LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.14348 5.14348 5.14348 Created orthogonal box = (0 0 0) to (51.4348 51.4348 51.4348) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000483036 secs Initial system volume: 136072.526342787 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -4170.0283 -4170.0283 -4342.2373 -4342.2373 333.15 333.15 136072.53 136072.53 1351.7748 1351.7748 1000 -3967.657 -3967.657 -4144.0621 -4144.0621 341.2677 341.2677 140744.91 140744.91 194.14087 194.14087 Loop time of 57.6706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.498 ns/day, 16.020 hours/ns, 17.340 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.92 | 56.92 | 56.92 | 0.0 | 98.70 Neigh | 0.16978 | 0.16978 | 0.16978 | 0.0 | 0.29 Comm | 0.16469 | 0.16469 | 0.16469 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.34981 | 0.34981 | 0.34981 | 0.0 | 0.61 Other | | 0.06584 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.12472e+06 ave 4.12472e+06 max 4.12472e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4124718 Ave neighs/atom = 1031.18 Neighbor list builds = 1 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) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3967.657 -3967.657 -4144.0621 -4144.0621 341.2677 341.2677 140744.91 140744.91 194.14087 194.14087 2000 -3988.7598 -3988.7598 -4161.049 -4161.049 333.30509 333.30509 140547.12 140547.12 -334.65733 -334.65733 Loop time of 53.9162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.977 hours/ns, 18.547 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.993 | 52.993 | 52.993 | 0.0 | 98.29 Neigh | 0.19201 | 0.19201 | 0.19201 | 0.0 | 0.36 Comm | 0.25475 | 0.25475 | 0.25475 | 0.0 | 0.47 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.41069 | 0.41069 | 0.41069 | 0.0 | 0.76 Other | | 0.06587 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17499 ave 17499 max 17499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.08808e+06 ave 4.08808e+06 max 4.08808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4088084 Ave neighs/atom = 1033.69 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) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -4074.2602 -4074.2602 -4210.4464 -4210.4464 263.46154 263.46154 139276.61 139276.61 -143.77245 -143.77245 3000 -4074.2804 -4074.2804 -4203.7208 -4203.7208 250.41122 250.41122 139376.6 139376.6 -76.392895 -76.392895 Loop time of 53.949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.986 hours/ns, 18.536 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.4 | 53.4 | 53.4 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14239 | 0.14239 | 0.14239 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.34012 | 0.34012 | 0.34012 | 0.0 | 0.63 Other | | 0.06631 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17483 ave 17483 max 17483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.14798e+06 ave 4.14798e+06 max 4.14798e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4147980 Ave neighs/atom = 1036.99 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) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -4074.2804 -4074.2804 -4203.7208 -4203.7208 250.41122 250.41122 139376.6 139376.6 -76.392895 -76.392895 4000 -4076.1661 -4076.1661 -4206.5788 -4206.5788 252.29207 252.29207 139272.67 139272.67 55.564125 55.564125 Loop time of 51.2063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.224 hours/ns, 19.529 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.557 | 50.557 | 50.557 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26347 | 0.26347 | 0.26347 | 0.0 | 0.51 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.33943 | 0.33943 | 0.33943 | 0.0 | 0.66 Other | | 0.04663 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17490 ave 17490 max 17490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.14067e+06 ave 4.14067e+06 max 4.14067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4140672 Ave neighs/atom = 1035.17 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) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -4076.1661 -4076.1661 -4206.5788 -4206.5788 252.29207 252.29207 139272.67 139272.67 55.564125 55.564125 5000 -4072.4837 -4072.4837 -4207.7488 -4207.7488 261.67955 261.67955 139154.88 139154.88 349.91045 349.91045 Loop time of 50.5956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.708 ns/day, 14.05s, 20.000 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.424 | 49.424 | 49.424 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20196 | 0.20196 | 0.20196 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29947 | 0.29947 | 0.29947 | 0.0 | 0.60 Other | | 0.07493 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17485 ave 17485 max 17485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.11123e+06 ave 4.11123e+06 max 4.11123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4111232 Ave neighs/atom = 1027.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.349736627249, Press = -123.935832187549 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -4028.0881 -4028.0881 -4184.6326 -4184.6326 302.84596 302.84596 139945.2 139945.2 -253.48678 -253.48678 6000 -4033.7738 -4033.7738 -4184.4691 -4184.4691 291.53032 291.53032 139899.07 139899.07 -169.18028 -169.18028 Loop time of 50.59 on 1 procs for 1000 steps with 4000 atoms Performance: 1.708 ns/day, 14.053 hours/ns, 19.767 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.088 | 50.088 | 50.088 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20312 | 0.20312 | 0.20312 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25263 | 0.25263 | 0.25263 | 0.0 | 0.50 Other | | 0.0465 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17480 ave 17480 max 17480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.11271e+06 ave 4.11271e+06 max 4.11271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4112710 Ave neighs/atom = 1028.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.258048934742, Press = -3.76715792057693 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -4033.7738 -4033.7738 -4184.4691 -4184.4691 291.53032 291.53032 139899.07 139899.07 -169.18028 -169.18028 7000 -4027.684 -4027.684 -4181.1672 -4181.1672 296.92377 296.92377 139857.87 139857.87 171.11054 171.11054 Loop time of 52.9568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.710 hours/ns, 18.883 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.257 | 52.257 | 52.257 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28736 | 0.28736 | 0.28736 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3692 | 0.3692 | 0.3692 | 0.0 | 0.70 Other | | 0.04335 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nghost: 17515 ave 17515 max 17515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.14197e+06 ave 4.14197e+06 max 4.14197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4141970 Ave neighs/atom = 1035.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.379595783049, Press = -4.7350252672109 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -4073.1036 -4073.1036 -4204.2143 -4204.2143 253.64247 253.64247 139416.6 139416.6 -187.19593 -187.19593 8000 -4074.9955 -4074.9955 -4206.6251 -4206.6251 254.6463 254.6463 139294.17 139294.17 5.0022136 5.0022136 Loop time of 50.0598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.905 hours/ns, 19.976 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.367 | 49.367 | 49.367 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2345 | 0.2345 | 0.2345 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37494 | 0.37494 | 0.37494 | 0.0 | 0.75 Other | | 0.08357 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17494 ave 17494 max 17494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.14109e+06 ave 4.14109e+06 max 4.14109e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4141086 Ave neighs/atom = 1035.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166594218826, Press = 1.25446703713517 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -4074.9955 -4074.9955 -4206.6251 -4206.6251 254.6463 254.6463 139294.17 139294.17 5.0022136 5.0022136 9000 -4072.4141 -4072.4141 -4201.8324 -4201.8324 250.36849 250.36849 139367.07 139367.07 80.865739 80.865739 Loop time of 49.6564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.740 ns/day, 13.793 hours/ns, 20.138 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.066 | 49.066 | 49.066 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27991 | 0.27991 | 0.27991 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2643 | 0.2643 | 0.2643 | 0.0 | 0.53 Other | | 0.0464 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17490 ave 17490 max 17490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.14417e+06 ave 4.14417e+06 max 4.14417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4144174 Ave neighs/atom = 1036.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.111038026916, Press = -0.703220247879874 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -4072.4141 -4072.4141 -4201.8324 -4201.8324 250.36849 250.36849 139367.07 139367.07 80.865739 80.865739 10000 -4074.5455 -4074.5455 -4206.576 -4206.576 255.42209 255.42209 139399.71 139399.71 -278.53451 -278.53451 Loop time of 48.7719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.548 hours/ns, 20.504 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.158 | 48.158 | 48.158 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2228 | 0.2228 | 0.2228 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32442 | 0.32442 | 0.32442 | 0.0 | 0.67 Other | | 0.06635 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17538 ave 17538 max 17538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.13825e+06 ave 4.13825e+06 max 4.13825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4138248 Ave neighs/atom = 1034.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.20201219093, Press = -0.555049661947292 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -4074.5455 -4074.5455 -4206.576 -4206.576 255.42209 255.42209 139399.71 139399.71 -278.53451 -278.53451 11000 -4074.2592 -4074.2592 -4203.9109 -4203.9109 250.82001 250.82001 139437.87 139437.87 -240.44878 -240.44878 Loop time of 47.4249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.822 ns/day, 13.174 hours/ns, 21.086 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.937 | 46.937 | 46.937 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16342 | 0.16342 | 0.16342 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25813 | 0.25813 | 0.25813 | 0.0 | 0.54 Other | | 0.06638 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17482 ave 17482 max 17482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.14247e+06 ave 4.14247e+06 max 4.14247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4142468 Ave neighs/atom = 1035.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.125122162597, Press = -1.34732399858688 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -4074.2592 -4074.2592 -4203.9109 -4203.9109 250.82001 250.82001 139437.87 139437.87 -240.44878 -240.44878 12000 -4074.5075 -4074.5075 -4205.7898 -4205.7898 253.97466 253.97466 139171.33 139171.33 394.39229 394.39229 Loop time of 47.6387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.233 hours/ns, 20.991 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.006 | 47.006 | 47.006 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20272 | 0.20272 | 0.20272 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36375 | 0.36375 | 0.36375 | 0.0 | 0.76 Other | | 0.06657 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17521 ave 17521 max 17521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.13843e+06 ave 4.13843e+06 max 4.13843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4138434 Ave neighs/atom = 1034.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.120898593553, Press = -0.772104705886858 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -4074.5075 -4074.5075 -4205.7898 -4205.7898 253.97466 253.97466 139171.33 139171.33 394.39229 394.39229 13000 -4077.8655 -4077.8655 -4207.2617 -4207.2617 250.32569 250.32569 139125.41 139125.41 416.22112 416.22112 Loop time of 49.8064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.735 ns/day, 13.835 hours/ns, 20.078 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.065 | 49.065 | 49.065 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2514 | 0.2514 | 0.2514 | 0.0 | 0.50 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.46332 | 0.46332 | 0.46332 | 0.0 | 0.93 Other | | 0.02675 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17514 ave 17514 max 17514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.14904e+06 ave 4.14904e+06 max 4.14904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4149038 Ave neighs/atom = 1037.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.106822406872, Press = 2.33790044580231 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -4077.8655 -4077.8655 -4207.2617 -4207.2617 250.32569 250.32569 139125.41 139125.41 416.22112 416.22112 14000 -4069.8761 -4069.8761 -4202.257 -4202.257 256.09985 256.09985 139549.61 139549.61 -440.08257 -440.08257 Loop time of 50.9871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.163 hours/ns, 19.613 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.31 | 50.31 | 50.31 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2227 | 0.2227 | 0.2227 | 0.0 | 0.44 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.40771 | 0.40771 | 0.40771 | 0.0 | 0.80 Other | | 0.04626 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17531 ave 17531 max 17531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.15222e+06 ave 4.15222e+06 max 4.15222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4152224 Ave neighs/atom = 1038.06 Neighbor list bui = 0 Dangerous builds = 0 flag: Temp = 273.112950806122, Press = -2.88227646131813 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -4049.9276 -4049.9276 -4191.6008 -4191.6008 274.07639 274.07639 139413.97 139413.97 675.45309 675.45309 15000 -4054.6932 -4054.6932 -4195.8083 -4195.8083 272.99674 272.99674 139533.65 139533.65 81.508775 81.508775 Loop time of 47.4913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.819 ns/day, 13.192 hours/ns, 21.056 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.831 | 46.831 | 46.831 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23199 | 0.23199 | 0.23199 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38222 | 0.38222 | 0.38222 | 0.0 | 0.80 Other | | 0.04599 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17490 ave 17490 max 17490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.13552e+06 ave 4.13552e+06 max 4.13552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4135520 Ave neighs/atom = 1033.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.00137575618, Press = -0.541954961013694 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -4054.6932 -4054.6932 -4195.8083 -4195.8083 272.99674 272.99674 139533.65 139533.65 81.508775 81.508775 16000 -4048.5299 -4048.5299 -4189.7253 -4189.7253 273.15222 273.15222 139678.07 139678.07 43.770398 43.770398 Loop time of 47.4142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.822 ns/day, 13.171 hours/ns, 21.091 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.922 | 46.922 | 46.922 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.263 | 0.263 | 0.263 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18345 | 0.18345 | 0.18345 | 0.0 | 0.39 Other | | 0.04614 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17529 ave 17529 max 17529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.13208e+06 ave 4.13208e+06 max 4.13208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4132076 Ave neighs/atom = 1033.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.054783975046, Press = -1.77334308211524 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -4048.5299 -4048.5299 -4189.7253 -4189.7253 273.15222 273.15222 139678.07 139678.07 43.770398 43.770398 17000 -4053.6891 -4053.6891 -4194.8924 -4194.8924 273.16754 273.16754 139709.93 139709.93 -357.51964 -357.51964 Loop time of 46.2082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.870 ns/day, 12.836 hours/ns, 21.641 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.674 | 45.674 | 45.674 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22404 | 0.22404 | 0.22404 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24369 | 0.24369 | 0.24369 | 0.0 | 0.53 Other | | 0.06638 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17490 ave 17490 max 17490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.12382e+06 ave 4.12382e+06 max 4.12382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4123824 Ave neighs/atom = 1030.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.110938294281, Press = -1.75554393762147 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -4053.6891 -4053.6891 -4194.8924 -4194.8924 273.16754 273.16754 139709.93 139709.93 -357.51964 -357.51964 18000 -4056.5222 -4056.5222 -4194.4485 -4194.4485 266.82768 266.82768 139442.74 139442.74 386.59944 386.59944 Loop time of 62.8305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.375 ns/day, 17.453 hours/ns, 15.916 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.975 | 61.975 | 61.975 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4224 | 0.4224 | 0.4224 | 0.0 | 0.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40759 | 0.40759 | 0.40759 | 0.0 | 0.65 Other | | 0.02548 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17499 ave 17499 max 17499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.12358e+06 ave 4.12358e+06 max 4.12358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4123580 Ave neighs/atom = 1030.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186666368473, Press = -0.91773124206671 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -4056.5222 -4056.5222 -4194.4485 -4194.4485 266.82768 266.82768 139442.74 139442.74 386.59944 386.59944 19000 -4051.1505 -4051.1505 -4192.4143 -4192.4143 273.28439 273.28439 139514.38 139514.38 329.38579 329.38579 Loop time of 64.4243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.896 hours/ns, 15.522 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.587 | 63.587 | 63.587 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29988 | 0.29988 | 0.29988 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46583 | 0.46583 | 0.46583 | 0.0 | 0.72 Other | | 0.07128 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17487 ave 17487 max 17487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.13441e+06 ave 4.13441e+06 max 4.13441e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4134408 Ave neighs/atom = 1033.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.103023012622, Press = -0.796885123343961 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -4051.1505 -4051.1505 -4192.4143 -4192.4143 273.28439 273.28439 139514.38 139514.38 329.38579 329.38579 20000 -4052.8354 -4052.8354 -4193.4625 -4193.4625 272.05256 272.05256 139584.86 139584.86 72.460122 72.460122 Loop time of 54.0766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.021 hours/ns, 18.492 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.561 | 53.561 | 53.561 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1901 | 0.1901 | 0.1901 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24755 | 0.24755 | 0.24755 | 0.0 | 0.46 Other | | 0.07739 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.13043e+06 ave 4.13043e+06 max 4.13043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4130434 Ave neighs/atom = 1032.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.166169902185, Press = -0.595689792056907 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -4052.8354 -4052.8354 -4193.4625 -4193.4625 272.05256 272.05256 139584.86 139584.86 72.460122 72.460122 21000 -4050.0164 -4050.0164 -4193.2009 -4193.2009 277.00016 277.00016 139570 139570 135.20801 135.20801 Loop time of 64.4986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.916 hours/ns, 15.504 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.608 | 63.608 | 63.608 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34985 | 0.34985 | 0.34985 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45239 | 0.45239 | 0.45239 | 0.0 | 0.70 Other | | 0.08812 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17471 ave 17471 max 17471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.12952e+06 ave 4.12952e+06 max 4.12952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4129522 Ave neighs/atom = 1032.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18333963438, Press = -0.875274031728161 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -4050.0164 -4050.0164 -4193.2009 -4193.2009 277.00016 277.00016 139570 139570 135.20801 135.20801 22000 -4052.1716 -4052.1716 -4194.3849 -4194.3849 275.12131 275.12131 139337.29 139337.29 706.25413 706.25413 Loop time of 56.9296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.518 ns/day, 15.814 hours/ns, 17.566 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.144 | 56.144 | 56.144 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26636 | 0.26636 | 0.26636 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30753 | 0.30753 | 0.30753 | 0.0 | 0.54 Other | | 0.2122 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17496 ave 17496 max 17496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.13035e+06 ave 4.13035e+06 max 4.13035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4130350 Ave neighs/atom = 1032.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.17520796708, Press = -0.304083979303401 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -4052.1716 -4052.1716 -4194.3849 -4194.3849 275.12131 275.12131 139337.29 139337.29 706.25413 706.25413 23000 -4051.7434 -4051.7434 -4194.1241 -4194.1241 275.44521 275.44521 139577.86 139577.86 52.745081 52.745081 Loop time of 61.1488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.986 hours/ns, 16.354 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.579 | 60.579 | 60.579 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16714 | 0.16714 | 0.16714 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35359 | 0.35359 | 0.35359 | 0.0 | 0.58 Other | | 0.04945 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.13735e+06 ave 4.13735e+06 max 4.13735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4137346 Ave neighs/atom = 1034.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203484306269, Press = -0.869166738595027 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -4051.7434 -4051.7434 -4194.1241 -4194.1241 275.44521 275.44521 139577.86 139577.86 52.745081 52.745081 24000 -4047.8228 -4047.8228 -4187.9246 -4187.9246 271.03642 271.03642 139569.27 139569.27 450.95934 450.95934 Loop time of 61.3832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.051 hours/ns, 16.291 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.741 | 60.741 | 60.741 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20233 | 0.20233 | 0.20233 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41493 | 0.41493 | 0.41493 | 0.0 | 0.68 Other | | 0.02518 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17508 ave 17508 max 17508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.1291e+06 ave 4.1291e+06 max 4.1291e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4129102 Ave neighs/atom = 1032.28 Neighbor list builds = 0 Dangerous builds = 0 139609.819976169 LAMMPS calculation completed