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 = 4.02485 4.02485 4.02485 Created orthogonal box = (0 0 0) to (40.2485 40.2485 40.2485) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000472784 secs Initial system volume: 65200.0009270542 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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 -10432.386 -10432.386 -10583.918 -10583.918 293.15 293.15 65200.001 65200.001 2482.4377 2482.4377 1000 -10262.806 -10262.806 -10423.303 -10423.303 310.49181 310.49181 66717.465 66717.465 -193.00923 -193.00923 Loop time of 18.7757 on 1 procs for 1000 steps with 4000 atoms Performance: 4.602 ns/day, 5.215 hours/ns, 53.260 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.414 | 18.414 | 18.414 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092885 | 0.092885 | 0.092885 | 0.0 | 0.49 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.22676 | 0.22676 | 0.22676 | 0.0 | 1.21 Other | | 0.0416 | | | 0.22 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 -10262.806 -10262.806 -10423.303 -10423.303 310.49181 310.49181 66717.465 66717.465 -193.00923 -193.00923 2000 -10280.338 -10280.338 -10427.291 -10427.291 284.28991 284.28991 66666.655 66666.655 -128.33428 -128.33428 Loop time of 17.8887 on 1 procs for 1000 steps with 4000 atoms Performance: 4.830 ns/day, 4.969 hours/ns, 55.901 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.558 | 17.558 | 17.558 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053261 | 0.053261 | 0.053261 | 0.0 | 0.30 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23602 | 0.23602 | 0.23602 | 0.0 | 1.32 Other | | 0.04153 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 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: 565056 ave 565056 max 565056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565056 Ave neighs/atom = 141.264 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) = 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 -10280.338 -10280.338 -10427.291 -10427.291 284.28991 284.28991 66666.655 66666.655 -128.33428 -128.33428 3000 -10268.81 -10268.81 -10421.369 -10421.369 295.13591 295.13591 66729.239 66729.239 -107.28312 -107.28312 Loop time of 16.4111 on 1 procs for 1000 steps with 4000 atoms Performance: 5.265 ns/day, 4.559 hours/ns, 60.934 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 | 16.03 | 16.03 | 16.03 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072968 | 0.072968 | 0.072968 | 0.0 | 0.44 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28644 | 0.28644 | 0.28644 | 0.0 | 1.75 Other | | 0.02156 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 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: 565138 ave 565138 max 565138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565138 Ave neighs/atom = 141.285 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 -10268.81 -10268.81 -10421.369 -10421.369 295.13591 295.13591 66729.239 66729.239 -107.28312 -107.28312 4000 -10278.168 -10278.168 -10425.876 -10425.876 285.7512 285.7512 66651.045 66651.045 271.4695 271.4695 Loop time of 17.215 on 1 procs for 1000 steps with 4000 atoms Performance: 5.019 ns/day, 4.782 hours/ns, 58.089 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.833 | 16.833 | 16.833 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053229 | 0.053229 | 0.053229 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28677 | 0.28677 | 0.28677 | 0.0 | 1.67 Other | | 0.04153 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 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: 565304 ave 565304 max 565304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565304 Ave neighs/atom = 141.326 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 -10278.168 -10278.168 -10425.876 -10425.876 285.7512 285.7512 66651.045 66651.045 271.4695 271.4695 5000 -10270.311 -10270.311 -10422.698 -10422.698 294.80261 294.80261 66728.73 66728.73 -253.91519 -253.91519 Loop time of 17.8678 on 1 procs for 1000 steps with 4000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.967 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.545 | 17.545 | 17.545 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094648 | 0.094648 | 0.094648 | 0.0 | 0.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20625 | 0.20625 | 0.20625 | 0.0 | 1.15 Other | | 0.02152 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 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: 565544 ave 565544 max 565544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565544 Ave neighs/atom = 141.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.368722196752, Press = -671.472833798957 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 -10270.311 -10270.311 -10422.698 -10422.698 294.80261 294.80261 66728.73 66728.73 -253.91519 -253.91519 6000 -10276.458 -10276.458 -10426.751 -10426.751 290.75095 290.75095 66779.121 66779.121 -1244.3618 -1244.3618 Loop time of 25.3412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.409 ns/day, 7.039 hours/ns, 39.461 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 | 24.934 | 24.934 | 24.934 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053403 | 0.053403 | 0.053403 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33243 | 0.33243 | 0.33243 | 0.0 | 1.31 Other | | 0.02168 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 565352 ave 565352 max 565352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565352 Ave neighs/atom = 141.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.786489409054, Press = -44.6069531538161 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 -10276.458 -10276.458 -10426.751 -10426.751 290.75095 290.75095 66779.121 66779.121 -1244.3618 -1244.3618 7000 -10272.47 -10272.47 -10425.87 -10425.87 296.76337 296.76337 66762.922 66762.922 -989.34396 -989.34396 Loop time of 25.3485 on 1 procs for 1000 steps with 4000 atoms Performance: 3.408 ns/day, 7.041 hours/ns, 39.450 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 | 24.71 | 24.71 | 24.71 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17385 | 0.17385 | 0.17385 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44313 | 0.44313 | 0.44313 | 0.0 | 1.75 Other | | 0.02175 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 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: 565010 ave 565010 max 565010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565010 Ave neighs/atom = 141.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.293585686782, Press = -12.6859079840699 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 -10272.47 -10272.47 -10425.87 -10425.87 296.76337 296.76337 66762.922 66762.922 -989.34396 -989.34396 8000 -10274.461 -10274.461 -10423.925 -10423.925 289.14805 289.14805 66646.19 66646.19 474.12794 474.12794 Loop time of 25.2068 on 1 procs for 1000 steps with 4000 atoms Performance: 3.428 ns/day, 7.002 hours/ns, 39.672 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 | 24.72 | 24.72 | 24.72 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093262 | 0.093262 | 0.093262 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33145 | 0.33145 | 0.33145 | 0.0 | 1.31 Other | | 0.06167 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 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: 564976 ave 564976 max 564976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564976 Ave neighs/atom = 141.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.0263667336, Press = 3.92947295424049 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 -10274.461 -10274.461 -10423.925 -10423.925 289.14805 289.14805 66646.19 66646.19 474.12794 474.12794 9000 -10270.637 -10270.637 -10423.506 -10423.506 295.73607 295.73607 66690.607 66690.607 51.230553 51.230553 Loop time of 25.3082 on 1 procs for 1000 steps with 4000 atoms Performance: 3.414 ns/day, 7.030 hours/ns, 39.513 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 | 24.821 | 24.821 | 24.821 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07402 | 0.07402 | 0.07402 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31196 | 0.31196 | 0.31196 | 0.0 | 1.23 Other | | 0.1016 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 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: 565292 ave 565292 max 565292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565292 Ave neighs/atom = 141.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.484031222018, Press = -3.46673675509013 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 -10270.637 -10270.637 -10423.506 -10423.506 295.73607 295.73607 66690.607 66690.607 51.230553 51.230553 10000 -10276.626 -10276.626 -10427.734 -10427.734 292.32813 292.32813 66648.433 66648.433 172.84118 172.84118 Loop time of 25.1767 on 1 procs for 1000 steps with 4000 atoms Performance: 3.432 ns/day, 6.994 hours/ns, 39.719 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 | 24.617 | 24.617 | 24.617 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053258 | 0.053258 | 0.053258 | 0.0 | 0.21 Output | 0.023001 | 0.023001 | 0.023001 | 0.0 | 0.09 Modify | 0.4421 | 0.4421 | 0.4421 | 0.0 | 1.76 Other | | 0.04166 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 565140 ave 565140 max 565140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565140 Ave neighs/atom = 141.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425553957354, Press = -2.26214854387755 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 -10276.626 -10276.626 -10427.734 -10427.734 292.32813 292.32813 66648.433 66648.433 172.84118 172.84118 11000 -10270.196 -10270.196 -10424.244 -10424.244 298.01752 298.01752 66643.039 66643.039 646.64201 646.64201 Loop time of 25.1643 on 1 procs for 1000 steps with 4000 atoms Performance: 3.433 ns/day, 6.990 hours/ns, 39.739 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 | 24.698 | 24.698 | 24.698 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12318 | 0.12318 | 0.12318 | 0.0 | 0.49 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32171 | 0.32171 | 0.32171 | 0.0 | 1.28 Other | | 0.02168 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 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: 565230 ave 565230 max 565230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565230 Ave neighs/atom = 141.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387711677988, Press = -2.73767746386547 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 -10270.196 -10270.196 -10424.244 -10424.244 298.01752 298.01752 66643.039 66643.039 646.64201 646.64201 12000 -10275.995 -10275.995 -10425.742 -10425.742 289.69538 289.69538 66579.914 66579.914 1079.6487 1079.6487 Loop time of 25.1257 on 1 procs for 1000 steps with 4000 atoms Performance: 3.439 ns/day, 6.979 hours/ns, 39.800 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 | 24.619 | 24.619 | 24.619 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15319 | 0.15319 | 0.15319 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31177 | 0.31177 | 0.31177 | 0.0 | 1.24 Other | | 0.04168 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 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: 565546 ave 565546 max 565546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565546 Ave neighs/atom = 141.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.109483627787, Press = -5.66319581099493 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 -10275.995 -10275.995 -10425.742 -10425.742 289.69538 289.69538 66579.914 66579.914 1079.6487 1079.6487 13000 -10271.705 -10271.705 -10426.228 -10426.228 298.93534 298.93534 66642.755 66642.755 326.2382 326.2382 Loop time of 24.3715 on 1 procs for 1000 steps with 4000 atoms Performance: 3.545 ns/day, 6.770 hours/ns, 41.032 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.864 | 23.864 | 23.864 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073607 | 0.073607 | 0.073607 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41242 | 0.41242 | 0.41242 | 0.0 | 1.69 Other | | 0.02168 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 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: 565756 ave 565756 max 565756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565756 Ave neighs/atom = 141.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.995333126549, Press = -7.05864979642178 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 -10271.705 -10271.705 -10426.228 -10426.228 298.93534 298.93534 66642.755 66642.755 326.2382 326.2382 14000 -10273.116 -10273.116 -10425.227 -10425.227 294.26906 294.26906 66654.793 66654.793 357.24559 357.24559 Loop time of 22.9559 on 1 procs for 1000 steps with 4000 atoms Performance: 3.764 ns/day, 6.377 hours/ns, 43.562 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.569 | 22.569 | 22.569 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07316 | 0.07316 | 0.07316 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23218 | 0.23218 | 0.23218 | 0.0 | 1.01 Other | | 0.08165 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 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: 565164 ave 565164 max 565164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565164 Ave neighs/atom = 141.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911385637179, Press = -6.28510728386665 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 -10273.116 -10273.116 -10425.227 -10425.227 294.26906 294.26906 66654.793 66654.793 357.24559 357.24559 15000 -10275.324 -10275.324 -10426.064 -10426.064 291.61647 291.61647 66684.854 66684.854 -57.033099 -57.033099 Loop time of 23.6929 on 1 procs for 1000 steps with 4000 atoms Performance: 3.647 ns/day, 6.581 hours/ns, 42.207 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.16 | 23.16 | 23.16 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17541 | 0.17541 | 0.17541 | 0.0 | 0.74 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31695 | 0.31695 | 0.31695 | 0.0 | 1.34 Other | | 0.04007 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 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: 565380 ave 565380 max 565380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565380 Ave neighs/atom = 141.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.041857266844, Press = -5.02318273765615 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 -10275.324 -10275.324 -10426.064 -10426.064 291.61647 291.61647 66684.854 66684.854 -57.033099 -57.033099 16000 -10269.439 -10269.439 -10424.899 -10424.899 300.74743 300.74743 66721.437 66721.437 -349.12929 -349.12929 Loop time of 24.5442 on 1 procs for 1000 steps with 4000 atoms Performance: 3.520 ns/day, 6.818 hours/ns, 40.743 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.124 | 24.124 | 24.124 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093232 | 0.093232 | 0.093232 | 0.0 | 0.38 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.25086 | 0.25086 | 0.25086 | 0.0 | 1.02 Other | | 0.07571 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 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: 565134 ave 565134 max 565134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565134 Ave neighs/atom = 141.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.176078004237, Press = -3.43303127644006 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 -10269.439 -10269.439 -10424.899 -10424.899 300.74743 300.74743 66721.437 66721.437 -349.12929 -349.12929 17000 -10276.417 -10276.417 -10428.274 -10428.274 293.77762 293.77762 66693.29 66693.29 -434.44514 -434.44514 Loop time of 24.6738 on 1 procs for 1000 steps with 4000 atoms Performance: 3.502 ns/day, 6.854 hours/ns, 40.529 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.265 | 24.265 | 24.265 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093703 | 0.093703 | 0.093703 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27291 | 0.27291 | 0.27291 | 0.0 | 1.11 Other | | 0.04178 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 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: 565172 ave 565172 max 565172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565172 Ave neighs/atom = 141.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.256092604817, Press = -3.69715256486799 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 -10276.417 -10276.417 -10428.274 -10428.274 293.77762 293.77762 66693.29 66693.29 -434.44514 -434.44514 18000 -10273.502 -10273.502 -10424.905 -10424.905 292.89973 292.89973 66757.81 66757.81 -929.74833 -929.74833 Loop time of 23.8158 on 1 procs for 1000 steps with 4000 atoms Performance: 3.628 ns/day, 6.616 hours/ns, 41.989 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.348 | 23.348 | 23.348 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093404 | 0.093404 | 0.093404 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3329 | 0.3329 | 0.3329 | 0.0 | 1.40 Other | | 0.0414 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 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: 564780 ave 564780 max 564780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564780 Ave neighs/atom = 141.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.24814534738, Press = -1.78989907184381 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 -10273.502 -10273.502 -10424.905 -10424.905 292.89973 292.89973 66757.81 66757.81 -929.74833 -929.74833 19000 -10272.003 -10272.003 -10424.084 -10424.084 294.21129 294.21129 66704.287 66704.287 -119.0679 -119.0679 Loop time of 26.6264 on 1 procs for 1000 steps with 4000 atoms Performance: 3.245 ns/day, 7.396 hours/ns, 37.557 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.07 | 26.07 | 26.07 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13311 | 0.13311 | 0.13311 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35927 | 0.35927 | 0.35927 | 0.0 | 1.35 Other | | 0.06379 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 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: 564918 ave 564918 max 564918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564918 Ave neighs/atom = 141.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.36092844416, Press = 0.493623673831etting 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 -10319.705 -10319.705 -10451.648 -10451.648 255.25291 255.25291 66376.786 66376.786 742.17188 742.17188 20000 -10308.887 -10308.887 -10441.355 -10441.355 256.26834 256.26834 66532.744 66532.744 -84.86413 -84.86413 Loop time of 25.8214 on 1 procs for 1000 steps with 4000 atoms Performance: 3.346 ns/day, 7.173 hours/ns, 38.728 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.414 | 25.414 | 25.414 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093488 | 0.093488 | 0.093488 | 0.0 | 0.36 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.29187 | 0.29187 | 0.29187 | 0.0 | 1.13 Other | | 0.02162 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 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: 564562 ave 564562 max 564562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564562 Ave neighs/atom = 141.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.379561975366, Press = 3.74623687391591 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 -10308.887 -10308.887 -10441.355 -10441.355 256.26834 256.26834 66532.744 66532.744 -84.86413 -84.86413 21000 -10318.624 -10318.624 -10449.653 -10449.653 253.48605 253.48605 66489.776 66489.776 -434.09353 -434.09353 Loop time of 25.0642 on 1 procs for 1000 steps with 4000 atoms Performance: 3.447 ns/day, 6.962 hours/ns, 39.898 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.587 | 24.587 | 24.587 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31132 | 0.31132 | 0.31132 | 0.0 | 1.24 Other | | 0.02152 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 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: 564782 ave 564782 max 564782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564782 Ave neighs/atom = 141.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.435680961723, Press = 1.93676331392426 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 -10318.624 -10318.624 -10449.653 -10449.653 253.48605 253.48605 66489.776 66489.776 -434.09353 -434.09353 22000 -10316.293 -10316.293 -10447.344 -10447.344 253.52725 253.52725 66487.494 66487.494 -160.74265 -160.74265 Loop time of 24.367 on 1 procs for 1000 steps with 4000 atoms Performance: 3.546 ns/day, 6.769 hours/ns, 41.039 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.977 | 23.977 | 23.977 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07364 | 0.07364 | 0.07364 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29471 | 0.29471 | 0.29471 | 0.0 | 1.21 Other | | 0.0219 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 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: 564200 ave 564200 max 564200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564200 Ave neighs/atom = 141.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.419825389777, Press = 0.625536925027922 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 -10316.293 -10316.293 -10447.344 -10447.344 253.52725 253.52725 66487.494 66487.494 -160.74265 -160.74265 23000 -10318.881 -10318.881 -10450.691 -10450.691 254.99449 254.99449 66309.064 66309.064 1691.4023 1691.4023 Loop time of 32.2234 on 1 procs for 1000 steps with 4000 atoms Performance: 2.681 ns/day, 8.951 hours/ns, 31.033 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.635 | 31.635 | 31.635 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09358 | 0.09358 | 0.09358 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45311 | 0.45311 | 0.45311 | 0.0 | 1.41 Other | | 0.04209 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 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: 564474 ave 564474 max 564474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564474 Ave neighs/atom = 141.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391999445961, Press = 1.52189679897736 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 -10318.881 -10318.881 -10450.691 -10450.691 254.99449 254.99449 66309.064 66309.064 1691.4023 1691.4023 24000 -10319.756 -10319.756 -10449.299 -10449.299 250.60985 250.60985 66516.497 66516.497 -700.09167 -700.09167 Loop time of 32.2375 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.955 hours/ns, 31.020 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.552 | 31.552 | 31.552 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1563 | 0.1563 | 0.1563 | 0.0 | 0.48 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.46754 | 0.46754 | 0.46754 | 0.0 | 1.45 Other | | 0.06195 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 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: 565316 ave 565316 max 565316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565316 Ave neighs/atom = 141.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.38248063962, Press = 3.38605957798307 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 -10319.756 -10319.756 -10449.299 -10449.299 250.60985 250.60985 66516.497 66516.497 -700.09167 -700.09167 25000 -10317.101 -10317.101 -10444.929 -10444.929 247.2917 247.2917 66525.443 66525.443 -411.402 -411.402 Loop time of 33.4594 on 1 procs for 1000 steps with 4000 atoms Performance: 2.582 ns/day, 9.294 hours/ns, 29.887 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.685 | 32.685 | 32.685 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096498 | 0.096498 | 0.096498 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55565 | 0.55565 | 0.55565 | 0.0 | 1.66 Other | | 0.1224 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 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: 564408 ave 564408 max 564408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564408 Ave neighs/atom = 141.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.27752253184, Press = 1.32994229470781 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 -10317.101 -10317.101 -10444.929 -10444.929 247.2917 247.2917 66525.443 66525.443 -411.402 -411.402 26000 -10321.078 -10321.078 -10451.203 -10451.203 251.73457 251.73457 66383.172 66383.172 615.86056 615.86056 Loop time of 33.9166 on 1 procs for 1000 steps with 4000 atoms Performance: 2.547 ns/day, 9.421 hours/ns, 29.484 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.265 | 33.265 | 33.265 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073903 | 0.073903 | 0.073903 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53496 | 0.53496 | 0.53496 | 0.0 | 1.58 Other | | 0.04224 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 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: 564802 ave 564802 max 564802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564802 Ave neighs/atom = 141.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.237882252506, Press = 0.423952146903736 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 -10321.078 -10321.078 -10451.203 -10451.203 251.73457 251.73457 66383.172 66383.172 615.86056 615.86056 27000 -10315.533 -10315.533 -10447.645 -10447.645 255.58014 255.58014 66453.727 66453.727 251.8764 251.8764 Loop time of 31.935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.705 ns/day, 8.871 hours/ns, 31.314 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.263 | 31.263 | 31.263 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094437 | 0.094437 | 0.094437 | 0.0 | 0.30 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.51561 | 0.51561 | 0.51561 | 0.0 | 1.61 Other | | 0.0621 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 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: 564812 ave 564812 max 564812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564812 Ave neighs/atom = 141.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170290665387, Press = 1.98697196268229 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 -10315.533 -10315.533 -10447.645 -10447.645 255.58014 255.58014 66453.727 66453.727 251.8764 251.8764 28000 -10319.879 -10319.879 -10450.736 -10450.736 253.15091 253.15091 66477.146 66477.146 -426.24625 -426.24625 Loop time of 33.8338 on 1 procs for 1000 steps with 4000 atoms Performance: 2.554 ns/day, 9.398 hours/ns, 29.556 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.29 | 33.29 | 33.29 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41295 | 0.41295 | 0.41295 | 0.0 | 1.22 Other | | 0.02176 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 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: 564878 ave 564878 max 564878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564878 Ave neighs/atom = 141.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157933380467, Press = 1.01091127958493 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 -10319.879 -10319.879 -10450.736 -10450.736 253.15091 253.15091 66477.146 66477.146 -426.24625 -426.24625 29000 -10317.336 -10317.336 -10447.274 -10447.274 251.3735 251.3735 66431.899 66431.899 435.92509 435.92509 Loop time of 35.213 on 1 procs for 1000 steps with 4000 atoms Performance: 2.454 ns/day, 9.781 hours/ns, 28.399 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.738 | 34.738 | 34.738 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073961 | 0.073961 | 0.073961 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35865 | 0.35865 | 0.35865 | 0.0 | 1.02 Other | | 0.04201 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 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: 564422 ave 564422 max 564422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564422 Ave neighs/atom = 141.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146558700588, Press = 1.05228598754178 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 -10317.336 -10317.336 -10447.274 -10447.274 251.3735 251.3735 66431.899 66431.899 435.92509 435.92509 30000 -10323.173 -10323.173 -10447.971 -10447.971 241.42843 241.42843 66401.069 66401.069 656.66017 656.66017 Loop time of 36.1969 on 1 procs for 1000 steps with 4000 atoms Performance: 2.387 ns/day, 10.055 hours/ns, 27.627 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.505 | 35.505 | 35.505 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21452 | 0.21452 | 0.21452 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45498 | 0.45498 | 0.45498 | 0.0 | 1.26 Other | | 0.02223 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 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: 564684 ave 564684 max 564684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564684 Ave neighs/atom = 141.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.144863448865, Press = 1.80118079397809 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 -10323.173 -10323.173 -10447.971 -10447.971 241.42843 241.42843 66401.069 66401.069 656.66017 656.66017 31000 -10316.198 -10316.198 -10446.5 -10446.5 252.07816 252.07816 66539.695 66539.695 -783.96587 -783.96587 Loop time of 35.4284 on 1 procs for 1000 steps with 4000 atoms Performance: 2.439 ns/day, 9.841 hours/ns, 28.226 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.685 | 34.685 | 34.685 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11409 | 0.11409 | 0.11409 | 0.0 | 0.32 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.56763 | 0.56763 | 0.56763 | 0.0 | 1.60 Other | | 0.0621 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 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: 564854 ave 564854 max 564854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564854 Ave neighs/atom = 141.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.099112911874, Press = 0.99861817785273 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_metatEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10298.98 -10298.98 -10438.17 -10438.17 269.27109 269.27109 66482.83 66482.83 847.45077 847.45077 32000 -10294.017 -10294.017 -10433.631 -10433.631 270.09304 270.09304 66527.124 66527.124 777.3018 777.3018 Loop time of 36.031 on 1 procs for 1000 steps with 4000 atoms Performance: 2.398 ns/day, 10.009 hours/ns, 27.754 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.279 | 35.279 | 35.279 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21501 | 0.21501 | 0.21501 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49504 | 0.49504 | 0.49504 | 0.0 | 1.37 Other | | 0.04189 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 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: 565020 ave 565020 max 565020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565020 Ave neighs/atom = 141.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.966560879976, Press = -0.295650543612487 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 -10294.017 -10294.017 -10433.631 -10433.631 270.09304 270.09304 66527.124 66527.124 777.3018 777.3018 33000 -10295.556 -10295.556 -10436.332 -10436.332 272.34083 272.34083 66493.435 66493.435 968.79272 968.79272 Loop time of 33.7595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.559 ns/day, 9.378 hours/ns, 29.621 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.108 | 33.108 | 33.108 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085289 | 0.085289 | 0.085289 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48386 | 0.48386 | 0.48386 | 0.0 | 1.43 Other | | 0.08206 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 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: 565108 ave 565108 max 565108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565108 Ave neighs/atom = 141.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943268976675, Press = 0.415130478597067 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 -10295.556 -10295.556 -10436.332 -10436.332 272.34083 272.34083 66493.435 66493.435 968.79272 968.79272 34000 -10294.009 -10294.009 -10436.381 -10436.381 275.42995 275.42995 66528.873 66528.873 621.92112 621.92112 Loop time of 34.5028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.504 ns/day, 9.584 hours/ns, 28.983 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.651 | 33.651 | 33.651 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19468 | 0.19468 | 0.19468 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.59543 | 0.59543 | 0.59543 | 0.0 | 1.73 Other | | 0.06192 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 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: 565312 ave 565312 max 565312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565312 Ave neighs/atom = 141.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.964755305648, Press = 0.82911795455482 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 -10294.009 -10294.009 -10436.381 -10436.381 275.42995 275.42995 66528.873 66528.873 621.92112 621.92112 35000 -10299.717 -10299.717 -10440.584 -10440.584 272.51682 272.51682 66576.361 66576.361 -440.02497 -440.02497 Loop time of 32.5398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.655 ns/day, 9.039 hours/ns, 30.732 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.804 | 31.804 | 31.804 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15486 | 0.15486 | 0.15486 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50066 | 0.50066 | 0.50066 | 0.0 | 1.54 Other | | 0.07998 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 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: 565182 ave 565182 max 565182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565182 Ave neighs/atom = 141.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913784193673, Press = 0.220303837891928 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 -10299.717 -10299.717 -10440.584 -10440.584 272.51682 272.51682 66576.361 66576.361 -440.02497 -440.02497 36000 -10295.988 -10295.988 -10436.677 -10436.677 272.17176 272.17176 66616.464 66616.464 -508.64113 -508.64113 Loop time of 31.6332 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.787 hours/ns, 31.612 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.882 | 30.882 | 30.882 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094888 | 0.094888 | 0.094888 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57465 | 0.57465 | 0.57465 | 0.0 | 1.82 Other | | 0.08192 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 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: 564734 ave 564734 max 564734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564734 Ave neighs/atom = 141.184 Neighbor list builds = 0 Dangerous builds = 0 flag4191089453, Press = -0.493767087576746 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 -10252.616 -10252.616 -10414.118 -10414.118 312.43534 312.43534 66822.468 66822.468 -436.2709 -436.2709 37000 -10249.425 -10249.425 -10412.265 -10412.265 315.02675 315.02675 66805.86 66805.86 -56.974055 -56.974055 Loop time of 31.1631 on 1 procs for 1000 steps with 4000 atoms Performance: 2.773 ns/day, 8.656 hours/ns, 32.089 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.507 | 30.507 | 30.507 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17229 | 0.17229 | 0.17229 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39382 | 0.39382 | 0.39382 | 0.0 | 1.26 Other | | 0.09042 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 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: 565378 ave 565378 max 565378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565378 Ave neighs/atom = 141.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.793895426603, Press = 0.15950236970021 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 -10249.425 -10249.425 -10412.265 -10412.265 315.02675 315.02675 66805.86 66805.86 -56.974055 -56.974055 38000 -10253.112 -10253.112 -10415.276 -10415.276 313.71645 313.71645 66778.654 66778.654 -60.155815 -60.155815 Loop time of 30.329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.425 hours/ns, 32.972 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.629 | 29.629 | 29.629 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17353 | 0.17353 | 0.17353 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48471 | 0.48471 | 0.48471 | 0.0 | 1.60 Other | | 0.04195 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 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: 565198 ave 565198 max 565198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565198 Ave neighs/atom = 141.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.80503402067, Press = -0.260150837985955 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 -10253.112 -10253.112 -10415.276 -10415.276 313.71645 313.71645 66778.654 66778.654 -60.155815 -60.155815 39000 -10245.321 -10245.321 -10410.244 -10410.244 319.05488 319.05488 66771.568 66771.568 648.58183 648.58183 Loop time of 31.0883 on 1 procs for 1000 steps with 4000 atoms Performance: 2.779 ns/day, 8.636 hours/ns, 32.166 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.495 | 30.495 | 30.495 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093671 | 0.093671 | 0.093671 | 0.0 | 0.30 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.4774 | 0.4774 | 0.4774 | 0.0 | 1.54 Other | | 0.02207 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 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: 565124 ave 565124 max 565124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565124 Ave neighs/atom = 141.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871953781052, Press = -0.160017945030786 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 -10245.321 -10245.321 -10410.244 -10410.244 319.05488 319.05488 66771.568 66771.568 648.58183 648.58183 40000 -10252.56 -10252.56 -10415.309 -10415.309 314.84994 314.84994 66846.07 66846.07 -860.40472 -860.40472 Loop time of 30.1088 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.364 hours/ns, 33.213 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.499 | 29.499 | 29.499 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073428 | 0.073428 | 0.073428 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49399 | 0.49399 | 0.49399 | 0.0 | 1.64 Other | | 0.04202 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 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: 565812 ave 565812 max 565812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565812 Ave neighs/atom = 141.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929763349207, Press = -1.39225626399668 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 -10252.56 -10252.56 -10415.309 -10415.309 314.84994 314.84994 66846.07 66846.07 -860.40472 -860.40472 41000 -10247.665 -10247.665 -10409.701 -10409.701 313.46875 313.46875 66874.043 66874.043 -532.00266 -532.00266 Loop time of 28.7948 on 1 procs for 1000 steps with 4000 atoms Performance: 3.001 ns/day, 7.999 hours/ns, 34.729 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.251 | 28.251 | 28.251 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16465 | 0.16465 | 0.16465 | 0.0 | 0.57 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33691 | 0.33691 | 0.33691 | 0.0 | 1.17 Other | | 0.04221 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 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: 565126 ave 565126 max 565126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565126 Ave neighs/atom = 141.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.951954747726, Press = 0.92642836792936 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 -10247.665 -10247.665 -10409.701 -10409.701 313.46875 313.46875 66874.043 66874.043 -532.00266 -532.00266 42000 -10254.022 -10254.022 -10414.376 -10414.376 310.21537 310.21537 66728.259 66728.259 631.19116 631.19116 Loop time of 29.5102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.928 ns/day, 8.197 hours/ns, 33.887 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.84 | 28.84 | 28.84 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093944 | 0.093944 | 0.093944 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49411 | 0.49411 | 0.49411 | 0.0 | 1.67 Other | | 0.08201 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 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: 565514 ave 565514 max 565514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565514 Ave neighs/atom = 141.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.938228007947, Press = 0.29194842944904 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 -10254.022 -10254.022 -10414.376 -10414.376 310.21537 310.21537 66728.259 66728.259 631.19116 631.19116 43000 -10249.236 -10249.236 -10412.374 -10412.374 315.60149 315.60149 66754.418 66754.418 617.93664 617.93664 Loop time of 27.707 on 1 procs for 1000 steps with 4000 atoms Performance: 3.118 ns/day, 7.696 hours/ns, 36.092 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.204 | 27.204 | 27.204 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14467 | 0.14467 | 0.14467 | 0.0 | 0.52 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31597 | 0.31597 | 0.31597 | 0.0 | 1.14 Other | | 0.04215 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 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: 565828 ave 565828 max 565828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565828 Ave neighs/atom = 141.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916013461187, Press = -0.328911591810635 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 -10249.236 -10249.236 -10412.374 -10412.374 315.60149 315.60149 66754.418 66754.418 617.93664 617.93664 44000 -10257.681 -10257.681 -10417.378 -10417.378 308.94481 308.94481 66821.555 66821.555 -786.7772 -786.7772 Loop time of 27.637 on 1 procs for 1000 steps with 4000 atoms Performance: 3.126 ns/day, 7.677 hours/ns, 36.183 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 | 27.012 | 27.012 | 27.012 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13455 | 0.13455 | 0.13455 | 0.0 | 0.49 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.449 | 0.449 | 0.449 | 0.0 | 1.62 Other | | 0.04184 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 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: 565648 ave 565648 max 565648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565648 Ave neighs/atom = 141.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916417528399, Press = -0.258991155166065 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 -10257.681 -10257.681 -10417.378 -10417.378 308.94481 308.94481 66821.555 66821.555 -786.7772 -786.7772 45000 -10249.725 -10249.725 -10414.112 -10414.112 318.01846 318.01846 66776.78 66776.78 163.52964 163.52964 Loop time of 27.5576 on 1 procs for 1000 steps with 4000 atoms Performance: 3.135 ns/day, 7.655 hours/ns, 36.288 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.983 | 26.983 | 26.983 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07425 | 0.07425 | 0.07425 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43815 | 0.43815 | 0.43815 | 0.0 | 1.59 Other | | 0.06185 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 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: 565434 ave 565434 max 565434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565434 Ave neighs/atom = 141.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874804678542, Press = 0.502448891717371 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 -10249.725 -10249.725 -10414.112 -10414.112 318.01846 318.01846 66776.78 66776.78 163.52964 163.52964 46000 -10253.866 -10253.866 -10415.511 -10415.511 312.71274 312.71274 66678.385 66678.385 1073.2308 1073.2308 Loop time of 26.07 on 1 procs for 1000 steps with 4000 atoms Performance: 3.314 ns/day, 7.242 hours/ns, 38.358 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.408 | 25.408 | 25.408 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11461 | 0.11461 | 0.11461 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48537 | 0.48537 | 0.48537 | 0.0 | 1.86 Other | | 0.06222 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 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: 565314 ave 565314 max 565314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565314 Ave neighs/atom = 141.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852686761965, Press = -0.533460478650218 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 -10253.866 -10253.866 -10415.511 -10415.511 312.71274 312.71274 66678.385 66678.385 1073.2308 1073.2308 47000 -10255.114 -10255.114 -10415.679 -10415.679 310.62407 310.62407 66833.235 66833.235 -709.0393 -709.0393 Loop time of 26.7956 on 1 procs for 1000 steps with 4000 atoms Performance: 3.224 ns/day, 7.443 hours/ns, 37.319 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.295 | 26.295 | 26.295 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17439 | 0.17439 | 0.17439 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28454 | 0.28454 | 0.28454 | 0.0 | 1.06 Other | | 0.04185 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 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: 565894 ave 565894 max 565894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565894 Ave neighs/atom = 141.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841897189222, Press = -1.35427080222357 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 -10255.114 -10255.114 -10415.679 -10415.679 310.62407 310.62407 66833.235 66833.235 -709.0393 -709.0393 48000 -10246.119 -10246.119 -10409.676 -10409.676 316.41241 316.41241 66961.905 66961.905 -1543.0081 -1543.0081 Loop time of 25.0411 on 1 procs for 1000 steps with 4000 atoms Performance: 3.450 ns/day, 6.956 hours/ns, 39.934 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 | 24.572 | 24.572 | 24.572 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073754 | 0.073754 | 0.073754 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33318 | 0.33318 | 0.33318 | 0.0 | 1.33 Other | | 0.06167 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 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: 564866 ave 564866 max 564866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564866 Ave neighs/atom = 141.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873249722489, Press = 0.230346577900184 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 -10246.119 -10246.119 -10409.676 -10409.676 316.41241 316.41241 66961.905 66961.905 -1543.0081 -1543.0081 49000 -10254.329 -10254.329 -10415.509 -10415.509 311.81256 311.81256 66726.735 66726.735 636.79215 636.79215 Loop time of 26.9038 on 1 procs for 1000 steps with 4000 atoms Performance: 3.211 ns/day, 7.473 hours/ns, 37.169 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.344 | 26.344 | 26.344 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11364 | 0.11364 | 0.11364 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38435 | 0.38435 | 0.38435 | 0.0 | 1.43 Other | | 0.06182 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 564812 ave 564812 max 564812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564812 Ave neighs/atom = 141.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904495189143, Press = 0.67291523459939 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 -10254.329 -10254.329 -10415.509 -10415.509 311.81256 311.81256 66726.735 66726.735 636.79215 636.79215 50000 -10255.3 -10255.3 -10415.343 -10415.343 309.6136 309.6136 66746.751 66746.751 321.93166 321.93166 Loop time of 30.8982 on 1 procs for 1000 steps with 4000 atoms Performance: 2.796 ns/day, 8.583 hours/ns, 32.364 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.288 | 30.288 | 30.288 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11525 | 0.11525 | 0.11525 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4533 | 0.4533 | 0.4533 | 0.0 | 1.47 Other | | 0.04172 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 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: 565640 ave 565640 max 565640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565640 Ave neighs/atom = 141.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900953747351, Press = -0.419885610737361 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 -10255.3 -10255.3 -10415.343 -10415.343 309.6136 309.6136 66746.751 66746.751 321.93166 321.93166 51000 -10255.109 -10255.109 -10415.979 -10415.979 311.21377 311.21377 66821.882 66821.882 -593.23891 -593.23891 Loop time of 33.5084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.578 ns/day, 9.308 hours/ns, 29.843 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.861 | 32.861 | 32.861 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12396 | 0.12396 | 0.12396 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.48196 | 0.48196 | 0.48196 | 0.0 | 1.44 Other | | 0.04154 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 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: 565564 ave 565564 max 565564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565564 Ave neighs/atom = 141.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899206552175, Press = -0.310089918177133 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 -10255.109 -10255.109 -10415.979 -10415.979 311.21377 311.21377 66821.882 66821.882 -593.23891 -593.23891 52000 -10252.266 -10252.266 -10415.868 -10415.868 316.49969 316.49969 66887.696 66887.696 -1399.3332 -1399.3332 Loop time of 33.4194 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.283 hours/ns, 29.923 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.622 | 32.622 | 32.622 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.621 | 0.621 | 0.621 | 0.0 | 1.86 Other | | 0.06198 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 565110 ave 565110 max 565110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565110 Ave neighs/atom = 141.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870116487002, Press = 1.01255827121298 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 -10252.266 -10252.266 -10415.868 -10415.868 316.49969 316.49969 66887.696 66887.696 -1399.3332 -1399.3332 53000 -10254.165 -10254.165 -10414.951 -10414.951 311.05188 311.05188 66644.749 66644.749 1564.627 1564.627 Loop time of 32.4837 on 1 procs for 1000 steps with 4000 atoms Performance: 2.660 ns/day, 9.023 hours/ns, 30.785 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.625 | 31.625 | 31.625 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20093 | 0.20093 | 0.20093 | 0.0 | 0.62 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.5957 | 0.5957 | 0.5957 | 0.0 | 1.83 Other | | 0.06188 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 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: 564764 ave 564764 max 564764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564764 Ave neighs/atom = 141.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855464234742, Press = 0.65572875150874 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 -10254.165 -10254.165 -10414.951 -10414.951 311.05188 311.05188 66644.749 66644.749 1564.627 1564.627 54000 -10250.346 -10250.346 -10413.968 -10413.968 316.53836 316.53836 66784.155 66784.155 85.299825 85.299825 Loop time of 31.8435 on 1 procs for 1000 steps with 4000 atoms Performance: 2.713 ns/day, 8.845 hours/ns, 31.404 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.282 | 31.282 | 31.282 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11441 | 0.11441 | 0.11441 | 0.0 | 0.36 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.40376 | 0.40376 | 0.40376 | 0.0 | 1.27 Other | | 0.04322 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 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: 566264 ave 566264 max 566264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566264 Ave neighs/atom = 141.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.814769065995, Press = -0.398906455980681 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 -10250.346 -10250.346 -10413.968 -10413.968 316.53836 316.53836 66784.155 66784.155 85.299825 85.299825 55000 -10254.652 -10254.652 -10416.648 -10416.648 313.39084 313.39084 66843.278 66843.278 -935.23081 -935.23081 Loop time of 32.8196 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.117 hours/ns, 30.470 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.204 | 32.204 | 32.204 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13452 | 0.13452 | 0.13452 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43877 | 0.43877 | 0.43877 | 0.0 | 1.34 Other | | 0.04188 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 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: 565346 ave 565346 max 565346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565346 Ave neighs/atom = 141.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.816955900806, Press = -0.27048568403012 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 -10254.652 -10254.652 -10416.648 -10416.648 313.39084 313.39084 66843.278 66843.278 -935.23081 -935.23081 56000 -10247.236 -10247.236 -10410.888 -10410.888 316.59698 316.59698 66876.365 66876.365 -722.50108 -722.50108 Loop time of 32.9925 on 1 procs for 1000 steps with 4000 atoms Performance: 2.619 ns/day, 9.165 hours/ns, 30.310 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.291 | 32.291 | 32.291 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15462 | 0.15462 | 0.15462 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.46498 | 0.46498 | 0.46498 | 0.0 | 1.41 Other | | 0.08189 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 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: 565162 ave 565162 max 565162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565162 Ave neighs/atom = 141.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.829231988295, Press = -0.0505336524295805 Setting up Verlet run ... Unit style : metal Current step : 56000 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 56000 -10247.236 -10247.236 -10410.888 -10410.888 316.59698 316.59698 66876.365 66876.365 -722.50108 -722.50108 57000 -10248.77 -10248.77 -10412.409 -10412.409 316.57075 316.57075 66721.68 66721.68 990.80353 990.80353 Loop time of 32.0694 on 1 procs for 1000 steps with 4000 atoms Performance: 2.694 ns/day, 8.908 hours/ns, 31.182 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.581 | 31.581 | 31.581 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093568 | 0.093568 | 0.093568 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37314 | 0.37314 | 0.37314 | 0.0 | 1.16 Other | | 0.02167 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 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: 565330 ave 565330 max 565330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565330 Ave neighs/atom = 141.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.817053587942, Press = 0.46317432400741 Setting up Verlet run ... Unit style : metal Current step : 57000 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 57000 -10248.77 -10248.77 -10412.409 -10412.409 316.57075 316.57075 66721.68 66721.68 990.80353 990.80353 58000 -10251.748 -10251.748 -10414.382 -10414.382 314.6257 314.6257 66777.968 66777.968 127.20543 127.20543 Loop time of 32.2163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.682 ns/day, 8.949 hours/ns, 31.040 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.584 | 31.584 | 31.584 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10401 | 0.10401 | 0.10401 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46615 | 0.46615 | 0.46615 | 0.0 | 1.45 Other | | 0.06179 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 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: 565926 ave 565926 max 565926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565926 Ave neighs/atom = 141.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.806679198926, Press = -1.32839511510289 Setting up Verlet run ... Unit style : metal Current step : 58000 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 58000 -10251.748 -10251.748 -10414.382 -10414.382 314.6257 314.6257 66777.968 66777.968 127.20543 127.20543 59000 -10250.409 -10250.409 -10410.927 -10410.927 310.53373 310.53373 66905.712 66905.712 -1121.8673 -1121.8673 Loop time of 31.8799 on 1 procs for 1000 steps with 4000 atoms Performance: 2.710 ns/day, 8.856 hours/ns, 31.368 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.16 | 31.16 | 31.16 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15383 | 0.15383 | 0.15383 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45419 | 0.45419 | 0.45419 | 0.0 | 1.42 Other | | 0.1118 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 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: 565636 ave 565636 max 565636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565636 Ave neighs/atom = 141.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831776861078, Press = 0.157610262845571 Setting up Verlet run ... Unit style : metal Current step : 59000 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 59000 -10250.409 -10250.409 -10410.927 -10410.927 310.53373 310.53373 66905.712 66905.712 -1121.8673 -1121.8673 60000 -10255.485 -10255.485 -10418.693 -10418.693 315.73551 315.73551 66732.348 66732.348 235.54551 235.54551 Loop time of 32.7643 on 1 procs for 1000 steps with 4000 atoms Performance: 2.637 ns/day, 9.101 hours/ns, 30.521 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.177 | 32.177 | 32.177 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12383 | 0.12383 | 0.12383 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44156 | 0.44156 | 0.44156 | 0.0 | 1.35 Other | | 0.02181 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 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: 565062 ave 565062 max 565062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565062 Ave neighs/atom = 141.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.834857064551, Press = 0.229818688411037 Setting up Verlet run ... Unit style : metal Current step : 60000 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 60000 -10255.485 -10255.485 -10418.693 -10418.693 315.73551 315.73551 66732.348 66732.348 235.54551 235.54551 61000 -10246.32 -10246.32 -10412.302 -10412.302 321.10301 321.10301 66766.918 66766.918 377.62315 377.62315 Loop time of 31.8206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.715 ns/day, 8.839 hours/ns, 31.426 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.293 | 31.293 | 31.293 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11383 | 0.11383 | 0.11383 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39262 | 0.39262 | 0.39262 | 0.0 | 1.23 Other | | 0.02164 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 565446 ave 565446 max 565446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565446 Ave neighs/atom = 141.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.854287961407, Press = -0.156873719804849 Setting up Verlet run ... Unit style : metal Current step : 61000 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 61000 -10246.32 -10246.32 -10412.302 -10412.302 321.10301 321.10301 66766.918 66766.918 377.62315 377.62315 62000 -10254.032 -10254.032 -10413.403 -10413.403 308.31432 308.31432 66899.808 66899.808 -1236.5337 -1236.5337 Loop time of 33.0847 on 1 procs for 1000 steps with 4000 atoms Performance: 2.611 ns/day, 9.190 hours/ns, 30.225 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.478 | 32.478 | 32.478 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1737 | 0.1737 | 0.1737 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39137 | 0.39137 | 0.39137 | 0.0 | 1.18 Other | | 0.04177 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 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: 565548 ave 565548 max 565548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565548 Ave neighs/atom = 141.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.865956806992, Press = -0.258362545452181 Setting up Verlet run ... Unit style : metal Current step : 62000 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 62000 -10254.032 -10254.032 -10413.403 -10413.403 308.31432 308.31432 66899.808 66899.808 -1236.5337 -1236.5337 63000 -10251.758 -10251.758 -10413.316 -10413.316 312.54435 312.54435 66787.645 66787.645 67.629046 67.629046 Loop time of 31.7279 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.813 hours/ns, 31.518 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.06 | 31.06 | 31.06 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093867 | 0.093867 | 0.093867 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4925 | 0.4925 | 0.4925 | 0.0 | 1.55 Other | | 0.08163 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 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: 565010 ave 565010 max 565010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565010 Ave neighs/atom = 141.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84922281606, Press = 0.925479669044649 Setting up Verlet run ... Unit style : metal Current step : 63000 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 63000 -10251.758 -10251.758 -10413.316 -10413.316 312.54435 312.54435 66787.645 66787.645 67.629046 67.629046 64000 -10248.911 -10248.911 -10412.755 -10412.755 316.96777 316.96777 66681.256 66681.256 1390.349 1390.349 Loop time of 30.0169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.878 ns/day, 8.338 hours/ns, 33.315 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.557 | 29.557 | 29.557 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074202 | 0.074202 | 0.074202 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36382 | 0.36382 | 0.36382 | 0.0 | 1.21 Other | | 0.02191 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 565556 ave 565556 max 565556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565556 Ave neighs/atom = 141.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830281575135, Press = -0.147540959378847 Setting up Verlet run ... Unit style : metal Current step : 64000 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 64000 -10248.911 -10248.911 -10412.755 -10412.755 316.96777 316.96777 66681.256 66681.256 1390.349 1390.349 65000 -10251.513 -10251.513 -10413.84 -10413.84 314.03184 314.03184 66847.363 66847.363 -749.2441 -749.2441 Loop time of 28.678 on 1 procs for 1000 steps with 4000 atoms Performance: 3.013 ns/day, 7.966 hours/ns, 34.870 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.078 | 28.078 | 28.078 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18319 | 0.18319 | 0.18319 | 0.0 | 0.64 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37478 | 0.37478 | 0.37478 | 0.0 | 1.31 Other | | 0.04191 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 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: 565898 ave 565898 max 565898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565898 Ave neighs/atom = 141.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832611716471, Press = -0.32223390723021 Setting up Verlet run ... Unit style : metal Current step : 65000 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 65000 -10251.513 -10251.513 -10413.84 -10413.84 314.03184 314.03184 66847.363 66847.363 -749.2441 -749.2441 66000 -10248.959 -10248.959 -10412.239 -10412.239 315.87492 315.87492 66794.415 66794.415 175.06086 175.06086 Loop time of 27.9549 on 1 procs for 1000 steps with 4000 atoms Performance: 3.091 ns/day, 7.765 hours/ns, 35.772 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.368 | 27.368 | 27.368 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13552 | 0.13552 | 0.13552 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38969 | 0.38969 | 0.38969 | 0.0 | 1.39 Other | | 0.06199 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 565016 ave 565016 max 565016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565016 Ave neighs/atom = 141.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84508983901, Press = 0.127278003656842 Setting up Verlet run ... Unit style : metal Current step : 66000 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 66000 -10248.959 -10248.959 -10412.239 -10412.239 315.87492 315.87492 66794.415 66794.415 175.06086 175.06086 67000 -10252.332 -10252.332 -10412.382 -10412.382 309.62737 309.62737 66782.507 66782.507 168.00108 168.00108 Loop time of 28.1684 on 1 procs for 1000 steps with 4000 atoms Performance: 3.067 ns/day, 7.825 hours/ns, 35.501 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.591 | 27.591 | 27.591 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13323 | 0.13323 | 0.13323 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38242 | 0.38242 | 0.38242 | 0.0 | 1.36 Other | | 0.06166 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 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: 565388 ave 565388 max 565388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565388 Ave neighs/atom = 141.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85561527732, Press = 0.0559627920714367 Setting up Verlet run ... Unit style : metal Current step : 67000 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 67000 -10252.332 -10252.332 -10412.382 -10412.382 309.62737 309.62737 66782.507 66782.507 168.00108 168.00108 68000 -10250.994 -10250.994 -10414.308 -10414.308 315.94298 315.94298 66806.104 66806.104 -169.87227 -169.87227 Loop time of 25.596 on 1 procs for 1000 steps with 4000 atoms Performance: 3.376 ns/day, 7.110 hours/ns, 39.069 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.088 | 25.088 | 25.088 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073268 | 0.073268 | 0.073268 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37261 | 0.37261 | 0.37261 | 0.0 | 1.46 Other | | 0.06172 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 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: 565550 ave 565550 max 565550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565550 Ave neighs/atom = 141.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873016459978, Press = 0.307587590080885 Setting up Verlet run ... Unit style : metal Current step : 68000 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 68000 -10250.994 -10250.994 -10414.308 -10414.308 315.94298 315.94298 66806.104 66806.104 -169.87227 -169.87227 69000 -10255.076 -10255.076 -10416.376 -10416.376 312.04463 312.04463 66667.961 66667.961 1222.0383 1222.0383 Loop time of 26.813 on 1 procs for 1000 steps with 4000 atoms Performance: 3.222 ns/day, 7.448 hours/ns, 37.295 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 | 26.246 | 26.246 | 26.246 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13064 | 0.13064 | 0.13064 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37471 | 0.37471 | 0.37471 | 0.0 | 1.40 Other | | 0.06193 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 565236 ave 565236 max 565236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565236 Ave neighs/atom = 141.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873086863276, Press = 0.336985681857489 Setting up Verlet run ... Unit style : metal Current step : 69000 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 69000 -10255.076 -10255.076 -10416.376 -10416.376 312.04463 312.04463 66667.961 66667.961 1222.0383 1222.0383 70000 -10250.975 -10250.975 -10412.359 -10412.359 312.20805 312.20805 66808.318 66808.318 -124.99094 -124.99094 Loop time of 31.0814 on 1 procs for 1000 steps with 4000 atoms Performance: 2.780 ns/day, 8.634 hours/ns, 32.174 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.514 | 30.514 | 30.514 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13382 | 0.13382 | 0.13382 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39163 | 0.39163 | 0.39163 | 0.0 | 1.26 Other | | 0.04148 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 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: 565998 ave 565998 max 565998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565998 Ave neighs/atom = 141.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874357270883, Press = -0.73671586750559 Setting up Verlet run ... Unit style : metal Current step : 70000 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 70000 -10250.975 -10250.975 -10412.359 -10412.359 312.20805 312.20805 66808.318 66808.318 -124.99094 -124.99094 71000 -10251.512 -10251.512 -10412.782 -10412.782 311.98904 311.98904 66830.169 66830.169 -394.89962 -394.89962 Loop time of 30.304 on 1 procs for 1000 steps with 4000 atoms Performance: 2.851 ns/day, 8.418 hours/ns, 32.999 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.676 | 29.676 | 29.676 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19402 | 0.19402 | 0.19402 | 0.0 | 0.64 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40242 | 0.40242 | 0.40242 | 0.0 | 1.33 Other | | 0.03184 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 565498 ave 565498 max 565498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565498 Ave neighs/atom = 141.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855089043346, Press = 0.281232708886637 Setting up Verlet run ... Unit style : metal Current step : 71000 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 71000 -10251.512 -10251.512 -10412.782 -10412.782 311.98904 311.98904 66830.169 66830.169 -394.89962 -394.89962 72000 -10251.572 -10251.572 -10414.515 -10414.515 315.22356 315.22356 66765.464 66765.464 277.06336 277.06336 Loop time of 29.6062 on 1 procs for 1000 steps with 4000 atoms Performance: 2.918 ns/day, 8.224 hours/ns, 33.777 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.118 | 29.118 | 29.118 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13405 | 0.13405 | 0.13405 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31255 | 0.31255 | 0.31255 | 0.0 | 1.06 Other | | 0.04197 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 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: 565348 ave 565348 max 565348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565348 Ave neighs/atom = 141.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841024718403, Press = 0.307687602829754 Setting up Verlet run ... Unit style : metal Current step : 72000 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 72000 -10251.572 -10251.572 -10414.515 -10414.515 315.22356 315.22356 66765.464 66765.464 277.06336 277.06336 73000 -10251.775 -10251.775 -10412.721 -10412.721 311.36046 311.36046 66770.618 66770.618 365.37248 365.37248 Loop time of 29.2344 on 1 procs for 1000 steps with 4000 atoms Performance: 2.955 ns/day, 8.121 hours/ns, 34.206 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 | 28.564 | 28.564 | 28.564 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21438 | 0.21438 | 0.21438 | 0.0 | 0.73 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41465 | 0.41465 | 0.41465 | 0.0 | 1.42 Other | | 0.04171 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 565542 ave 565542 max 565542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565542 Ave neighs/atom = 141.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815944440253, Press = 0.087446400885047 Setting up Verlet run ... Unit style : metal Current step : 73000 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 73000 -10251.775 -10251.775 -10412.721 -10412.721 311.36046 311.36046 66770.618 66770.618 365.37248 365.37248 74000 -10249.777 -10249.777 -10410.408 -10410.408 310.75223 310.75223 66819.75 66819.75 8.1114288 8.1114288 Loop time of 27.2375 on 1 procs for 1000 steps with 4000 atoms Performance: 3.172 ns/day, 7.566 hours/ns, 36.714 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.793 | 26.793 | 26.793 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088566 | 0.088566 | 0.088566 | 0.0 | 0.33 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3033 | 0.3033 | 0.3033 | 0.0 | 1.11 Other | | 0.05266 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 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: 565524 ave 565524 max 565524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565524 Ave neighs/atom = 141.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818111584627, Press = 0.00325813386973018 Setting up Verlet run ... Unit style : metal Current step : 74000 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 74000 -10249.777 -10249.777 -10410.408 -10410.408 310.75223 310.75223 66819.75 66819.75 8.1114288 8.1114288 75000 -10254.536 -10254.536 -10414.256 -10414.256 308.98854 308.98854 66735.444 66735.444 586.73589 586.73589 Loop time of 27.0618 on 1 procs for 1000 steps with 4000 atoms Performance: 3.193 ns/day, 7.517 hours/ns, 36.952 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.506 | 26.506 | 26.506 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094906 | 0.094906 | 0.094906 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35942 | 0.35942 | 0.35942 | 0.0 | 1.33 Other | | 0.1014 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 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: 565552 ave 565552 max 565552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565552 Ave neighs/atom = 141.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.819423033979, Press = 0.29275447492144 Setting up Verlet run ... Unit style : metal Current step : 75000 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 75000 -10254.536 -10254.536 -10414.256 -10414.256 308.98854 308.98854 66735.444 66735.444 586.73589 586.73589 76000 -10248.934 -10248.934 -10410.599 -10410.599 312.75323 312.75323 66826.865 66826.865 -76.710421 -76.710421 Loop time of 25.8545 on 1 procs for 1000 steps with 4000 atoms Performance: 3.342 ns/day, 7.182 hours/ns, 38.678 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.244 | 25.244 | 25.244 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17477 | 0.17477 | 0.17477 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33296 | 0.33296 | 0.33296 | 0.0 | 1.29 Other | | 0.1023 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 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: 565688 ave 565688 max 565688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565688 Ave neighs/atom = 141.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.833506135478, Press = -0.176848830094078 Setting up Verlet run ... Unit style : metal Current step : 76000 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 76000 -10248.934 -10248.934 -10410.599 -10410.599 312.75323 312.75323 66826.865 66826.865 -76.710421 -76.710421 77000 -10255.782 -10255.782 -10415.536 -10415.536 309.05391 309.05391 66822.937 66822.937 -602.79048 -602.79048 Loop time of 30.9388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.793 ns/day, 8.594 hours/ns, 32.322 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.359 | 30.359 | 30.359 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11445 | 0.11445 | 0.11445 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39262 | 0.39262 | 0.39262 | 0.0 | 1.27 Other | | 0.07229 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 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: 565410 ave 565410 max 565410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565410 Ave neighs/atom = 141.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848458742848, Press = 0.575489794097303 Setting up Verlet run ... Unit style : metal Current step : 77000 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 77000 -10255.782 -10255.782 -10415.536 -10415.536 309.05391 309.05391 66822.937 66822.937 -602.79048 -602.79048 78000 -10245.506 -10245.506 -10412.989 -10412.989 324.00703 324.00703 66678.401 66678.401 1514.2745 1514.2745 Loop time of 31.555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.738 ns/day, 8.765 hours/ns, 31.691 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.869 | 30.869 | 30.869 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12564 | 0.12564 | 0.12564 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5183 | 0.5183 | 0.5183 | 0.0 | 1.64 Other | | 0.04248 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 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: 565270 ave 565270 max 565270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565270 Ave neighs/atom = 141.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869150841318, Press = 0.211647588284442 Setting up Verlet run ... Unit style : metal Current step : 78000 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 78000 -10245.506 -10245.506 -10412.989 -10412.989 324.00703 324.00703 66678.401 66678.401 1514.2745 1514.2745 79000 -10253.354 -10253.354 -10413.044 -10413.044 308.93081 308.93081 66769.74 66769.74 310.18609 310.18609 Loop time of 31.4553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.738 hours/ns, 31.791 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.777 | 30.777 | 30.777 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11739 | 0.11739 | 0.11739 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47883 | 0.47883 | 0.47883 | 0.0 | 1.52 Other | | 0.08232 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 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: 565948 ave 565948 max 565948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565948 Ave neighs/atom = 141.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888305217987, Press = -0.212082657923574 Setting up Verlet run ... Unit style : metal Current step : 79000 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 79000 -10253.354 -10253.354 -10413.044 -10413.044 308.93081 308.93081 66769.74 66769.74 310.18609 310.18609 80000 -10245.486 -10245.486 -10411.271 -10411.271 320.72194 320.72194 66906.214 66906.214 -1124.2425 -1124.2425 Loop time of 30.3756 on 1 procs for 1000 steps with 4000 atoms Performance: 2.844 ns/day, 8.438 hours/ns, 32.921 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.681 | 29.681 | 29.681 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11485 | 0.11485 | 0.11485 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49703 | 0.49703 | 0.49703 | 0.0 | 1.64 Other | | 0.08248 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 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: 565578 ave 565578 max 565578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565578 Ave neighs/atom = 141.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912999260278, Press = -0.0697326036041163 Setting up Verlet run ... Unit style : metal Current step : 80000 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 80000 -10245.486 -10245.486 -10411.271 -10411.271 320.72194 320.72194 66906.214 66906.214 -1124.2425 -1124.2425 81000 -10252.458 -10252.458 -10415.118 -10415.118 314.67612 314.67612 66717.558 66717.558 627.92815 627.92815 Loop time of 31.02 on 1 procs for 1000 steps with 4000 atoms Performance: 2.785 ns/day, 8.617 hours/ns, 32.237 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.457 | 30.457 | 30.457 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095505 | 0.095505 | 0.095505 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44543 | 0.44543 | 0.44543 | 0.0 | 1.44 Other | | 0.02224 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 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: 564862 ave 564862 max 564862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564862 Ave neighs/atom = 141.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924736118512, Press = 0.569547279918031 Setting up Verlet run ... Unit style : metal Current step : 81000 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 81000 -10252.458 -10252.458 -10415.118 -10415.118 314.67612 314.67612 66717.558 66717.558 627.92815 627.92815 82000 -10250.8 -10250.8 -10413.436 -10413.436 314.63115 314.63115 66782.849 66782.849 97.784006 97.784006 Loop time of 31.7591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.822 hours/ns, 31.487 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.197 | 31.197 | 31.197 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13538 | 0.13538 | 0.13538 | 0.0 | 0.43 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40446 | 0.40446 | 0.40446 | 0.0 | 1.27 Other | | 0.02229 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 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: 565562 ave 565562 max 565562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565562 Ave neighs/atom = 141.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916946707227, Press = -0.180381506432164 Setting up Verlet run ... Unit style : metal Current step : 82000 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 82000 -10250.8 -10250.8 -10413.436 -10413.436 314.63115 314.63115 66782.849 66782.849 97.784006 97.784006 83000 -10254.893 -10254.893 -10415.878 -10415.878 311.43656 311.43656 66815.37 66815.37 -465.54857 -465.54857 Loop time of 31.304 on 1 procs for 1000 steps with 4000 atoms Performance: 2.760 ns/day, 8.696 hours/ns, 31.945 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.691 | 30.691 | 30.691 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16558 | 0.16558 | 0.16558 | 0.0 | 0.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40534 | 0.40534 | 0.40534 | 0.0 | 1.29 Other | | 0.04246 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 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: 565248 ave 565248 max 565248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565248 Ave neighs/atom = 141.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927601400895, Press = -0.0256969525661462 Setting up Verlet run ... Unit style : metal Current step : 83000 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 83000 -10254.893 -10254.893 -10415.878 -10415.878 311.43656 311.43656 66815.37 66815.37 -465.54857 -465.54857 84000 -10254.12 -10254.12 -10413.698 -10413.698 308.71524 308.71524 66784.433 66784.433 77.670467 77.670467 Loop time of 29.6414 on 1 procs for 1000 steps with 4000 atoms Performance: 2.915 ns/day, 8.234 hours/ns, 33.737 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.161 | 29.161 | 29.161 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10585 | 0.10585 | 0.10585 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.3529 | 0.3529 | 0.3529 | 0.0 | 1.19 Other | | 0.02213 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 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: 565238 ave 565238 max 565238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565238 Ave neighs/atom = 141.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932679570804, Press = 0.299319195094779 Setting up Verlet run ... Unit style : metal Current step : 84000 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 84000 -10254.12 -10254.12 -10413.698 -10413.698 308.71524 308.71524 66784.433 66784.433 77.670467 77.670467 85000 -10250.542 -10250.542 -10413.728 -10413.728 315.69605 315.69605 66799.003 66799.003 -20.972647 -20.972647 Loop time of 30.2005 on 1 procs for 1000 steps with 4000 atoms Performance: 2.861 ns/day, 8.389 hours/ns, 33.112 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.59 | 29.59 | 29.59 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15533 | 0.15533 | 0.15533 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43335 | 0.43335 | 0.43335 | 0.0 | 1.43 Other | | 0.0221 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 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: 565412 ave 565412 max 565412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565412 Ave neighs/atom = 141.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917188566963, Press = 0.100778911105755 Setting up Verlet run ... Unit style : metal Current step : 85000 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 85000 -10250.542 -10250.542 -10413.728 -10413.728 315.69605 315.69605 66799.003 66799.003 -20.972647 -20.972647 86000 -10259.95 -10259.95 -10416.429 -10416.429 302.71873 302.71873 66723.298 66723.298 363.31825 363.31825 Loop time of 27.8325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.104 ns/day, 7.731 hours/ns, 35.929 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.202 | 27.202 | 27.202 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15536 | 0.15536 | 0.15536 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43323 | 0.43323 | 0.43323 | 0.0 | 1.56 Other | | 0.04233 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 565560 ave 565560 max 565560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565560 Ave neighs/atom = 141.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906706376571, Press = -0.346135134559209 Setting up Verlet run ... Unit style : metal Current step : 86000 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 86000 -10259.95 -10259.95 -10416.429 -10416.429 302.71873 302.71873 66723.298 66723.298 363.31825 363.31825 87000 -10250.54 -10250.54 -10412.032 -10412.032 312.41697 312.41697 66878.939 66878.939 -853.85878 -853.85878 Loop time of 25.698 on 1 procs for 1000 steps with 4000 atoms Performance: 3.362 ns/day, 7.138 hours/ns, 38.914 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.087 | 25.087 | 25.087 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19567 | 0.19567 | 0.19567 | 0.0 | 0.76 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39322 | 0.39322 | 0.39322 | 0.0 | 1.53 Other | | 0.02258 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 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: 565400 ave 565400 max 565400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565400 Ave neighs/atom = 141.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885954334938, Press = -0.15042054427445 Setting up Verlet run ... Unit style : metal Current step : 87000 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 87000 -10250.54 -10250.54 -10412.032 -10412.032 312.41697 312.41697 66878.939 66878.939 -853.85878 -853.85878 88000 -10256.232 -10256.232 -10419.351 -10419.351 315.56589 315.56589 66812.33 66812.33 -853.34913 -853.34913 Loop time of 27.9169 on 1 procs for 1000 steps with 4000 atoms Performance: 3.095 ns/day, 7.755 hours/ns, 35.821 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.296 | 27.296 | 27.296 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13534 | 0.13534 | 0.13534 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44263 | 0.44263 | 0.44263 | 0.0 | 1.59 Other | | 0.04253 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 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: 565346 ave 565346 max 565346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565346 Ave neighs/atom = 141.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878408370758, Press = 0.245144504898949 Setting up Verlet run ... Unit style : metal Current step : 88000 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 88000 -10256.232 -10256.232 -10419.351 -10419.351 315.56589 315.56589 66812.33 66812.33 -853.34913 -853.34913 89000 -10250.618 -10250.618 -10414.89 -10414.89 317.79672 317.79672 66768.788 66768.788 128.03371 128.03371 Loop time of 28.3473 on 1 procs for 1000 steps with 4000 atoms Performance: 3.048 ns/day, 7.874 hours/ns, 35.277 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.586 | 27.586 | 27.586 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19596 | 0.19596 | 0.19596 | 0.0 | 0.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50331 | 0.50331 | 0.50331 | 0.0 | 1.78 Other | | 0.06238 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 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: 564926 ave 564926 max 564926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564926 Ave neighs/atom = 141.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87723184589, Press = 0.185386569754091 Setting up Verlet run ... Unit style : metal Current step : 89000 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 89000 -10250.618 -10250.618 -10414.89 -10414.89 317.79672 317.79672 66768.788 66768.788 128.03371 128.03371 90000 -10250.192 -10250.192 -10411.419 -10411.419 311.90526 311.90526 66783.942 66783.942 273.67082 273.67082 Loop time of 28.4676 on 1 procs for 1000 steps with 4000 atoms Performance: 3.035 ns/day, 7.908 hours/ns, 35.128 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.877 | 27.877 | 27.877 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17565 | 0.17565 | 0.17565 | 0.0 | 0.62 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37258 | 0.37258 | 0.37258 | 0.0 | 1.31 Other | | 0.04279 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 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: 565282 ave 565282 max 565282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565282 Ave neighs/atom = 141.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874209663249, Press = -0.441422759784986 Setting up Verlet run ... Unit style : metal Current step : 90000 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 90000 -10250.192 -10250.192 -10411.419 -10411.419 311.90526 311.90526 66783.942 66783.942 273.67082 273.67082 91000 -10257.354 -10257.354 -10414.814 -10414.814 304.61672 304.61672 66912.379 66912.379 -1606.968 -1606.968 Loop time of 26.0929 on 1 procs for 1000 steps with 4000 atoms Performance: 3.311 ns/day, 7.248 hours/ns, 38.325 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.523 | 25.523 | 25.523 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11496 | 0.11496 | 0.11496 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3724 | 0.3724 | 0.3724 | 0.0 | 1.43 Other | | 0.08249 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 565654 ave 565654 max 565654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565654 Ave neighs/atom = 141.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859993363171, Press = 0.144629069593159 Setting up Verlet run ... Unit style : metal Current step : 91000 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 91000 -10257.354 -10257.354 -10414.814 -10414.814 304.61672 304.61672 66912.379 66912.379 -1606.968 -1606.968 92000 -10250.946 -10250.946 -10412.557 -10412.557 312.64654 312.64654 66757.592 66757.592 491.65041 491.65041 Loop time of 25.6475 on 1 procs for 1000 steps with 4000 atoms Performance: 3.369 ns/day, 7.124 hours/ns, 38.990 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.178 | 25.178 | 25.178 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094991 | 0.094991 | 0.094991 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3522 | 0.3522 | 0.3522 | 0.0 | 1.37 Other | | 0.02209 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 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: 564758 ave 564758 max 564758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564758 Ave neighs/atom = 141.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849452798653, Press = 0.336348469648661 Setting up Verlet run ... Unit style : metal Current step : 92000 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 92000 -10250.946 -10250.946 -10412.557 -10412.557 312.64654 312.64654 66757.592 66757.592 491.65041 491.65041 93000 -10258.228 -10258.228 -10418.057 -10418.057 309.19871 309.19871 66690.025 66690.025 735.07765 735.07765 Loop time of 24.6566 on 1 procs for 1000 steps with 4000 atoms Performance: 3.504 ns/day, 6.849 hours/ns, 40.557 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 | 24.096 | 24.096 | 24.096 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34239 | 0.34239 | 0.34239 | 0.0 | 1.39 Other | | 0.08243 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 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: 565924 ave 565924 max 565924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565924 Ave neighs/atom = 141.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832238397119, Press = -0.00194585410835497 Setting up Verlet run ... Unit style : metal Current step : 93000 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 93000 -10258.228 -10258.228 -10418.057 -10418.057 309.19871 309.19871 66690.025 66690.025 735.07765 735.07765 94000 -10253.583 -10253.583 -10414.963 -10414.963 312.20018 312.20018 66812.616 66812.616 -413.14472 -413.14472 Loop time of 24.7061 on 1 procs for 1000 steps with 4000 atoms Performance: 3.497 ns/day, 6.863 hours/ns, 40.476 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.203 | 24.203 | 24.203 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15576 | 0.15576 | 0.15576 | 0.0 | 0.63 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30485 | 0.30485 | 0.30485 | 0.0 | 1.23 Other | | 0.04243 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 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: 565910 ave 565910 max 565910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565910 Ave neighs/atom = 141.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.825972524833, Press = -0.262486516460011 Setting up Verlet run ... Unit style : metal Current step : 94000 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 94000 -10253.583 -10253.583 -10414.963 -10414.963 312.20018 312.20018 66812.616 66812.616 -413.14472 -413.14472 95000 -10251.437 -10251.437 -10413.52 -10413.52 313.56065 313.56065 66881.765 66881.765 -1055.8143 -1055.8143 Loop time of 21.5677 on 1 procs for 1000 steps with 4000 atoms Performance: 4.006 ns/day, 5.991 hours/ns, 46.366 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.097 | 21.097 | 21.097 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075221 | 0.075221 | 0.075221 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35272 | 0.35272 | 0.35272 | 0.0 | 1.64 Other | | 0.04228 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 565352 ave 565352 max 565352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565352 Ave neighs/atom = 141.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832651322831, Press = -0.173598947689558 Setting up Verlet run ... Unit style : metal Current step : 95000 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 95000 -10251.437 -10251.437 -10413.52 -10413.52 313.56065 313.56065 66881.765 66881.765 -1055.8143 -1055.8143 96000 -10253.573 -10253.573 -10412.442 -10412.442 307.34187 307.34187 66821.356 66821.356 -301.24953 -301.24953 Loop time of 24.7662 on 1 procs for 1000 steps with 4000 atoms Performance: 3.489 ns/day, 6.880 hours/ns, 40.378 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 | 24.335 | 24.335 | 24.335 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095146 | 0.095146 | 0.095146 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29408 | 0.29408 | 0.29408 | 0.0 | 1.19 Other | | 0.0422 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 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: 565032 ave 565032 max 565032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565032 Ave neighs/atom = 141.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.828272451211, Press = 0.178319500622434 Setting up Verlet run ... Unit style : metal Current step : 96000 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 96000 -10253.573 -10253.573 -10412.442 -10412.442 307.34187 307.34187 66821.356 66821.356 -301.24953 -301.24953 97000 -10251.427 -10251.427 -10412.851 -10412.851 312.2854 312.2854 66656.851 66656.851 1682.1061 1682.1061 Loop time of 21.9342 on 1 procs for 1000 steps with 4000 atoms Performance: 3.939 ns/day, 6.093 hours/ns, 45.591 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.524 | 21.524 | 21.524 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11529 | 0.11529 | 0.11529 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25307 | 0.25307 | 0.25307 | 0.0 | 1.15 Other | | 0.0422 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 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: 565424 ave 565424 max 565424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565424 Ave neighs/atom = 141.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.828669657848, Press = 0.250502586421409 Setting up Verlet run ... Unit style : metal Current step : 97000 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 97000 -10251.427 -10251.427 -10412.851 -10412.851 312.2854 312.2854 66656.851 66656.851 1682.1061 1682.1061 98000 -10250.519 -10250.519 -10413.36 -10413.36 315.02564 315.02564 66795.653 66795.653 24.914893 24.914893 Loop time of 21.7689 on 1 procs for 1000 steps with 4000 atoms Performance: 3.969 ns/day, 6.047 hours/ns, 45.937 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.418 | 21.418 | 21.418 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095525 | 0.095525 | 0.095525 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2333 | 0.2333 | 0.2333 | 0.0 | 1.07 Other | | 0.02201 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 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: 566010 ave 566010 max 566010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566010 Ave neighs/atom = 141.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.835695313623, Press = -0.436362234292445 Setting up Verlet run ... Unit style : metal Current step : 98000 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 98000 -10250.519 -10250.519 -10413.36 -10413.36 315.02564 315.02564 66795.653 66795.653 24.914893 24.914893 99000 -10251.16 -10251.16 -10411.149 -10411.149 309.50984 309.50984 66843.245 66843.245 -412.87776 -412.87776 Loop time of 22.8807 on 1 procs for 1000 steps with 4000 atoms Performance: 3.776 ns/day, 6.356 hours/ns, 43.705 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.47 | 22.47 | 22.47 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075038 | 0.075038 | 0.075038 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29744 | 0.29744 | 0.29744 | 0.0 | 1.30 Other | | 0.03804 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 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: 565364 ave 565364 max 565364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565364 Ave neighs/atom = 141.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.835977414903, Press = 0.1731308208043 Setting up Verlet run ... Unit style : metal Current step : 99000 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 99000 -10251.16 -10251.16 -10411.149 -10411.149 309.50984 309.50984 66843.245 66843.245 -412.87776 -412.87776 100000 -10252.252 -10252.252 -10412.517 -10412.517 310.04319 310.04319 66775.9 66775.9 267.62925 267.62925 Loop time of 23.2826 on 1 procs for 1000 steps with 4000 atoms Performance: 3.711 ns/day, 6.467 hours/ns, 42.951 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.733 | 22.733 | 22.733 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14788 | 0.14788 | 0.14788 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36911 | 0.36911 | 0.36911 | 0.0 | 1.59 Other | | 0.03228 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 565316 ave 565316 max 565316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565316 Ave neighs/atom = 141.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84371793508, Press = 0.195858309684393 Setting up Verlet run ... Unit style : metal Current step : 100000 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 100000 -10252.252 -10252.252 -10412.517 -10412.517 310.04319 310.04319 66775.9 66775.9 267.62925 267.62925 101000 -10248.185 -10248.185 -10412.506 -10412.506 317.88992 317.88992 66821.608 66821.608 -231.85674 -231.85674 Loop time of 22.9867 on 1 procs for 1000 steps with 4000 atoms Performance: 3.759 ns/day, 6.385 hours/ns, 43.504 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.553 | 22.553 | 22.553 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076456 | 0.076456 | 0.076456 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31435 | 0.31435 | 0.31435 | 0.0 | 1.37 Other | | 0.04256 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 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: 565816 ave 565816 max 565816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565816 Ave neighs/atom = 141.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849553360557, Press = -0.165669703870012 Setting up Verlet run ... Unit style : metal Current step : 101000 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 101000 -10248.185 -10248.185 -10412.506 -10412.506 317.88992 317.88992 66821.608 66821.608 -231.85674 -231.85674 102000 -10253.541 -10253.541 -10414.481 -10414.481 311.34865 311.34865 66814.296 66814.296 -426.9738 -426.9738 Loop time of 20.3083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.254 ns/day, 5.641 hours/ns, 49.241 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.979 | 19.979 | 19.979 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075521 | 0.075521 | 0.075521 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23132 | 0.23132 | 0.23132 | 0.0 | 1.14 Other | | 0.02249 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 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: 565278 ave 565278 max 565278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565278 Ave neighs/atom = 141.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855769791901, Press = -0.0812862799720896 Setting up Verlet run ... Unit style : metal Current step : 102000 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 102000 -10253.541 -10253.541 -10414.481 -10414.481 311.34865 311.34865 66814.296 66814.296 -426.9738 -426.9738 103000 -10251.206 -10251.206 -10413.299 -10413.299 313.58016 313.58016 66782.65 66782.65 164.19114 164.19114 Loop time of 20.5552 on 1 procs for 1000 steps with 4000 atoms Performance: 4.203 ns/day, 5.710 hours/ns, 48.650 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.105 | 20.105 | 20.105 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095102 | 0.095102 | 0.095102 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31259 | 0.31259 | 0.31259 | 0.0 | 1.52 Other | | 0.042 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 565152 ave 565152 max 565152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565152 Ave neighs/atom = 141.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851834535223, Press = 0.0358026737423367 Setting up Verlet run ... Unit style : metal Current step : 103000 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 103000 -10251.206 -10251.206 -10413.299 -10413.299 313.58016 313.58016 66782.65 66782.65 164.19114 164.19114 104000 -10252.072 -10252.072 -10413.093 -10413.093 311.50533 311.50533 66755.986 66755.986 435.94232 435.94232 Loop time of 18.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 4.556 ns/day, 5.267 hours/ns, 52.736 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.55 | 18.55 | 18.55 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074835 | 0.074835 | 0.074835 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27483 | 0.27483 | 0.27483 | 0.0 | 1.45 Other | | 0.06222 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 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: 565486 ave 565486 max 565486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565486 Ave neighs/atom = 141.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85532113282, Press = -0.396638267914534 Setting up Verlet run ... Unit style : metal Current step : 104000 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 104000 -10252.072 -10252.072 -10413.093 -10413.093 311.50533 311.50533 66755.986 66755.986 435.94232 435.94232 105000 -10249.497 -10249.497 -10412.874 -10412.874 316.0633 316.0633 66971.716 66971.716 -2029.0783 -2029.0783 Loop time of 21.4047 on 1 procs for 1000 steps with 4000 atoms Performance: 4.036 ns/day, 5.946 hours/ns, 46.719 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.988 | 20.988 | 20.988 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16165 | 0.16165 | 0.16165 | 0.0 | 0.76 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21289 | 0.21289 | 0.21289 | 0.0 | 0.99 Other | | 0.04227 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158 ave 8158 max 8158 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: 565534 ave 565534 max 565534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565534 Ave neighs/atom = 141.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859382936866, Press = -0.117023235420683 Setting up Verlet run ... Unit style : metal Current step : 105000 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 105000 -10249.497 -10249.497 -10412.874 -10412.874 316.0633 316.0633 66971.716 66971.716 -2029.0783 -2029.0783 106000 -10255.221 -10255.221 -10415.353 -10415.353 309.78578 309.78578 66766.672 66766.672 27.746474 27.746474 Loop time of 23.2495 on 1 procs for 1000 steps with 4000 atoms Performance: 3.716 ns/day, 6.458 hours/ns, 43.012 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.86 | 22.86 | 22.86 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0751 | 0.0751 | 0.0751 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2721 | 0.2721 | 0.2721 | 0.0 | 1.17 Other | | 0.04225 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 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: 564984 ave 564984 max 564984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564984 Ave neighs/atom = 141.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867088286461, Press = 0.374947823893335 Setting up Verlet run ... Unit style : metal Current step : 106000 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 106000 -10255.221 -10255.221 -10415.353 -10415.353 309.78578 309.78578 66766.672 66766.672 27.746474 27.746474 107000 -10253.969 -10253.969 -10414.789 -10414.789 311.11566 311.11566 66695.644 66695.644 1055.2209 1055.2209 Loop time of 21.8498 on 1 procs for 1000 steps with 4000 atoms Performance: 3.954 ns/day, 6.069 hours/ns, 45.767 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.45 | 21.45 | 21.45 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055107 | 0.055107 | 0.055107 | 0.0 | 0.25 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.30284 | 0.30284 | 0.30284 | 0.0 | 1.39 Other | | 0.04218 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 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: 565484 ave 565484 max 565484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565484 Ave neighs/atom = 141.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892727716422, Press = -0.128077367313378 Setting up Verlet run ... Unit style : metal Current step : 107000 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 107000 -10253.969 -10253.969 -10414.789 -10414.789 311.11566 311.11566 66695.644 66695.644 1055.2209 1055.2209 108000 -10248.089 -10248.089 -10409.597 -10409.597 312.44752 312.44752 66811.475 66811.475 243.8688 243.8688 Loop time of 25.8923 on 1 procs for 1000 steps with 4000 atoms Performance: 3.337 ns/day, 7.192 hours/ns, 38.621 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.425 | 25.425 | 25.425 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11475 | 0.11475 | 0.11475 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31078 | 0.31078 | 0.31078 | 0.0 | 1.20 Other | | 0.04188 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 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: 566054 ave 566054 max 566054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566054 Ave neighs/atom = 141.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906828125329, Press = -0.0464351706441241 Setting up Verlet run ... Unit style : metal Current step : 108000 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 108000 -10248.089 -10248.089 -10409.597 -10409.597 312.44752 312.44752 66811.475 66811.475 243.8688 243.8688 109000 -10250.303 -10250.303 -10414.86 -10414.86 318.3479 318.3479 66779.534 66779.534 24.132219 24.132219 Loop time of 25.9632 on 1 procs for 1000 steps with 4000 atoms Performance: 3.328 ns/day, 7.212 hours/ns, 38.516 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.514 | 25.514 | 25.514 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074152 | 0.074152 | 0.074152 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31261 | 0.31261 | 0.31261 | 0.0 | 1.20 Other | | 0.06192 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 565874 ave 565874 max 565874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565874 Ave neighs/atom = 141.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901572003111, Press = 0.185378149273693 Setting up Verlet run ... Unit style : metal Current step : 109000 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 109000 -10250.303 -10250.303 -10414.86 -10414.86 318.3479 318.3479 66779.534 66779.534 24.132219 24.132219 110000 -10247.706 -10247.706 -10412.533 -10412.533 318.86941 318.86941 66808.877 66808.877 -163.11019 -163.11019 Loop time of 27.1364 on 1 procs for 1000 steps with 4000 atoms Performance: 3.184 ns/day, 7.538 hours/ns, 36.851 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.578 | 26.578 | 26.578 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12433 | 0.12433 | 0.12433 | 0.0 | 0.46 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.38192 | 0.38192 | 0.38192 | 0.0 | 1.41 Other | | 0.05228 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 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: 565330 ave 565330 max 565330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565330 Ave neighs/atom = 141.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896343563019, Press = -0.184984754920473 Setting up Verlet run ... Unit style : metal Current step : 110000 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 110000 -10247.706 -10247.706 -10412.533 -10412.533 318.86941 318.86941 66808.877 66808.877 -163.11019 -163.11019 111000 -10250.964 -10250.964 -10412.707 -10412.707 312.90263 312.90263 66918.835 66918.835 -1358.7431 -1358.7431 Loop time of 30.2262 on 1 procs for 1000 steps with 4000 atoms Performance: 2.858 ns/day, 8.396 hours/ns, 33.084 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.552 | 29.552 | 29.552 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094189 | 0.094189 | 0.094189 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46864 | 0.46864 | 0.46864 | 0.0 | 1.55 Other | | 0.1118 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 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: 565300 ave 565300 max 565300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565300 Ave neighs/atom = 141.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900414091633, Press = 0.0952386588851086 Setting up Verlet run ... Unit style : metal Current step : 111000 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 111000 -10250.964 -10250.964 -10412.707 -10412.707 312.90263 312.90263 66918.835 66918.835 -1358.7431 -1358.7431 112000 -10252.197 -10252.197 -10415.57 -10415.57 316.05639 316.05639 66776.199 66776.199 140.17644 140.17644 Loop time of 29.6566 on 1 procs for 1000 steps with 4000 atoms Performance: 2.913 ns/day, 8.238 hours/ns, 33.719 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 | 29.08 | 29.08 | 29.08 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15344 | 0.15344 | 0.15344 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3113 | 0.3113 | 0.3113 | 0.0 | 1.05 Other | | 0.1117 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 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: 564728 ave 564728 max 564728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564728 Ave neighs/atom = 141.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924402353553, Press = 0.491243068974499 Setting up Verlet run ... Unit style : metal Current step : 112000 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 112000 -10252.197 -10252.197 -10415.57 -10415.57 316.05639 316.05639 66776.199 66776.199 140.17644 140.17644 113000 -10247.524 -10247.524 -10412.357 -10412.357 318.88171 318.88171 66732.783 66732.783 869.66245 869.66245 Loop time of 27.579 on 1 procs for 1000 steps with 4000 atoms Performance: 3.133 ns/day, 7.661 hours/ns, 36.259 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 | 27.056 | 27.056 | 27.056 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17428 | 0.17428 | 0.17428 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30743 | 0.30743 | 0.30743 | 0.0 | 1.11 Other | | 0.04165 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 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: 565998 ave 565998 max 565998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565998 Ave neighs/atom = 141.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928140282312, Press = -0.121595115929348 Setting up Verlet run ... Unit style : metal Current step : 113000 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 113000 -10247.524 -10247.524 -10412.357 -10412.357 318.88171 318.88171 66732.783 66732.783 869.66245 869.66245 114000 -10256.597 -10256.597 -10415.242 -10415.242 306.90835 306.90835 66801.715 66801.715 -371.83669 -371.83669 Loop time of 28.1036 on 1 procs for 1000 steps with 4000 atoms Performance: 3.074 ns/day, 7.807 hours/ns, 35.583 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.417 | 27.417 | 27.417 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2153 | 0.2153 | 0.2153 | 0.0 | 0.77 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44991 | 0.44991 | 0.44991 | 0.0 | 1.60 Other | | 0.02145 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 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: 566182 ave 566182 max 566182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566182 Ave neighs/atom = 141.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923172158941, Press = -0.193739240308345 Setting up Verlet run ... Unit style : metal Current step : 114000 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 114000 -10256.597 -10256.597 -10415.242 -10415.242 306.90835 306.90835 66801.715 66801.715 -371.83669 -371.83669 115000 -10251.072 -10251.072 -10412.118 -10412.118 311.55485 311.55485 66826.681 66826.681 -228.37326 -228.37326 Loop time of 32.3579 on 1 procs for 1000 steps with 4000 atoms Performance: 2.670 ns/day, 8.988 hours/ns, 30.904 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.658 | 31.658 | 31.658 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4852 | 0.4852 | 0.4852 | 0.0 | 1.50 Other | | 0.1012 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 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: 565294 ave 565294 max 565294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565294 Ave neighs/atom = 141.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906805488984, Press = 0.123356312773718 Setting up Verlet run ... Unit style : metal Current step : 115000 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 115000 -10251.072 -10251.072 -10412.118 -10412.118 311.55485 311.55485 66826.681 66826.681 -228.37326 -228.37326 116000 -10258.598 -10258.598 -10418.554 -10418.554 309.4457 309.4457 66762.949 66762.949 -142.01866 -142.01866 Loop time of 31.0549 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.626 hours/ns, 32.201 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.336 | 30.336 | 30.336 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45608 | 0.45608 | 0.45608 | 0.0 | 1.47 Other | | 0.1117 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 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: 565492 ave 565492 max 565492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565492 Ave neighs/atom = 141.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904493455003, Press = -0.0290269355517173 Setting up Verlet run ... Unit style : metal Current step : 116000 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 116000 -10258.598 -10258.598 -10418.554 -10418.554 309.4457 309.4457 66762.949 66762.949 -142.01866 -142.01866 117000 -10249.441 -10249.441 -10413.455 -10413.455 317.29629 317.29629 66775.919 66775.919 248.77944 248.77944 Loop time of 32.5244 on 1 procs for 1000 steps with 4000 atoms Performance: 2.656 ns/day, 9.035 hours/ns, 30.746 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.892 | 31.892 | 31.892 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11356 | 0.11356 | 0.11356 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45713 | 0.45713 | 0.45713 | 0.0 | 1.41 Other | | 0.06155 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 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: 565348 ave 565348 max 565348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565348 Ave neighs/atom = 141.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893847896588, Press = 0.131118095764567 Setting up Verlet run ... Unit style : metal Current step : 117000 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 117000 -10249.441 -10249.441 -10413.455 -10413.455 317.29629 317.29629 66775.919 66775.919 248.77944 248.77944 118000 -10250.292 -10250.292 -10412.181 -10412.181 313.18502 313.18502 66736.037 66736.037 794.52635 794.52635 Loop time of 30.584 on 1 procs for 1000 steps with 4000 atoms Performance: 2.825 ns/day, 8.496 hours/ns, 32.697 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.828 | 29.828 | 29.828 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092684 | 0.092684 | 0.092684 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.60207 | 0.60207 | 0.60207 | 0.0 | 1.97 Other | | 0.06146 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 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: 565622 ave 565622 max 565622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565622 Ave neighs/atom = 141.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888496628565, Press = -0.208920700745 Setting up Verlet run ... Unit style : metal Current step : 118000 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 118000 -10250.292 -10250.292 -10412.181 -10412.181 313.18502 313.18502 66736.037 66736.037 794.52635 794.52635 119000 -10248.97 -10248.97 -10413.58 -10413.58 318.44822 318.44822 66929.473 66929.473 -1520.4175 -1520.4175 Loop time of 30.8827 on 1 procs for 1000 steps with 4000 atoms Performance: 2.798 ns/day, 8.579 hours/ns, 32.381 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.384 | 30.384 | 30.384 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15254 | 0.15254 | 0.15254 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30466 | 0.30466 | 0.30466 | 0.0 | 0.99 Other | | 0.04134 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 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: 565810 ave 565810 max 565810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565810 Ave neighs/atom = 141.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886776709752, Press = -0.160716652777849 Setting up Verlet run ... Unit style : metal Current step : 119000 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 119000 -10248.97 -10248.97 -10413.58 -10413.58 318.44822 318.44822 66929.473 66929.473 -1520.4175 -1520.4175 120000 -10253.091 -10253.091 -10416.123 -10416.123 315.39697 315.39697 66797.421 66797.421 -302.51517 -302.51517 Loop time of 29.1276 on 1 procs for 1000 steps with 4000 atoms Performance: 2.966 ns/day, 8.091 hours/ns, 34.332 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.521 | 28.521 | 28.521 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13309 | 0.13309 | 0.13309 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43953 | 0.43953 | 0.43953 | 0.0 | 1.51 Other | | 0.03422 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 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: 564882 ave 564882 max 564882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564882 Ave neighs/atom = 141.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89845123014, Press = 0.381586049463132 Setting up Verlet run ... Unit style : metal Current step : 120000 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 120000 -10253.091 -10253.091 -10416.123 -10416.123 315.39697 315.39697 66797.421 66797.421 -302.51517 -302.51517 121000 -10245.758 -10245.758 -10409.678 -10409.678 317.11257 317.11257 66765.703 66765.703 710.00726 710.00726 Loop time of 30.0914 on 1 procs for 1000 steps with 4000 atoms Performance: 2.871 ns/day, 8.359 hours/ns, 33.232 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.572 | 29.572 | 29.572 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10326 | 0.10326 | 0.10326 | 0.0 | 0.34 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.34444 | 0.34444 | 0.34444 | 0.0 | 1.14 Other | | 0.0715 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 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: 565232 ave 565232 max 565232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565232 Ave neighs/atom = 141.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913232108113, Press = -0.0966023280389637 Setting up Verlet run ... Unit style : metal Current step : 121000 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 121000 -10245.758 -10245.758 -10409.678 -10409.678 317.11257 317.11257 66765.703 66765.703 710.00726 710.00726 122000 -10251.503 -10251.503 -10415.137 -10415.137 316.56026 316.56026 66774.558 66774.558 103.7688 103.7688 Loop time of 30.6182 on 1 procs for 1000 steps with 4000 atoms Performance: 2.822 ns/day, 8.505 hours/ns, 32.660 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.178 | 30.178 | 30.178 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15264 | 0.15264 | 0.15264 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22616 | 0.22616 | 0.22616 | 0.0 | 0.74 Other | | 0.06139 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 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: 565768 ave 565768 max 565768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565768 Ave neighs/atom = 141.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918362930223, Press = -0.0953822330976166 Setting up Verlet run ... Unit style : metal Current step : 122000 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 122000 -10251.503 -10251.503 -10415.137 -10415.137 316.56026 316.56026 66774.558 66774.558 103.7688 103.7688 123000 -10249.326 -10249.326 -10411.025 -10411.025 312.81741 312.81741 66878.502 66878.502 -818.741 -818.741 Loop time of 29.8848 on 1 procs for 1000 steps with 4000 atoms Performance: 2.891 ns/day, 8.301 hours/ns, 33.462 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 | 29.353 | 29.353 | 29.353 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11301 | 0.11301 | 0.11301 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3979 | 0.3979 | 0.3979 | 0.0 | 1.33 Other | | 0.02122 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 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: 565606 ave 565606 max 565606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565606 Ave neighs/atom = 141.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926677631733, Press = 0.0985949425413481 Setting up Verlet run ... Unit style : metal Current step : 123000 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 123000 -10249.326 -10249.326 -10411.025 -10411.025 312.81741 312.81741 66878.502 66878.502 -818.741 -818.741 124000 -10252.427 -10252.427 -10415.076 -10415.076 314.65564 314.65564 66746.352 66746.352 490.4946 490.4946 Loop time of 26.8163 on 1 procs for 1000 steps with 4000 atoms Performance: 3.222 ns/day, 7.449 hours/ns, 37.291 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.287 | 26.287 | 26.287 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072541 | 0.072541 | 0.072541 | 0.0 | 0.27 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.41514 | 0.41514 | 0.41514 | 0.0 | 1.55 Other | | 0.04123 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 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: 565394 ave 565394 max 565394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565394 Ave neighs/atom = 141.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928075973018, Press = 0.291067679807986 Setting up Verlet run ... Unit style : metal Current step : 124000 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 124000 -10252.427 -10252.427 -10415.076 -10415.076 314.65564 314.65564 66746.352 66746.352 490.4946 490.4946 125000 -10250.192 -10250.192 -10412.635 -10412.635 314.25753 314.25753 66694.374 66694.374 1287.0972 1287.0972 Loop time of 26.3778 on 1 procs for 1000 steps with 4000 atoms Performance: 3.275 ns/day, 7.327 hours/ns, 37.911 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.86 | 25.86 | 25.86 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13266 | 0.13266 | 0.13266 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32694 | 0.32694 | 0.32694 | 0.0 | 1.24 Other | | 0.05821 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 565528 ave 565528 max 565528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565528 Ave neighs/atom = 141.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949287891263, Press = -0.237018082290553 Setting up Verlet run ... Unit style : metal Current step : 125000 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 125000 -10250.192 -10250.192 -10412.635 -10412.635 314.25753 314.25753 66694.374 66694.374 1287.0972 1287.0972 126000 -10252.872 -10252.872 -10414.238 -10414.238 312.17279 312.17279 66883.748 66883.748 -1138.8854 -1138.8854 Loop time of 26.0162 on 1 procs for 1000 steps with 4000 atoms Performance: 3.321 ns/day, 7.227 hours/ns, 38.438 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 | 25.598 | 25.598 | 25.598 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052508 | 0.052508 | 0.052508 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30394 | 0.30394 | 0.30394 | 0.0 | 1.17 Other | | 0.06176 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 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: 565868 ave 565868 max 565868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565868 Ave neighs/atom = 141.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.950940686002, Press = -0.393974597730117 Setting up Verlet run ... Unit style : metal Current step : 126000 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 126000 -10252.872 -10252.872 -10414.238 -10414.238 312.17279 312.17279 66883.748 66883.748 -1138.8854 -1138.8854 127000 -10250.683 -10250.683 -10410.835 -10410.835 309.82494 309.82494 66820.227 66820.227 -60.494571 -60.494571 Loop time of 24.4275 on 1 procs for 1000 steps with 4000 atoms Performance: 3.537 ns/day, 6.785 hours/ns, 40.938 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.97 | 23.97 | 23.97 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052191 | 0.052191 | 0.052191 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38352 | 0.38352 | 0.38352 | 0.0 | 1.57 Other | | 0.02122 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 565252 ave 565252 max 565252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565252 Ave neighs/atom = 141.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.951578563517, Press = 0.331313834151079 Setting up Verlet run ... Unit style : metal Current step : 127000 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 127000 -10250.683 -10250.683 -10410.835 -10410.835 309.82494 309.82494 66820.227 66820.227 -60.494571 -60.494571 128000 -10248.447 -10248.447 -10411.141 -10411.141 314.74212 314.74212 66725.508 66725.508 1024.1867 1024.1867 Loop time of 24.6823 on 1 procs for 1000 steps with 4000 atoms Performance: 3.500 ns/day, 6.856 hours/ns, 40.515 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 | 24.252 | 24.252 | 24.252 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13249 | 0.13249 | 0.13249 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27658 | 0.27658 | 0.27658 | 0.0 | 1.12 Other | | 0.02086 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 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: 565320 ave 565320 max 565320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565320 Ave neighs/atom = 141.33 Neighbor list builds = 0 Dangerous builds = 0 66789.9862757686 LAMMPS calculation completed