LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.3035111 6.3035111 6.3035111 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (63.035111 63.035111 63.035111) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.002 seconds Initial system volume: 250465.295928465 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -25453.359 -25453.359 -25756.462 -25756.462 293.15 293.15 250465.3 250465.3 1292.5922 1292.5922 1000 -25118.809 -25118.809 -25449.653 -25449.653 319.97964 319.97964 253253.1 253253.1 236.19426 236.19426 Loop time of 30.5654 on 1 procs for 1000 steps with 8000 atoms Performance: 2.827 ns/day, 8.490 hours/ns, 32.717 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.083 | 30.083 | 30.083 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051086 | 0.051086 | 0.051086 | 0.0 | 0.17 Output | 6e-05 | 6e-05 | 6e-05 | 0.0 | 0.00 Modify | 0.39505 | 0.39505 | 0.39505 | 0.0 | 1.29 Other | | 0.03578 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -25118.809 -25118.809 -25449.653 -25449.653 319.97964 319.97964 253253.1 253253.1 236.19426 236.19426 2000 -25152.919 -25152.919 -25446.171 -25446.171 283.62198 283.62198 253285.86 253285.86 57.048051 57.048051 Loop time of 33.1077 on 1 procs for 1000 steps with 8000 atoms Performance: 2.610 ns/day, 9.197 hours/ns, 30.204 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.595 | 32.595 | 32.595 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051163 | 0.051163 | 0.051163 | 0.0 | 0.15 Output | 7.05e-05 | 7.05e-05 | 7.05e-05 | 0.0 | 0.00 Modify | 0.42639 | 0.42639 | 0.42639 | 0.0 | 1.29 Other | | 0.03547 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 mn Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288708.0 ave 288708 max 288708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288708 Ave neighs/atom = 36.088500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -25069.342 -25069.342 -25396.918 -25396.918 316.81867 316.81867 253837.73 253837.73 -109.27894 -109.27894 3000 -25052.344 -25052.344 -25399.978 -25399.978 336.21879 336.21879 253862.27 253862.27 8.9502103 8.9502103 Loop time of 32.2369 on 1 procs for 1000 steps with 8000 atoms Performance: 2.680 ns/day, 8.955 hours/ns, 31.020 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.755 | 31.755 | 31.755 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052081 | 0.052081 | 0.052081 | 0.0 | 0.16 Output | 7.12e-05 | 7.12e-05 | 7.12e-05 | 0.0 | 0.00 Modify | 0.3857 | 0.3857 | 0.3857 | 0.0 | 1.20 Other | | 0.04437 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289092.0 ave 289092 max 289092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289092 Ave neighs/atom = 36.136500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -25052.344 -25052.344 -25399.978 -25399.978 336.21879 336.21879 253862.27 253862.27 8.9502103 8.9502103 4000 -25062.338 -25062.338 -25393.603 -25393.603 320.38754 320.38754 253632.41 253632.41 383.15077 383.15077 Loop time of 34.0427 on 1 procs for 1000 steps with 8000 atoms Performance: 2.538 ns/day, 9.456 hours/ns, 29.375 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.536 | 33.536 | 33.536 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072251 | 0.072251 | 0.072251 | 0.0 | 0.21 Output | 5.77e-05 | 5.77e-05 | 5.77e-05 | 0.0 | 0.00 Modify | 0.37988 | 0.37988 | 0.37988 | 0.0 | 1.12 Other | | 0.05457 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288874.0 ave 288874 max 288874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288874 Ave neighs/atom = 36.109250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -25062.338 -25062.338 -25393.603 -25393.603 320.38754 320.38754 253632.41 253632.41 383.15077 383.15077 5000 -25056.876 -25056.876 -25406.598 -25406.598 338.23812 338.23812 253877.98 253877.98 -152.73612 -152.73612 Loop time of 31.2151 on 1 procs for 1000 steps with 8000 atoms Performance: 2.768 ns/day, 8.671 hours/ns, 32.036 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.749 | 30.749 | 30.749 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072123 | 0.072123 | 0.072123 | 0.0 | 0.23 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.35948 | 0.35948 | 0.35948 | 0.0 | 1.15 Other | | 0.03458 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289416.0 ave 289416 max 289416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289416 Ave neighs/atom = 36.177000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.722494200468, Press = -250.950990510946 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -25056.876 -25056.876 -25406.598 -25406.598 338.23812 338.23812 253877.98 253877.98 -152.73612 -152.73612 6000 -25058.464 -25058.464 -25401.965 -25401.965 332.22147 332.22147 254010.7 254010.7 -326.28362 -326.28362 Loop time of 30.6201 on 1 procs for 1000 steps with 8000 atoms Performance: 2.822 ns/day, 8.506 hours/ns, 32.658 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.204 | 30.204 | 30.204 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051386 | 0.051386 | 0.051386 | 0.0 | 0.17 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.33019 | 0.33019 | 0.33019 | 0.0 | 1.08 Other | | 0.03436 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288526.0 ave 288526 max 288526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288526 Ave neighs/atom = 36.065750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.140488831846, Press = -7.08259993523487 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -25058.464 -25058.464 -25401.965 -25401.965 332.22147 332.22147 254010.7 254010.7 -326.28362 -326.28362 7000 -25055.867 -25055.867 -25395.353 -25395.353 328.33807 328.33807 253644 253644 334.20867 334.20867 Loop time of 27.593 on 1 procs for 1000 steps with 8000 atoms Performance: 3.131 ns/day, 7.665 hours/ns, 36.241 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.181 | 27.181 | 27.181 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051436 | 0.051436 | 0.051436 | 0.0 | 0.19 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.32616 | 0.32616 | 0.32616 | 0.0 | 1.18 Other | | 0.03404 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288350.0 ave 288350 max 288350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288350 Ave neighs/atom = 36.043750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.028655542115, Press = 3.74521456347978 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -25055.867 -25055.867 -25395.353 -25395.353 328.33807 328.33807 253644 253644 334.20867 334.20867 8000 -25060.309 -25060.309 -25408.807 -25408.807 337.05464 337.05464 253565.99 253565.99 396.78448 396.78448 Loop time of 27.9876 on 1 procs for 1000 steps with 8000 atoms Performance: 3.087 ns/day, 7.774 hours/ns, 35.730 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.56 | 27.56 | 27.56 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050811 | 0.050811 | 0.050811 | 0.0 | 0.18 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.34144 | 0.34144 | 0.34144 | 0.0 | 1.22 Other | | 0.03527 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289712.0 ave 289712 max 289712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289712 Ave neighs/atom = 36.214000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.134588580924, Press = -5.94967617537749 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -25060.309 -25060.309 -25408.807 -25408.807 337.05464 337.05464 253565.99 253565.99 396.78448 396.78448 9000 -25053.772 -25053.772 -25401.851 -25401.851 336.64931 336.64931 253930.28 253930.28 -165.86839 -165.86839 Loop time of 26.3982 on 1 procs for 1000 steps with 8000 atoms Performance: 3.273 ns/day, 7.333 hours/ns, 37.881 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.995 | 25.995 | 25.995 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0496 | 0.0496 | 0.0496 | 0.0 | 0.19 Output | 5.48e-05 | 5.48e-05 | 5.48e-05 | 0.0 | 0.00 Modify | 0.31927 | 0.31927 | 0.31927 | 0.0 | 1.21 Other | | 0.03403 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289038.0 ave 289038 max 289038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289038 Ave neighs/atom = 36.129750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.325549643918, Press = -5.64882411789624 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -25053.772 -25053.772 -25401.851 -25401.851 336.64931 336.64931 253930.28 253930.28 -165.86839 -165.86839 10000 -25053.81 -25053.81 -25408.031 -25408.031 342.58928 342.58928 254012.58 254012.58 -333.64879 -333.64879 Loop time of 26.6626 on 1 procs for 1000 steps with 8000 atoms Performance: 3.240 ns/day, 7.406 hours/ns, 37.506 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.257 | 26.257 | 26.257 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050002 | 0.050002 | 0.050002 | 0.0 | 0.19 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.32108 | 0.32108 | 0.32108 | 0.0 | 1.20 Other | | 0.03426 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288490.0 ave 288490 max 288490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288490 Ave neighs/atom = 36.061250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.150445788595, Press = -1.81068129349437 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -25053.81 -25053.81 -25408.031 -25408.031 342.58928 342.58928 254012.58 254012.58 -333.64879 -333.64879 11000 -25057.606 -25057.606 -25398.768 -25398.768 329.9585 329.9585 253804.28 253804.28 70.176072 70.176072 Loop time of 26.5447 on 1 procs for 1000 steps with 8000 atoms Performance: 3.255 ns/day, 7.374 hours/ns, 37.672 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.138 | 26.138 | 26.138 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049736 | 0.049736 | 0.049736 | 0.0 | 0.19 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.3233 | 0.3233 | 0.3233 | 0.0 | 1.22 Other | | 0.03374 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287972.0 ave 287972 max 287972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287972 Ave neighs/atom = 35.996500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.155604219865, Press = -1.32173983408165 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -25057.606 -25057.606 -25398.768 -25398.768 329.9585 329.9585 253804.28 253804.28 70.176072 70.176072 12000 -25061.377 -25061.377 -25398.856 -25398.856 326.39777 326.39777 253804.29 253804.29 49.093662 49.093662 Loop time of 26.4846 on 1 procs for 1000 steps with 8000 atoms Performance: 3.262 ns/day, 7.357 hours/ns, 37.758 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.081 | 26.081 | 26.081 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051994 | 0.051994 | 0.051994 | 0.0 | 0.20 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.3179 | 0.3179 | 0.3179 | 0.0 | 1.20 Other | | 0.03375 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288894.0 ave 288894 max 288894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288894 Ave neighs/atom = 36.111750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.273780605507, Press = -1.50088541218373 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -25061.377 -25061.377 -25398.856 -25398.856 326.39777 326.39777 253804.29 253804.29 49.093662 49.093662 13000 -25058.465 -25058.465 -25404.855 -25404.855 335.01635 335.01635 253825.8 253825.8 -11.904924 -11.904924 Loop time of 26.4492 on 1 procs for 1000 steps with 8000 atoms Performance: 3.267 ns/day, 7.347 hours/ns, 37.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.045 | 26.045 | 26.045 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049769 | 0.049769 | 0.049769 | 0.0 | 0.19 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.32039 | 0.32039 | 0.32039 | 0.0 | 1.21 Other | | 0.03361 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289146.0 ave 289146 max 289146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289146 Ave neighs/atom = 36.143250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.354338912432, Press = -0.613711371395785 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -25058.465 -25058.465 -25404.855 -25404.855 335.01635 335.01635 253825.8 253825.8 -11.904924 -11.904924 14000 -25059.571 -25059.571 -25403.07 -25403.07 332.21884 332.21884 253715.22 253715.22 224.99707 224.99707 Loop time of 26.4822 on 1 procs for 1000 steps with 8000 atoms Performance: 3.263 ns/day, 7.356 hours/ns, 37.761 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.078 | 26.078 | 26.078 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050201 | 0.050201 | 0.050201 | 0.0 | 0.19 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.3199 | 0.3199 | 0.3199 | 0.0 | 1.21 Other | | 0.0338 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288736.0 ave 288736 max 288736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288736 Ave neighs/atom = 36.092000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415350941995, Press = -1.43264133307902 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -25059.571 -25059.571 -25403.07 -25403.07 332.21884 332.21884 253715.22 253715.22 224.99707 224.99707 15000 -25056.463 -25056.463 -25408.708 -25408.708 340.67798 340.67798 253892.81 253892.81 -90.80382 -90.80382 Loop time of 26.6109 on 1 procs for 1000 steps with 8000 atoms Performance: 3.247 ns/day, 7.392 hours/ns, 37.579 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.203 | 26.203 | 26.203 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050136 | 0.050136 | 0.050136 | 0.0 | 0.19 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.32437 | 0.32437 | 0.32437 | 0.0 | 1.22 Other | | 0.03383 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288868.0 ave 288868 max 288868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288868 Ave neighs/atom = 36.108500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415013775462, Press = -1.92818177171859 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -25056.463 -25056.463 -25408.708 -25408.708 340.67798 340.67798 253892.81 253892.81 -90.80382 -90.80382 16000 -25060.79 -25060.79 -25405.281 -25405.281 333.17829 333.17829 253899.85 253899.85 -82.656152 -82.656152 Loop time of 26.266 on 1 procs for 1000 steps with 8000 atoms Performance: 3.289 ns/day, 7.296 hours/ns, 38.072 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.865 | 25.865 | 25.865 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049708 | 0.049708 | 0.049708 | 0.0 | 0.19 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.31732 | 0.31732 | 0.31732 | 0.0 | 1.21 Other | | 0.03348 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288184.0 ave 288184 max 288184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288184 Ave neighs/atom = 36.023000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353032953285, Press = 0.0874196171136558 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -25060.79 -25060.79 -25405.281 -25405.281 333.17829 333.17829 253899.85 253899.85 -82.656152 -82.656152 17000 -25061.198 -25061.198 -25403.629 -25403.629 331.18636 331.18636 253471.95 253471.95 605.28981 605.28981 Loop time of 25.2849 on 1 procs for 1000 steps with 8000 atoms Performance: 3.417 ns/day, 7.024 hours/ns, 39.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.896 | 24.896 | 24.896 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047476 | 0.047476 | 0.047476 | 0.0 | 0.19 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.30925 | 0.30925 | 0.30925 | 0.0 | 1.22 Other | | 0.03258 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288544.0 ave 288544 max 288544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288544 Ave neighs/atom = 36.068000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.319991383576, Press = -0.903637081079346 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -25061.198 -25061.198 -25403.629 -25403.629 331.18636 331.18636 253471.95 253471.95 605.28981 605.28981 18000 -25061.061 -25061.061 -25404.247 -25404.247 331.91681 331.91681 253922.04 253922.04 -173.94509 -173.94509 Loop time of 25.5885 on 1 procs for 1000 steps with 8000 atoms Performance: 3.377 ns/day, 7.108 hours/ns, 39.080 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.197 | 25.197 | 25.197 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048043 | 0.048043 | 0.048043 | 0.0 | 0.19 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.31104 | 0.31104 | 0.31104 | 0.0 | 1.22 Other | | 0.0327 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289190.0 ave 289190 max 289190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289190 Ave neighs/atom = 36.148750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 3s = 0.827696264429674 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -25144.527 -25144.527 -25444.765 -25444.765 290.37952 290.37952 253530.37 253530.37 -201.81417 -201.81417 19000 -25144.707 -25144.707 -25442.007 -25442.007 287.53806 287.53806 253681.49 253681.49 -464.47817 -464.47817 Loop time of 25.4324 on 1 procs for 1000 steps with 8000 atoms Performance: 3.397 ns/day, 7.065 hours/ns, 39.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.042 | 25.042 | 25.042 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047638 | 0.047638 | 0.047638 | 0.0 | 0.19 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.30968 | 0.30968 | 0.30968 | 0.0 | 1.22 Other | | 0.0327 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288186.0 ave 288186 max 288186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288186 Ave neighs/atom = 36.023250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.154162235987, Press = 0.57518328158231 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -25144.707 -25144.707 -25442.007 -25442.007 287.53806 287.53806 253681.49 253681.49 -464.47817 -464.47817 20000 -25139.12 -25139.12 -25444.668 -25444.668 295.51529 295.51529 253701.69 253701.69 -475.77633 -475.77633 Loop time of 25.5033 on 1 procs for 1000 steps with 8000 atoms Performance: 3.388 ns/day, 7.084 hours/ns, 39.211 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.111 | 25.111 | 25.111 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047578 | 0.047578 | 0.047578 | 0.0 | 0.19 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.31138 | 0.31138 | 0.31138 | 0.0 | 1.22 Other | | 0.03287 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287988.0 ave 287988 max 287988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287988 Ave neighs/atom = 35.998500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.166051401836, Press = 0.205721946521553 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -25139.12 -25139.12 -25444.668 -25444.668 295.51529 295.51529 253701.69 253701.69 -475.77633 -475.77633 21000 -25151.72 -25151.72 -25447.626 -25447.626 286.18944 286.18944 253563.92 253563.92 -283.67538 -283.67538 Loop time of 24.5943 on 1 procs for 1000 steps with 8000 atoms Performance: 3.513 ns/day, 6.832 hours/ns, 40.660 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.212 | 24.212 | 24.212 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046009 | 0.046009 | 0.046009 | 0.0 | 0.19 Output | 6.22e-05 | 6.22e-05 | 6.22e-05 | 0.0 | 0.00 Modify | 0.3047 | 0.3047 | 0.3047 | 0.0 | 1.24 Other | | 0.03189 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287612.0 ave 287612 max 287612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287612 Ave neighs/atom = 35.951500 Neighbor list builds = 0 Dangerous builds = 0 253411.89238808 LAMMPS calculation completed