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 = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000458002 secs Initial system volume: 66430.1285195946 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13309.144 -13309.144 -13440 -13440 253.15 253.15 66430.129 66430.129 2103.9709 2103.9709 1000 -13172.725 -13172.725 -13312.645 -13312.645 270.68516 270.68516 67127.937 67127.937 -1001.2522 -1001.2522 Loop time of 27.1558 on 1 procs for 1000 steps with 4000 atoms Performance: 3.182 ns/day, 7.543 hours/ns, 36.825 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.557 | 26.557 | 26.557 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16387 | 0.16387 | 0.16387 | 0.0 | 0.60 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.37357 | 0.37357 | 0.37357 | 0.0 | 1.38 Other | | 0.06172 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13172.725 -13172.725 -13312.645 -13312.645 270.68516 270.68516 67127.937 67127.937 -1001.2522 -1001.2522 2000 -13179.912 -13179.912 -13310.772 -13310.772 253.15754 253.15754 66992.313 66992.313 380.25322 380.25322 Loop time of 28.214 on 1 procs for 1000 steps with 4000 atoms Performance: 3.062 ns/day, 7.837 hours/ns, 35.443 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.629 | 27.629 | 27.629 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13446 | 0.13446 | 0.13446 | 0.0 | 0.48 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.40866 | 0.40866 | 0.40866 | 0.0 | 1.45 Other | | 0.04163 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8118 ave 8118 max 8118 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: 558100 ave 558100 max 558100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558100 Ave neighs/atom = 139.525 Neighbor list builds = 0 Dangerous builds = 00 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13138.851 -13138.851 -13289.536 -13289.536 291.51074 291.51074 67101.156 67101.156 451.22794 451.22794 3000 -13138.537 -13138.537 -13288.055 -13288.055 289.25136 289.25136 67143.399 67143.399 123.5346 123.5346 Loop time of 27.1454 on 1 procs for 1000 steps with 4000 atoms Performance: 3.183 ns/day, 7.540 hours/ns, 36.839 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.634 | 26.634 | 26.634 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.42 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.33655 | 0.33655 | 0.33655 | 0.0 | 1.24 Other | | 0.06203 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8094 ave 8094 max 8094 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: 557978 ave 557978 max 557978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557978 Ave neighs/atom = 139.494 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13138.537 -13138.537 -13288.055 -13288.055 289.25136 289.25136 67143.399 67143.399 123.5346 123.5346 4000 -13134.233 -13134.233 -13289.102 -13289.102 299.60468 299.60468 67158.571 67158.571 -3.5355927 -3.5355927 Loop time of 28.3543 on 1 procs for 1000 steps with 4000 atoms Performance: 3.047 ns/day, 7.876 hours/ns, 35.268 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.754 | 27.754 | 27.754 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15266 | 0.15266 | 0.15266 | 0.0 | 0.54 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.36636 | 0.36636 | 0.36636 | 0.0 | 1.29 Other | | 0.08159 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8065 ave 8065 max 8065 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: 557954 ave 557954 max 557954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557954 Ave neighs/atom = 139.488 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13134.233 -13134.233 -13289.102 -13289.102 299.60468 299.60468 67158.571 67158.571 -3.5355927 -3.5355927 5000 -13140.218 -13140.218 -13291.068 -13291.068 291.83074 291.83074 67145.024 67145.024 -32.560122 -32.560122 Loop time of 26.5396 on 1 procs for 1000 steps with 4000 atoms Performance: 3.256 ns/day, 7.372 hours/ns, 37.680 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.993 | 25.993 | 25.993 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052868 | 0.052868 | 0.052868 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4513 | 0.4513 | 0.4513 | 0.0 | 1.70 Other | | 0.04191 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8070 ave 8070 max 8070 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: 557866 ave 557866 max 557866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557866 Ave neighs/atom = 139.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.094549663142, Press = 447.852077766765 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13140.218 -13140.218 -13291.068 -13291.068 291.83074 291.83074 67145.024 67145.024 -32.560122 -32.560122 6000 -13134.593 -13134.593 -13287.123 -13287.123 295.07849 295.07849 67202.42 67202.42 -430.98524 -430.98524 Loop time of 26.3535 on 1 procs for 1000 steps with 4000 atoms Performance: 3.279 ns/day, 7.320 hours/ns, 37.946 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.835 | 25.835 | 25.835 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10392 | 0.10392 | 0.10392 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33316 | 0.33316 | 0.33316 | 0.0 | 1.26 Other | | 0.08178 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8076 ave 8076 max 8076 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: 557960 ave 557960 max 557960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557960 Ave neighs/atom = 139.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.805734601411, Press = 53.212340299623 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13134.593 -13134.593 -13287.123 -13287.123 295.07849 295.07849 67202.42 67202.42 -430.98524 -430.98524 7000 -13140.798 -13140.798 -13292.956 -13292.956 294.35955 294.35955 67228.46 67228.46 -1173.8749 -1173.8749 Loop time of 26.0114 on 1 procs for 1000 steps with 4000 atoms Performance: 3.322 ns/day, 7.225 hours/ns, 38.445 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.466 | 25.466 | 25.466 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13236 | 0.13236 | 0.13236 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35141 | 0.35141 | 0.35141 | 0.0 | 1.35 Other | | 0.06156 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8042 ave 8042 max 8042 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: 557804 ave 557804 max 557804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557804 Ave neighs/atom = 139.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.040303195505, Press = 24.6760407341911 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13140.798 -13140.798 -13292.956 -13292.956 294.35955 294.35955 67228.46 67228.46 -1173.8749 -1173.8749 8000 -13135.205 -13135.205 -13286.321 -13286.321 292.34332 292.34332 67216.686 67216.686 -729.78463 -729.78463 Loop time of 24.8588 on 1 procs for 1000 steps with 4000 atoms Performance: 3.476 ns/day, 6.905 hours/ns, 40.227 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.369 | 24.369 | 24.369 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17361 | 0.17361 | 0.17361 | 0.0 | 0.70 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27404 | 0.27404 | 0.27404 | 0.0 | 1.10 Other | | 0.04198 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 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: 557782 ave 557782 max 557782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557782 Ave neighs/atom = 139.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.755937200182, Press = 9.45558780644883 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13135.205 -13135.205 -13286.321 -13286.321 292.34332 292.34332 67216.686 67216.686 -729.78463 -729.78463 9000 -13140.484 -13140.484 -13291.255 -13291.255 291.67538 291.67538 67176.782 67176.782 -389.54547 -389.54547 Loop time of 24.2984 on 1 procs for 1000 steps with 4000 atoms Performance: 3.556 ns/day, 6.750 hours/ns, 41.155 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.812 | 23.812 | 23.812 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072618 | 0.072618 | 0.072618 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39169 | 0.39169 | 0.39169 | 0.0 | 1.61 Other | | 0.02152 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8033 ave 8033 max 8033 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: 557756 ave 557756 max 557756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557756 Ave neighs/atom = 139.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.493012693142, Press = 4.81104724039682 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13140.484 -13140.484 -13291.255 -13291.255 291.67538 291.67538 67176.782 67176.782 -389.54547 -389.54547 10000 -13134.738 -13134.738 -13286.825 -13286.825 294.22306 294.22306 67180.415 67180.415 -194.24247 -194.24247 Loop time of 29.0141 on 1 procs for 1000 steps with 4000 atoms Performance: 2.978 ns/day, 8.059 hours/ns, 34.466 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.367 | 28.367 | 28.367 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093518 | 0.093518 | 0.093518 | 0.0 | 0.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.44421 | 0.44421 | 0.44421 | 0.0 | 1.53 Other | | 0.1092 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8092 ave 8092 max 8092 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: 557854 ave 557854 max 557854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557854 Ave neighs/atom = 139.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.867061040044, Press = 2.38222975709087 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13134.738 -13134.738 -13286.825 -13286.825 294.22306 294.22306 67180.415 67180.415 -194.24247 -194.24247 11000 -13140.186 -13140.186 -13289.363 -13289.363 288.59388 288.59388 67154.053 67154.053 -135.63694 -135.63694 Loop time of 29.6335 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.232 hours/ns, 33.746 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 | 29.025 | 29.025 | 29.025 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45359 | 0.45359 | 0.45359 | 0.0 | 1.53 Other | | 0.04181 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8035 ave 8035 max 8035 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: 557802 ave 557802 max 557802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557802 Ave neighs/atom = 139.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.023242968743, Press = 0.526948747434258 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13140.186 -13140.186 -13289.363 -13289.363 288.59388 288.59388 67154.053 67154.053 -135.63694 -135.63694 12000 -13133.877 -13133.877 -13287.359 -13287.359 296.92055 296.92055 67122.156 67122.156 513.25476 513.25476 Loop time of 29.0957 on 1 procs for 1000 steps with 4000 atoms Performance: 2.970 ns/day, 8.082 hours/ns, 34.369 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.576 | 28.576 | 28.576 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13317 | 0.13317 | 0.13317 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36507 | 0.36507 | 0.36507 | 0.0 | 1.25 Other | | 0.02182 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8041 ave 8041 max 8041 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: 557614 ave 557614 max 557614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557614 Ave neighs/atom = 139.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.493925930534, Press = 0.422474626975573 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13112.931 -13112.931 -13276.818 -13276.818 317.05052 317.05052 67209.431 67209.431 169.61821 169.61821 13000 -13119.864 -13119.864 -13281.596 -13281.596 312.88155 312.88155 67141.978 67141.978 647.45093 647.45093 Loop time of 28.0605 on 1 procs for 1000 steps with 4000 atoms Performance: 3.079 ns/day, 7.795 hours/ns, 35.637 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.538 | 27.538 | 27.538 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11584 | 0.11584 | 0.11584 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37462 | 0.37462 | 0.37462 | 0.0 | 1.34 Other | | 0.03156 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8013 ave 8013 max 8013 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: 557760 ave 557760 max 557760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557760 Ave neighs/atom = 139.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.443002157702, Press = -0.728545804207695 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13119.864 -13119.864 -13281.596 -13281.596 312.88155 312.88155 67141.978 67141.978 647.45093 647.45093 14000 -13116.343 -13116.343 -13276.631 -13276.631 310.08808 310.08808 67105.475 67105.475 1342.2721 1342.2721 Loop time of 26.8277 on 1 procs for 1000 steps with 4000 atoms Performance: 3.221 ns/day, 7.452 hours/ns, 37.275 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.323 | 26.323 | 26.323 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092561 | 0.092561 | 0.092561 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37107 | 0.37107 | 0.37107 | 0.0 | 1.38 Other | | 0.0413 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8004 ave 8004 max 8004 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: 557946 ave 557946 max 557946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557946 Ave neighs/atom = 139.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176301907292, Press = -3.12340421369252 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13116.343 -13116.343 -13276.631 -13276.631 310.08808 310.08808 67105.475 67105.475 1342.2721 1342.2721 15000 -13120.338 -13120.338 -13282.63 -13282.63 313.96534 313.96534 67168.255 67168.255 299.60538 299.60538 Loop time of 28.0102 on 1 procs for 1000 steps with 4000 atoms Performance: 3.085 ns/day, 7.781 hours/ns, 35.701 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.539 | 27.539 | 27.539 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1272 | 0.1272 | 0.1272 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32205 | 0.32205 | 0.32205 | 0.0 | 1.15 Other | | 0.02156 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8043 ave 8043 max 8043 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: 558204 ave 558204 max 558204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558204 Ave neighs/atom = 139.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.124297870758, Press = -4.02816783720401 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13120.338 -13120.338 -13282.63 -13282.63 313.96534 313.96534 67168.255 67168.255 299.60538 299.60538 16000 -13115.692 -13115.692 -13276.078 -13276.078 310.27886 310.27886 67230.731 67230.731 -159.8836 -159.8836 Loop time of 25.8387 on 1 procs for 1000 steps with 4000 atoms Performance: 3.344 ns/day, 7.177 hours/ns, 38.702 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.292 | 25.292 | 25.292 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 0.44 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33192 | 0.33192 | 0.33192 | 0.0 | 1.28 Other | | 0.1016 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8025 ave 8025 max 8025 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: 557918 ave 557918 max 557918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557918 Ave neighs/atom = 139.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.075460749324, Press = -2.90683406624853 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13115.692 -13115.692 -13276.078 -13276.078 310.27886 310.27886 67230.731 67230.731 -159.8836 -159.8836 17000 -13115.788 -13115.788 -13278.999 -13278.999 315.74396 315.74396 67293.229 67293.229 -1037.5788 -1037.5788 Loop time of 25.8056 on 1 procs for 1000 steps with 4000 atoms Performance: 3.348 ns/day, 7.168 hours/ns, 38.751 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.387 | 25.387 | 25.387 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1137 | 0.1137 | 0.1137 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.393 | 0.393 | 0.393 | 0.0 | 1.54 Other | | 0.02198 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8042 ave 8042 max 8042 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: 557980 ave 557980 max 557980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557980 Ave neighs/atom = 139.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.34206471066, Press = -4.92076888270623 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13092.57 -13092.57 -13264.081 -13264.081 331.79945 331.79945 67336.904 67336.904 -533.24723 -533.24723 18000 -13097.464 -13097.464 -13268.418 -13268.418 330.72318 330.72318 67409.916 67409.916 -1750.6694 -1750.6694 Loop time of 26.5558 on 1 procs for 1000 steps with 4000 atoms Performance: 3.254 ns/day, 7.377 hours/ns, 37.656 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.068 | 26.068 | 26.068 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09294 | 0.09294 | 0.09294 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37286 | 0.37286 | 0.37286 | 0.0 | 1.40 Other | | 0.02169 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7979 ave 7979 max 7979 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: 557608 ave 557608 max 557608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557608 Ave neighs/atom = 139.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.200846495399, Press = 0.202801999886488 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13097.464 -13097.464 -13268.418 -13268.418 330.72318 330.72318 67409.916 67409.916 -1750.6694 -1750.6694 19000 -13091.359 -13091.359 -13265.335 -13265.335 336.56766 336.56766 67226.651 67226.651 617.19612 617.19612 Loop time of 24.7772 on 1 procs for 1000 steps with 4000 atoms Performance: 3.487 ns/day, 6.883 hours/ns, 40.360 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.259 | 24.259 | 24.259 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072723 | 0.072723 | 0.072723 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39326 | 0.39326 | 0.39326 | 0.0 | 1.59 Other | | 0.05196 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7978 ave 7978 max 7978 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: 557408 ave 557408 max 557408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557408 Ave neighs/atom = 139.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201551803204, Press = 0.38152849281216 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13091.359 -13091.359 -13265.335 -13265.335 336.56766 336.56766 67226.651 67226.651 617.19612 617.19612 20000 -13094.869 -13094.869 -13266.65 -13266.65 332.32226 332.32226 67201.141 67201.141 854.27886 854.27886 Loop time of 24.5701 on 1 procs for 1000 steps with 4000 atoms Performance: 3.516 ns/day, 6.825 hours/ns, 40.700 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.143 | 24.143 | 24.143 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092694 | 0.092694 | 0.092694 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29251 | 0.29251 | 0.29251 | 0.0 | 1.19 Other | | 0.04193 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8008 ave 8008 max 8008 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: 557844 ave 557844 max 557844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557844 Ave neighs/atom = 139.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.232687485529, Press = -2.53717635183194 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13094.869 -13094.869 -13266.65 -13266.65 332.32226 332.32226 67201.141 67201.141 854.27886 854.27886 21000 -13094.478 -13094.478 -13265.331 -13265.331 330.52759 330.52759 67325.334 67325.334 -570.24443 -570.24443 Loop time of 22.8618 on 1 procs for 1000 steps with 4000 atoms Performance: 3.779 ns/day, 6.351 hours/ns, 43.741 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.355 | 22.355 | 22.355 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13236 | 0.13236 | 0.13236 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3124 | 0.3124 | 0.3124 | 0.0 | 1.37 Other | | 0.06188 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7985 ave 7985 max 7985 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: 557858 ave 557858 max 557858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557858 Ave neighs/atom = 139.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.378391429343, Press = -3.22381296913518 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13094.478 -13094.478 -13265.331 -13265.331 330.52759 330.52759 67325.334 67325.334 -570.24443 -570.24443 22000 -13092.532 -13092.532 -13266.042 -13266.042 335.66688 335.66688 67362.465 67362.465 -996.13901 -996.13901 Loop time of 23.5024 on 1 procs for 1000 steps with 4000 atoms Performance: 3.676 ns/day, 6.528 hours/ns, 42.549 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.094 | 23.094 | 23.094 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052715 | 0.052715 | 0.052715 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31362 | 0.31362 | 0.31362 | 0.0 | 1.33 Other | | 0.04183 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8032 ave 8032 max 8032 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: 557538 ave 557538 max 557538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557538 Ave neighs/atom = 139.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421619470066, Press = -0.0571371411952 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13092.532 -13092.532 -13266.042 -13266.042 335.66688 335.66688 67362.465 67362.465 -996.13901 -996.13901 23000 -13096.399 -13096.399 -13268.662 -13268.662 333.25551 333.25551 67251.323 67251.323 211.83763 211.83763 Loop time of 22.0389 on 1 procs for 1000 steps with 4000 atoms Performance: 3.920 ns/day, 6.122 hours/ns, 45.374 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.583 | 21.583 | 21.583 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052441 | 0.052441 | 0.052441 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34201 | 0.34201 | 0.34201 | 0.0 | 1.55 Other | | 0.06178 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7998 ave 7998 max 7998 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: 557462 ave 557462 max 557462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557462 Ave neighs/atom = 139.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444165789907, Press = -0.286984270831445 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13096.399 -13096.399 -13268.662 -13268.662 333.25551 333.25551 67251.323 67251.323 211.83763 211.83763 24000 -13095.695 -13095.695 -13269.67 -13269.67 336.56791 336.56791 67249.56 67249.56 197.64476 197.64476 Loop time of 22.8168 on 1 procs for 1000 steps with 4000 atoms Performance: 3.787 ns/day, 6.338 hours/ns, 43.827 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.38 | 22.38 | 22.38 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072669 | 0.072669 | 0.072669 | 0.0 | 0.32 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.32235 | 0.32235 | 0.32235 | 0.0 | 1.41 Other | | 0.04161 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8060 ave 8060 max 8060 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: 557754 ave 557754 max 557754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557754 Ave neighs/atom = 139.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.462159962827, Press = -1.19210424967857 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13095.695 -13095.695 -13269.67 -13269.67 336.56791 336.56791 67249.56 67249.56 197.64476 197.64476 25000 -13090.094 -13090.094 -13263.62 -13263.62 335.69783 335.69783 67268.858 67268.858 303.3614 303.3614 Loop time of 20.5779 on 1 procs for 1000 steps with 4000 atoms Performance: 4.199 ns/day, 5.716 hours/ns, 48.596 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.201 | 20.201 | 20.201 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05259 | 0.05259 | 0.05259 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28294 | 0.28294 | 0.28294 | 0.0 | 1.37 Other | | 0.04173 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8000 ave 8000 max 8000 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: 557852 ave 557852 max 557852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557852 Ave neighs/atom = 139.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.489099667707, Press = -1.54142363091362 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13090.094 -13090.094 -13263.62 -13263.62 335.69783 335.69783 67268.858 67268.858 303.3614 303.3614 26000 -13096.855 -13096.855 -13270.571 -13270.571 336.06433 336.06433 67327.411 67327.411 -811.7864 -811.7864 Loop time of 16.8618 on 1 procs for 1000 steps with 4000 atoms Performance: 5.124 ns/day, 4.684 hours/ns, 59.306 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.463 | 16.463 | 16.463 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072616 | 0.072616 | 0.072616 | 0.0 | 0.43 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.2852 | 0.2852 | 0.2852 | 0.0 | 1.69 Other | | 0.04141 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 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: 557600 ave 557600 max 557600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557600 Ave neighs/atom = 139.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.56303796445, Press = -2.33656390570878 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13096.855 -13096.855 -13270.571 -13270.571 336.06433 336.06433 67327.411 67327.411 -811.7864 -811.7864 27000 -13102.945 -13102.945 -13268.832 -13268.832 320.92098 320.92098 67297.154 67297.154 -471.52073 -471.52073 Loop time of 18.0341 on 1 procs for 1000 steps with 4000 atoms Performance: 4.791 ns/day, 5.009 hours/ns, 55.450 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.586 | 17.586 | 17.586 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 0.63 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.29308 | 0.29308 | 0.29308 | 0.0 | 1.63 Other | | 0.04174 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8030 ave 8030 max 8030 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: 557352 ave 557352 max 557352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557352 Ave neighs/atom = 139.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.483199914736, Press = 0.817383537177461 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13102.945 -13102.945 -13268.832 -13268.832 320.92098 320.92098 67297.154 67297.154 -471.52073 -471.52073 28000 -13093.995 -13093.995 -13263.842 -13263.842 328.58071 328.58071 67165.407 67165.407 1425.6671 1425.6671 Loop time of 19.9224 on 1 procs for 1000 steps with 4000 atoms Performance: 4.337 ns/day, 5.534 hours/ns, 50.195 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.569 | 19.569 | 19.569 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094621 | 0.094621 | 0.094621 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23686 | 0.23686 | 0.23686 | 0.0 | 1.19 Other | | 0.022 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7980 ave 7980 max 7980 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: 557680 ave 557680 max 557680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557680 Ave neighs/atom = 139.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395966364135, Press = 0.240941723374664 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13093.995 -13093.995 -13263.842 -13263.842 328.58071 328.58071 67165.407 67165.407 1425.6671 1425.6671 29000 -13091.264 -13091.264 -13265.529 -13265.529 337.1279 337.1279 67242.93 67242.93 435.22113 435.22113 Loop time of 20.3614 on 1 procs for 1000 steps with 4000 atoms Performance: 4.243 ns/day, 5.656 hours/ns, 49.113 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.946 | 19.946 | 19.946 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075922 | 0.075922 | 0.075922 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.23779 | 0.23779 | 0.23779 | 0.0 | 1.17 Other | | 0.102 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8024 ave 8024 max 8024 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: 557936 ave 557936 max 557936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557936 Ave neighs/atom = 139.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.334801121421, Press = -1.93243382043152 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13091.264 -13091.264 -13265.529 -13265.529 337.1279 337.1279 67242.93 67242.93 435.22113 435.22113 30000 -13096.983 -13096.983 -13267.317 -13267.317 329.52233 329.52233 67313.383 67313.383 -574.72516 -574.72516 Loop time of 17.2659 on 1 procs for 1000 steps with 4000 atoms Performance: 5.004 ns/day, 4.796 hours/ns, 57.917 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.918 | 16.918 | 16.918 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073361 | 0.073361 | 0.073361 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25238 | 0.25238 | 0.25238 | 0.0 | 1.46 Other | | 0.02178 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 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: 557866 ave 557866 max 557866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557866 Ave neighs/atom = 139.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36667735387, Press = -1.47188615998146 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13096.983 -13096.983 -13267.317 -13267.317 329.52233 329.52233 67313.383 67313.383 -574.72516 -574.72516 31000 -13091.312 -13091.312 -13268.101 -13268.101 342.01106 342.01106 67289.378 67289.378 -184.3454 -184.3454 Loop time of 15.3364 on 1 procs for 1000 steps with 4000 atoms Performance: 5.634 ns/day, 4.260 hours/ns, 65.205 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.989 | 14.989 | 14.989 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092999 | 0.092999 | 0.092999 | 0.0 | 0.61 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.21241 | 0.21241 | 0.21241 | 0.0 | 1.39 Other | | 0.04172 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8001 ave 8001 max 8001 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: 557516 ave 557516 max 557516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557516 Ave neighs/atom = 139.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.424390747728, Press = 0.0650344458530756 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13091.312 -13091.312 -13268.101 -13268.101 342.01106 342.01106 67289.378 67289.378 -184.3454 -184.3454 32000 -13100.764 -13100.764 -13272.114 -13272.114 331.48812 331.48812 67129.195 67129.195 1535.535 1535.535 Loop time of 15.3777 on 1 procs for 1000 steps with 4000 atoms Performance: 5.619 ns/day, 4.272 hours/ns, 65.029 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.097 | 15.097 | 15.097 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086121 | 0.086121 | 0.086121 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17255 | 0.17255 | 0.17255 | 0.0 | 1.12 Other | | 0.02215 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8015 ave 8015 max 8015 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: 557668 ave 557668 max 557668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557668 Ave neighs/atom = 139.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362871641159, Press = -0.598997339712295 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13100.764 -13100.764 -13272.114 -13272.114 331.48812 331.48812 67129.195 67129.195 1535.535 1535.535 33000 -13094.54 -13094.54 -13268.252 -13268.252 336.05845 336.05845 67279.102 67279.102 -48.837477 -48.837477 Loop time of 13.9926 on 1 procs for 1000 steps with 4000 atoms Performance: 6.175 ns/day, 3.887 hours/ns, 71.466 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.686 | 13.686 | 13.686 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072923 | 0.072923 | 0.072923 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21201 | 0.21201 | 0.21201 | 0.0 | 1.52 Other | | 0.02164 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7998 ave 7998 max 7998 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: 558072 ave 558072 max 558072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558072 Ave neighs/atom = 139.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.315328054792, Press = -2.77092914142812 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13094.54 -13094.54 -13268.252 -13268.252 336.05845 336.05845 67279.102 67279.102 -48.837477 -48.837477 34000 -13094.384 -13094.384 -13267.624 -13267.624 335.14347 335.14347 67356.44 67356.44 -1112.1827 -1112.1827 Loop time of 14.4153 on 1 procs for 1000 steps with 4000 atoms Performance: 5.994 ns/day, 4.004 hours/ns, 69.371 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.088 | 14.088 | 14.088 | 0.0 | 97.73 N | 0 | 0.0 | 0.00 Comm | 0.07402 | 0.07402 | 0.07402 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25283 | 0.25283 | 0.25283 | 0.0 | 1.47 Other | | 0.0414 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8102 ave 8102 max 8102 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: 558128 ave 558128 max 558128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558128 Ave neighs/atom = 139.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.778665476881, Press = 0.407843915909832 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13178.643 -13178.643 -13309.165 -13309.165 252.50444 252.50444 67022.911 67022.911 66.598166 66.598166 35000 -13181.855 -13181.855 -13311.039 -13311.039 249.91648 249.91648 67015.681 67015.681 99.318594 99.318594 Loop time of 13.9726 on 1 procs for 1000 steps with 4000 atoms Performance: 6.184 ns/day, 3.881 hours/ns, 71.569 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.687 | 13.687 | 13.687 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073016 | 0.073016 | 0.073016 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19094 | 0.19094 | 0.19094 | 0.0 | 1.37 Other | | 0.02138 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8103 ave 8103 max 8103 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: 558160 ave 558160 max 558160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558160 Ave neighs/atom = 139.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.78761007636, Press = 1.03985559004696 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13181.855 -13181.855 -13311.039 -13311.039 249.91648 249.91648 67015.681 67015.681 99.318594 99.318594 36000 -13176.096 -13176.096 -13305.658 -13305.658 250.64632 250.64632 67122.918 67122.918 -900.99938 -900.99938 Loop time of 13.4878 on 1 procs for 1000 steps with 4000 atoms Performance: 6.406 ns/day, 3.747 hours/ns, 74.141 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.24 | 13.24 | 13.24 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053814 | 0.053814 | 0.053814 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17214 | 0.17214 | 0.17214 | 0.0 | 1.28 Other | | 0.02163 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8102 ave 8102 max 8102 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: 558220 ave 558220 max 558220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558220 Ave neighs/atom = 139.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.774184598334, Press = -0.779607288282228 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13176.096 -13176.096 -13305.658 -13305.658 250.64632 250.64632 67122.918 67122.918 -900.99938 -900.99938 37000 -13179.587 -13179.587 -13309.691 -13309.691 251.69366 251.69366 66914.72 66914.72 1444.9827 1444.9827 Loop time of 15.5363 on 1 procs for 1000 steps with 4000 atoms Performance: 5.561 ns/day, 4.316 hours/ns, 64.365 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.175 | 15.175 | 15.175 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054416 | 0.054416 | 0.054416 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28471 | 0.28471 | 0.28471 | 0.0 | 1.83 Other | | 0.02184 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8097 ave 8097 max 8097 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: 557958 ave 557958 max 557958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557958 Ave neighs/atom = 139.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.765764819673, Press = 1.47044488457078 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13179.587 -13179.587 -13309.691 -13309.691 251.69366 251.69366 66914.72 66914.72 1444.9827 1444.9827 38000 -13178.099 -13178.099 -13309.767 -13309.767 254.72037 254.72037 67102.148 67102.148 -846.63357 -846.63357 Loop time of 19.0137 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.282 hours/ns, 52.594 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.665 | 18.665 | 18.665 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093964 | 0.093964 | 0.093964 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2333 | 0.2333 | 0.2333 | 0.0 | 1.23 Other | | 0.02175 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8122 ave 8122 max 8122 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: 558396 ave 558396 max 558396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558396 Ave neighs/atom = 139.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.77595467499, Press = 0.537380286331228 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13178.099 -13178.099 -13309.767 -13309.767 254.72037 254.72037 67102.148 67102.148 -846.63357 -846.63357 39000 -13179.869 -13179.869 -13310.117 -13310.117 251.97408 251.97408 66984.486 66984.486 627.78023 627.78023 Loop time of 18.8519 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.045 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.383 | 18.383 | 18.383 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093783 | 0.093783 | 0.093783 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35326 | 0.35326 | 0.35326 | 0.0 | 1.87 Other | | 0.02169 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 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: 558038 ave 558038 max 558038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558038 Ave neighs/atom = 139.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.761550982945, Press = 0.583050713921568 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13179.869 -13179.869 -13310.117 -13310.117 251.97408 251.97408 66984.486 66984.486 627.78023 627.78023 40000 -13178.496 -13178.496 -13308.004 -13308.004 250.54271 250.54271 67069.635 67069.635 -391.73826 -391.73826 Loop time of 17.6246 on 1 procs for 1000 steps with 4000 atoms Performance: 4.902 ns/day, 4.896 hours/ns, 56.739 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.342 | 17.342 | 17.342 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069137 | 0.069137 | 0.069137 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19206 | 0.19206 | 0.19206 | 0.0 | 1.09 Other | | 0.02159 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8099 ave 8099 max 8099 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: 558150 ave 558150 max 558150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558150 Ave neighs/atom = 139.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.793427814141, Press = 0.798853477098892 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13178.496 -13178.496 -13308.004 -13308.004 250.54271 250.54271 67069.635 67069.635 -391.73826 -391.73826 41000 -13181.362 -13181.362 -13310.138 -13310.138 249.12694 249.12694 67009.015 67009.015 233.48571 233.48571 Loop time of 18.5182 on 1 procs for 1000 steps with 4000 atoms Performance: 4.666 ns/day, 5.144 hours/ns, 54.001 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.21 | 18.21 | 18.21 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073244 | 0.073244 | 0.073244 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21359 | 0.21359 | 0.21359 | 0.0 | 1.15 Other | | 0.02166 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8087 ave 8087 max 8087 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: 558018 ave 558018 max 558018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558018 Ave neighs/atom = 139.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.787834552311, Press = -0.0317659937015612 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13181.362 -13181.362 -13310.138 -13310.138 249.12694 249.12694 67009.015 67009.015 233.48571 233.48571 42000 -13176.856 -13176.856 -13310.84 -13310.84 259.20047 259.20047 67040.752 67040.752 -28.470014 -28.470014 Loop time of 15.5091 on 1 procs for 1000 steps with 4000 atoms Performance: 5.571 ns/day, 4.308 hours/ns, 64.478 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.181 | 15.181 | 15.181 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093842 | 0.093842 | 0.093842 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21234 | 0.21234 | 0.21234 | 0.0 | 1.37 Other | | 0.02164 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8111 ave 8111 max 8111 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: 558192 ave 558192 max 558192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558192 Ave neighs/atom = 139.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.821124565152, Press = 1.63848027150318 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13176.856 -13176.856 -13310.84 -13310.84 259.20047 259.20047 67040.752 67040.752 -28.470014 -28.470014 43000 -13182.337 -13182.337 -13311.614 -13311.614 250.09612 250.09612 67045.947 67045.947 -264.30156 -264.30156 Loop time of 18.5694 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.852 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.242 | 18.242 | 18.242 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053372 | 0.053372 | 0.053372 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25266 | 0.25266 | 0.25266 | 0.0 | 1.36 Other | | 0.02157 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 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: 558124 ave 558124 max 558124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558124 Ave neighs/atom = 139.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.820301275847, Press = -0.153717372269555 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13182.337 -13182.337 -13311.614 -13311.614 250.09612 250.09612 67045.947 67045.947 -264.30156 -264.30156 44000 -13176.937 -13176.937 -13308.488 -13308.488 254.49385 254.49385 66995.345 66995.345 486.33975 486.33975 Loop time of 17.4731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.945 ns/day, 4.854 hours/ns, 57.231 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.105 | 17.105 | 17.105 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053365 | 0.053365 | 0.053365 | 0.0 | 0.31 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.29287 | 0.29287 | 0.29287 | 0.0 | 1.68 Other | | 0.02158 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8088 ave 8088 max 8088 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: 557972 ave 557972 max 557972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557972 Ave neighs/atom = 139.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813026653076, Press = 1.08702873875771 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13176.937 -13176.937 -13308.488 -13308.488 254.49385 254.49385 66995.345 66995.345 486.33975 486.33975 45000 -13180.515 -13180.515 -13310.018 -13310.018 250.53223 250.53223 67071.919 67071.919 -515.05633 -515.05633 Loop time of 16.5029 on 1 procs for 1000 steps with 4000 atoms Performance: 5.235 ns/day, 4.584 hours/ns, 60.595 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.147 | 16.147 | 16.147 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073008 | 0.073008 | 0.073008 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26203 | 0.26203 | 0.26203 | 0.0 | 1.59 Other | | 0.02132 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8101 ave 8101 max 8101 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: 558144 ave 558144 max 558144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558144 Ave neighs/atom = 139.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.815141704669, Press = 0.291844192305704 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13180.515 -13180.515 -13310.018 -13310.018 250.53223 250.53223 67071.919 67071.919 -515.05633 -515.05633 46000 -13178.179 -13178.179 -13310.528 -13310.528 256.03821 256.03821 67013.575 67013.575 244.91908 244.91908 Loop time of 17.9299 on 1 procs for 1000 steps with 4000 atoms Performance: 4.819 ns/day, 4.981 hours/ns, 55.773 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.605 | 17.605 | 17.605 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092847 | 0.092847 | 0.092847 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21083 | 0.21083 | 0.21083 | 86 | 0.20086 | 0.20086 | 0.0 | 1.16 Other | | 0.0714 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8024 ave 8024 max 8024 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: 557522 ave 557522 max 557522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557522 Ave neighs/atom = 139.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.865128758068, Press = -0.511035661422876 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13116.568 -13116.568 -13277.88 -13277.88 312.0694 312.0694 67301.524 67301.524 -1120.6779 -1120.6779 47000 -13116.535 -13116.535 -13277.373 -13277.373 311.15201 311.15201 67251.943 67251.943 -562.78481 -562.78481 Loop time of 15.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 5.413 ns/day, 4.434 hours/ns, 62.648 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.653 | 15.653 | 15.653 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073788 | 0.073788 | 0.073788 | 0.0 | 0.46 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.21219 | 0.21219 | 0.21219 | 0.0 | 1.33 Other | | 0.02323 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 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: 557618 ave 557618 max 557618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557618 Ave neighs/atom = 139.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859969442226, Press = 0.11300257157212 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13116.535 -13116.535 -13277.373 -13277.373 311.15201 311.15201 67251.943 67251.943 -562.78481 -562.78481 48000 -13117.708 -13117.708 -13277.574 -13277.574 309.27173 309.27173 67201.23 67201.23 148.60274 148.60274 Loop time of 17.3966 on 1 procs for 1000 steps with 4000 atoms Performance: 4.966 ns/day, 4.832 hours/ns, 57.483 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.001 | 17.001 | 17.001 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092377 | 0.092377 | 0.092377 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28173 | 0.28173 | 0.28173 | 0.0 | 1.62 Other | | 0.02151 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8035 ave 8035 max 8035 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: 557780 ave 557780 max 557780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557780 Ave neighs/atom = 139.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847057873262, Press = 0.00400039492798818 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13117.708 -13117.708 -13277.574 -13277.574 309.27173 309.27173 67201.23 67201.23 148.60274 148.60274 49000 -13116.382 -13116.382 -13278.695 -13278.695 314.00465 314.00465 67196.29 67196.29 198.90809 198.90809 Loop time of 15.1263 on 1 procs for 1000 steps with 4000 atoms Performance: 5.712 ns/day, 4.202 hours/ns, 66.110 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.881 | 14.881 | 14.881 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052585 | 0.052585 | 0.052585 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17162 | 0.17162 | 0.17162 | 0.0 | 1.13 Other | | 0.02135 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8060 ave 8060 max 8060 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: 557872 ave 557872 max 557872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557872 Ave neighs/atom = 139.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830365894787, Press = -0.228786088149211 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13116.382 -13116.382 -13278.695 -13278.695 314.00465 314.00465 67196.29 67196.29 198.90809 198.90809 50000 -13118.215 -13118.215 -13283.225 -13283.225 319.22376 319.22376 67209.065 67209.065 -149.34475 -149.34475 Loop time of 15.4464 on 1 procs for 1000 steps with 4000 atoms Performance: 5.594 ns/day, 4.291 hours/ns, 64.740 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.14 | 15.14 | 15.14 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052691 | 0.052691 | 0.052691 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2323 | 0.2323 | 0.2323 | 0.0 | 1.50 Other | | 0.02154 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8041 ave 8041 max 8041 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: 557788 ave 557788 max 557788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557788 Ave neighs/atom = 139.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842109640161, Press = -0.427379136488669 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13118.215 -13118.215 -13283.225 -13283.225 319.22376 319.22376 67209.065 67209.065 -149.34475 -149.34475 51000 -13112.035 -13112.035 -13275.171 -13275.171 315.59646 315.59646 67230.364 67230.364 -146.8424 -146.8424 Loop time of 19.1697 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.166 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092792 | 0.092792 | 0.092792 | 0.0 | 0.55 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2117 | 0.2117 | 0.2117 | 0.0 | 1.26 Other | | 0.04135 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8108 ave 8108 max 8108 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: 558404 ave 558404 max 558404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558404 Ave neighs/atom = 139.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.873754391674, Press = 0.97461446938449 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13179.053 -13179.053 -13311.454 -13311.454 256.1386 256.1386 67047.536 67047.536 -232.81583 -232.81583 52000 -13179.434 -13179.434 -13311.7 -13311.7 255.87735 255.87735 67036.478 67036.478 -93.975882 -93.975882 Loop time of 20.6125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.192 ns/day, 5.726 hours/ns, 48.514 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.225 | 20.225 | 20.225 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053229 | 0.053229 | 0.053229 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29303 | 0.29303 | 0.29303 | 0.0 | 1.42 Other | | 0.04146 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 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: 558008 ave 558008 max 558008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558008 Ave neighs/atom = 139.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.885814266558, Press = 0.203103872271977 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13179.434 -13179.434 -13311.7 -13311.7 255.87735 255.87735 67036.478 67036.478 -93.975882 -93.975882 53000 -13179.639 -13179.639 -13310.311 -13310.311 252.79264 252.79264 67051.353 67051.353 -217.42065 -217.42065 Loop time of 18.0184 on 1 procs for 1000 steps with 4000 atoms Performance: 4.795 ns/day, 5.005 hours/ns, 55.499 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.632 | 17.632 | 17.632 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056478 | 0.056478 | 0.056478 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30815 | 0.30815 | 0.30815 | 0.0 | 1.71 Other | | 0.02123 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8103 ave 8103 max 8103 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: 558022 ave 558022 max 558022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558022 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913226564098, Press = 0.742582225305565 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13179.639 -13179.639 -13310.311 -13310.311 252.79264 252.79264 67051.353 67051.353 -217.42065 -217.42065 54000 -13173.159 -13173.159 -13306.395 -13306.395 257.75365 257.75365 67027.447 67027.447 354.87002 354.87002 Loop time of 17.5669 on 1 procs for 1000 steps with 4000 atoms Performance: 4.918 ns/day, 4.880 hours/ns, 56.925 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.221 | 17.221 | 17.221 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05324 | 0.05324 | 0.05324 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27137 | 0.27137 | 0.27137 | 0.0 | 1.54 Other | | 0.0214 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8108 ave 8108 max 8108 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: 558244 ave 558244 max 558244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558244 Ave neighs/atom = 139.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.948124240642, Press = -0.156423237890493 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13173.159 -13173.159 -13306.395 -13306.395 257.75365 257.75365 67027.447 67027.447 354.87002 354.87002 55000 -13178.584 -13178.584 -13308.894 -13308.894 252.09341 252.09341 67043.313 67043.313 -53.917316 -53.917316 Loop time of 16.4097 on 1 procs for 1000 steps with 4000 atoms Performance: 5.265 ns/day, 4.558 hours/ns, 60.939 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.102 | 16.102 | 16.102 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053163 | 0.053163 | 0.053163 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21312 | 0.21312 | 0.21312 | 0.0 | 1.30 Other | | 0.04149 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8103 ave 8103 max 8103 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: 558308 ave 558308 max 558308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558308 Ave neighs/atom = 139.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.969085099757, Press = 1.4651839145947 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13178.584 -13178.584 -13308.894 -13308.894 252.09341 252.09341 67043.313 67043.313 -53.917316 -53.917316 56000 -13185.135 -13185.135 -13312.922 -13312.922 247.21188 247.21188 67036.296 67036.296 -235.36473 -235.36473 Loop time of 17.4964 on 1 procs for 1000 steps with 4000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.155 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.13 | 17.13 | 17.13 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072753 | 0.072753 | 0.072753 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27274 | 0.27274 | 0.27274 | 0.0 | 1.56 Other | | 0.02133 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8097 ave 8097 max 8097 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: 558132 ave 558132 max 558132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558132 Ave neighs/atom = 139.533 Neighbor list builds = 0 Dangerous builds = 0 67034.0290902862 LAMMPS calculation completed