68923 31325.038 31325.038 -2047.0095 -2047.0095 Loop time of 25.102 on 1 procs for 1000 steps with 2000 atoms Performance: 3.442 ns/day, 6.973 hours/ns, 39.837 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 | 24.978 | 24.978 | 24.978 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025399 | 0.025399 | 0.025399 | 0.0 | 0.10 Output | 5.55e-05 | 5.55e-05 | 5.55e-05 | 0.0 | 0.00 Modify | 0.087925 | 0.087925 | 0.087925 | 0.0 | 0.35 Other | | 0.011 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133784.0 ave 133784 max 133784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133784 Ave neighs/atom = 66.892000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.871385497736, Press = -0.316094825838267 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13477.298 -13477.298 -13548.016 -13548.016 273.68923 273.68923 31325.038 31325.038 -2047.0095 -2047.0095 67000 -13474.472 -13474.472 -13547.253 -13547.253 281.6697 281.6697 31323.383 31323.383 -1670.6312 -1670.6312 Loop time of 24.3326 on 1 procs for 1000 steps with 2000 atoms Performance: 3.551 ns/day, 6.759 hours/ns, 41.097 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 | 24.211 | 24.211 | 24.211 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024959 | 0.024959 | 0.024959 | 0.0 | 0.10 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.086318 | 0.086318 | 0.086318 | 0.0 | 0.35 Other | | 0.0107 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133898.0 ave 133898 max 133898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133898 Ave neighs/atom = 66.949000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912265795241, Press = -0.548431609897042 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13474.472 -13474.472 -13547.253 -13547.253 281.6697 281.6697 31323.383 31323.383 -1670.6312 -1670.6312 68000 -13478.699 -13478.699 -13548.94 -13548.94 271.83885 271.83885 31316.96 31316.96 -1493.3266 -1493.3266 Loop time of 24.4068 on 1 procs for 1000 steps with 2000 atoms Performance: 3.540 ns/day, 6.780 hours/ns, 40.972 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 | 24.284 | 24.284 | 24.284 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025093 | 0.025093 | 0.025093 | 0.0 | 0.10 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.08655 | 0.08655 | 0.08655 | 0.0 | 0.35 Other | | 0.01077 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133810.0 ave 133810 max 133810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133810 Ave neighs/atom = 66.905000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.946204811919, Press = -0.736666399501203 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13478.699 -13478.699 -13548.94 -13548.94 271.83885 271.83885 31316.96 31316.96 -1493.3266 -1493.3266 69000 -13475.745 -13475.745 -13546.898 -13546.898 275.37002 275.37002 31342.469 31342.469 -3317.23 -3317.23 Loop time of 24.7487 on 1 procs for 1000 steps with 2000 atoms Performance: 3.491 ns/day, 6.875 hours/ns, 40.406 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 | 24.625 | 24.625 | 24.625 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025223 | 0.025223 | 0.025223 | 0.0 | 0.10 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.087573 | 0.087573 | 0.087573 | 0.0 | 0.35 Other | | 0.01076 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133796.0 ave 133796 max 133796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133796 Ave neighs/atom = 66.898000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.966910552737, Press = -1.36980547697208 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13475.745 -13475.745 -13546.898 -13546.898 275.37002 275.37002 31342.469 31342.469 -3317.23 -3317.23 70000 -13476.898 -13476.898 -13546.703 -13546.703 270.15341 270.15341 31333.551 31333.551 -2513.3567 -2513.3567 Loop time of 24.5898 on 1 procs for 1000 steps with 2000 atoms Performance: 3.514 ns/day, 6.830 hours/ns, 40.667 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 | 24.465 | 24.465 | 24.465 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025044 | 0.025044 | 0.025044 | 0.0 | 0.10 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.088873 | 0.088873 | 0.088873 | 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: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133774.0 ave 133774 max 133774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133774 Ave neighs/atom = 66.887000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.966222568491, Press = -1.52375037084315 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13476.898 -13476.898 -13546.703 -13546.703 270.15341 270.15341 31333.551 31333.551 -2513.3567 -2513.3567 71000 -13478.4 -13478.4 -13547.891 -13547.891 268.9365 268.9365 31304.466 31304.466 -288.50934 -288.50934 Loop time of 24.8108 on 1 procs for 1000 steps with 2000 atoms Performance: 3.482 ns/day, 6.892 hours/ns, 40.305 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 | 24.687 | 24.687 | 24.687 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02515 | 0.02515 | 0.02515 | 0.0 | 0.10 Output | 2.15e-05 | 2.15e-05 | 2.15e-05 | 0.0 | 0.00 Modify | 0.087795 | 0.087795 | 0.087795 | 0.0 | 0.35 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: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133728.0 ave 133728 max 133728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133728 Ave neighs/atom = 66.864000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.969047491116, Press = -1.08139176749608 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13478.4 -13478.4 -13547.891 -13547.891 268.9365 268.9365 31304.466 31304.466 -288.50934 -288.50934 72000 -13476.832 -13476.832 -13549.076 -13549.076 279.59303 279.59303 31296.291 31296.291 298.36642 298.36642 Loop time of 24.5897 on 1 procs for 1000 steps with 2000 atoms Performance: 3.514 ns/day, 6.830 hours/ns, 40.667 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 | 24.468 | 24.468 | 24.468 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024976 | 0.024976 | 0.024976 | 0.0 | 0.10 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.086423 | 0.086423 | 0.086423 | 0.0 | 0.35 Other | | 0.01072 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134010.0 ave 134010 max 134010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134010 Ave neighs/atom = 67.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939195883915, Press = -1.01412620814391 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13476.832 -13476.832 -13549.076 -13549.076 279.59303 279.59303 31296.291 31296.291 298.36642 298.36642 73000 -13481.159 -13481.159 -13551.571 -13551.571 272.50164 272.50164 31277.752 31277.752 1515.3729 1515.3729 Loop time of 24.7982 on 1 procs for 1000 steps with 2000 atoms Performance: 3.484 ns/day, 6.888 hours/ns, 40.326 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 | 24.675 | 24.675 | 24.675 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025257 | 0.025257 | 0.025257 | 0.0 | 0.10 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.0874 | 0.0874 | 0.0874 | 0.0 | 0.35 Other | | 0.01076 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134148.0 ave 134148 max 134148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134148 Ave neighs/atom = 67.074000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.926537340037, Press = -1.01053695553078 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13481.159 -13481.159 -13551.571 -13551.571 272.50164 272.50164 31277.752 31277.752 1515.3729 1515.3729 74000 -13475.408 -13475.408 -13547.338 -13547.338 278.37812 278.37812 31269.209 31269.209 2738.4004 2738.4004 Loop time of 24.9647 on 1 procs for 1000 steps with 2000 atoms Performance: 3.461 ns/day, 6.935 hours/ns, 40.057 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 | 24.841 | 24.841 | 24.841 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025135 | 0.025135 | 0.025135 | 0.0 | 0.10 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.087492 | 0.087492 | 0.087492 | 0.0 | 0.35 Other | | 0.01082 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133944.0 ave 133944 max 133944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133944 Ave neighs/atom = 66.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903093686829, Press = -0.732486701960218 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13475.408 -13475.408 -13547.338 -13547.338 278.37812 278.37812 31269.209 31269.209 2738.4004 2738.4004 75000 -13476.934 -13476.934 -13547.818 -13547.818 274.32668 274.32668 31272.036 31272.036 2533.0658 2533.0658 Loop time of 24.803 on 1 procs for 1000 steps with 2000 atoms Performance: 3.483 ns/day, 6.890 hours/ns, 40.318 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 | 24.68 | 24.68 | 24.68 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025102 | 0.025102 | 0.025102 | 0.0 | 0.10 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.087537 | 0.087537 | 0.087537 | 0.0 | 0.35 Other | | 0.01079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134600.0 ave 134600 max 134600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134600 Ave neighs/atom = 67.300000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.908170113439, Press = -0.387586421708803 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13476.934 -13476.934 -13547.818 -13547.818 274.32668 274.32668 31272.036 31272.036 2533.0658 2533.0658 76000 -13476.142 -13476.142 -13547.898 -13547.898 277.70222 277.70222 31293.317 31293.317 795.58764 795.58764 Loop time of 24.6008 on 1 procs for 1000 steps with 2000 atoms Performance: 3.512 ns/day, 6.834 hours/ns, 40.649 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 | 24.478 | 24.478 | 24.478 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025047 | 0.025047 | 0.025047 | 0.0 | 0.10 Output | 2.09e-05 | 2.09e-05 | 2.09e-05 | 0.0 | 0.00 Modify | 0.086901 | 0.086901 | 0.086901 | 0.0 | 0.35 Other | | 0.01079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134286.0 ave 134286 max 134286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134286 Ave neighs/atom = 67.143000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.959304206474, Press = -0.433144432559834 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13476.142 -13476.142 -13547.898 -13547.898 277.70222 277.70222 31293.317 31293.317 795.58764 795.58764 77000 -13476.747 -13476.747 -13547.616 -13547.616 274.27166 274.27166 31302.399 31302.399 -42.784504 -42.784504 Loop time of 24.7492 on 1 procs for 1000 steps with 2000 atoms Performance: 3.491 ns/day, 6.875 hours/ns, 40.405 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 | 24.626 | 24.626 | 24.626 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025029 | 0.025029 | 0.025029 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.087401 | 0.087401 | 0.087401 | 0.0 | 0.35 Other | | 0.01083 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134164.0 ave 134164 max 134164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134164 Ave neighs/atom = 67.082000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976168087872, Press = -0.52184321797199 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13476.747 -13476.747 -13547.616 -13547.616 274.27166 274.27166 31302.399 31302.399 -42.784504 -42.784504 78000 -13476.349 -13476.349 -13547.73 -13547.73 276.25354 276.25354 31295.286 31295.286 469.10737 469.10737 Loop time of 24.4649 on 1 procs for 1000 steps with 2000 atoms Performance: 3.532 ns/day, 6.796 hours/ns, 40.875 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 | 24.342 | 24.342 | 24.342 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024997 | 0.024997 | 0.024997 | 0.0 | 0.10 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.087128 | 0.087128 | 0.087128 | 0.0 | 0.36 Other | | 0.01072 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134108.0 ave 134108 max 134108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134108 Ave neighs/atom = 67.054000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.010508269352, Press = -0.537045419988883 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13476.349 -13476.349 -13547.73 -13547.73 276.25354 276.25354 31295.286 31295.286 469.10737 469.10737 79000 -13475.755 -13475.755 -13548.627 -13548.627 282.02046 282.02046 31294.41 31294.41 539.45748 539.45748 Loop time of 24.6304 on 1 procs for 1000 steps with 2000 atoms Performance: 3.508 ns/day, 6.842 hours/ns, 40.600 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 | 24.508 | 24.508 | 24.508 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024913 | 0.024913 | 0.024913 | 0.0 | 0.10 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.086873 | 0.086873 | 0.086873 | 0.0 | 0.35 Other | | 0.01082 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134176.0 ave 134176 max 134176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134176 Ave neighs/atom = 67.088000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.991627471384, Press = -0.453790483048367 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13475.755 -13475.755 -13548.627 -13548.627 282.02046 282.02046 31294.41 31294.41 539.45748 539.45748 80000 -13477.393 -13477.393 -13547.311 -13547.311 270.59121 270.59121 31278.586 31278.586 1909.6292 1909.6292 Loop time of 24.4812 on 1 procs for 1000 steps with 2000 atoms Performance: 3.529 ns/day, 6.800 hours/ns, 40.848 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 | 24.358 | 24.358 | 24.358 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025267 | 0.025267 | 0.025267 | 0.0 | 0.10 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.086967 | 0.086967 | 0.086967 | 0.0 | 0.36 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: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134022.0 ave 134022 max 134022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134022 Ave neighs/atom = 67.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.984430868419, Press = -0.316701518285552 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13477.393 -13477.393 -13547.311 -13547.311 270.59121 270.59121 31278.586 31278.586 1909.6292 1909.6292 81000 -13475.717 -13475.717 -13545.579 -13545.579 270.3736 270.3736 31273.383 31273.383 2674.9569 2674.9569 Loop time of 24.7737 on 1 procs for 1000 steps with 2000 atoms Performance: 3.488 ns/day, 6.882 hours/ns, 40.365 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 | 24.651 | 24.651 | 24.651 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024931 | 0.024931 | 0.024931 | 0.0 | 0.10 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.086942 | 0.086942 | 0.086942 | 0.0 | 0.35 Other | | 0.01071 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134332.0 ave 134332 max 134332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134332 Ave neighs/atom = 67.166000 Neighbor list builds = 0 Dangerous builds = 0 31301.3066006284 LAMMPS calculation completed