LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5670000 3.5670000 3.5670000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670000 35.670000 35.670000) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 45384.6847579196 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58636.218 -58636.218 -58960 -58960 313.15 313.15 45384.685 45384.685 7620.1516 7620.1516 1000 -58273.743 -58273.743 -58607.438 -58607.438 322.73716 322.73716 45827.227 45827.227 -2723.0776 -2723.0776 Loop time of 156.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.553 ns/day, 43.400 hours/ns, 6.400 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.76 | 155.76 | 155.76 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090712 | 0.090712 | 0.090712 | 0.0 | 0.06 Output | 6.5e-05 | 6.5e-05 | 6.5e-05 | 0.0 | 0.00 Modify | 0.35284 | 0.35284 | 0.35284 | 0.0 | 0.23 Other | | 0.03659 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52000e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190.00000 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58273.743 -58273.743 -58607.438 -58607.438 322.73716 322.73716 45827.227 45827.227 -2723.0776 -2723.0776 2000 -58309.024 -58309.024 -58631.772 -58631.772 312.1499 312.1499 45775.183 45775.183 34.824311 34.824311 Loop time of 168.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.514 ns/day, 46.675 hours/ns, 5.951 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.49 | 167.49 | 167.49 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084944 | 0.084944 | 0.084944 | 0.0 | 0.05 Output | 5.72e-05 | 5.72e-05 | 5.72e-05 | 0.0 | 0.00 Modify | 0.37321 | 0.37321 | 0.37321 | 0.0 | 0.22 Other | | 0.07701 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51942e+06 ave 1.51942e+06 max 1.51942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519418 Ave neighs/atom = 189.92725 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58309.024 -58309.024 -58631.772 -58631.772 312.1499 312.1499 45775.183 45775.183 34.824311 34.824311 3000 -58291.767 -58291.767 -58617.532 -58617.532 315.06781 315.06781 45781.726 45781.726 543.12244 543.12244 Loop time of 164.502 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.695 hours/ns, 6.079 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.96 | 163.96 | 163.96 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12502 | 0.12502 | 0.12502 | 0.0 | 0.08 Output | 5.42e-05 | 5.42e-05 | 5.42e-05 | 0.0 | 0.00 Modify | 0.37626 | 0.37626 | 0.37626 | 0.0 | 0.23 Other | | 0.0372 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51962e+06 ave 1.51962e+06 max 1.51962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519620 Ave neighs/atom = 189.95250 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58291.767 -58291.767 -58617.532 -58617.532 315.06781 315.06781 45781.726 45781.726 543.12244 543.12244 4000 -58299.326 -58299.326 -58621.021 -58621.021 311.13202 311.13202 45791.024 45791.024 -745.59824 -745.59824 Loop time of 161.266 on 1 procs for 1000 steps with 8000 atoms Performance: 0.536 ns/day, 44.796 hours/ns, 6.201 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.71 | 160.71 | 160.71 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16406 | 0.16406 | 0.16406 | 0.0 | 0.10 Output | 5.81e-05 | 5.81e-05 | 5.81e-05 | 0.0 | 0.00 Modify | 0.35067 | 0.35067 | 0.35067 | 0.0 | 0.22 Other | | 0.03683 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51952e+06 ave 1.51952e+06 max 1.51952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519520 Ave neighs/atom = 189.94000 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58299.326 -58299.326 -58621.021 -58621.021 311.13202 311.13202 45791.024 45791.024 -745.59824 -745.59824 5000 -58299.824 -58299.824 -58625.65 -58625.65 315.12719 315.12719 45768.217 45768.217 1103.4805 1103.4805 Loop time of 161.237 on 1 procs for 1000 steps with 8000 atoms Performance: 0.536 ns/day, 44.788 hours/ns, 6.202 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.71 | 160.71 | 160.71 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12581 | 0.12581 | 0.12581 | 0.0 | 0.08 Output | 7.64e-05 | 7.64e-05 | 7.64e-05 | 0.0 | 0.00 Modify | 0.34447 | 0.34447 | 0.34447 | 0.0 | 0.21 Other | | 0.05638 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51937e+06 ave 1.51937e+06 max 1.51937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519372 Ave neighs/atom = 189.92150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.557130046681, Press = 79.6960492646569 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58299.824 -58299.824 -58625.65 -58625.65 315.12719 315.12719 45768.217 45768.217 1103.4805 1103.4805 6000 -58293.117 -58293.117 -58618.011 -58618.011 314.22556 314.22556 45796.468 45796.468 -860.48668 -860.48668 Loop time of 162.885 on 1 procs for 1000 steps with 8000 atoms Performance: 0.530 ns/day, 45.246 hours/ns, 6.139 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.36 | 162.36 | 162.36 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10658 | 0.10658 | 0.10658 | 0.0 | 0.07 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.35701 | 0.35701 | 0.35701 | 0.0 | 0.22 Other | | 0.05849 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51950e+06 ave 1.5195e+06 max 1.5195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519498 Ave neighs/atom = 189.93725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.690566822983, Press = -73.2379180705291 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58293.117 -58293.117 -58618.011 -58618.011 314.22556 314.22556 45796.468 45796.468 -860.48668 -860.48668 7000 -58303.017 -58303.017 -58622.752 -58622.752 309.23499 309.23499 45801.885 45801.885 -1863.5309 -1863.5309 Loop time of 161.222 on 1 procs for 1000 steps with 8000 atoms Performance: 0.536 ns/day, 44.784 hours/ns, 6.203 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- Pair | 162.52 | 162.52 | 162.52 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12783 | 0.12783 | 0.12783 | 0.0 | 0.08 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.43567 | 0.43567 | 0.43567 | 0.0 | 0.27 Other | | 0.03724 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51965e+06 ave 1.51965e+06 max 1.51965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519650 Ave neighs/atom = 189.95625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.047730501673, Press = -29.1764975277848 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58345.787 -58345.787 -58644.832 -58644.832 289.22528 289.22528 45721.92 45721.92 3127.4431 3127.4431 8000 -58335.182 -58335.182 -58635.547 -58635.547 290.50181 290.50181 45769.882 45769.882 -620.94466 -620.94466 Loop time of 168.108 on 1 procs for 1000 steps with 8000 atoms Performance: 0.514 ns/day, 46.697 hours/ns, 5.949 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.54 | 167.54 | 167.54 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10553 | 0.10553 | 0.10553 | 0.0 | 0.06 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.4235 | 0.4235 | 0.4235 | 0.0 | 0.25 Other | | 0.03709 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51963e+06 ave 1.51963e+06 max 1.51963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519630 Ave neighs/atom = 189.95375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.071713769194, Press = -20.9082768653768 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58335.182 -58335.182 -58635.547 -58635.547 290.50181 290.50181 45769.882 45769.882 -620.94466 -620.94466 9000 -58344.123 -58344.123 -58646.09 -58646.09 292.05105 292.05105 45773.117 45773.117 -1805.5234 -1805.5234 Loop time of 163.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.528 ns/day, 45.497 hours/ns, 6.105 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.24 | 163.24 | 163.24 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10577 | 0.10577 | 0.10577 | 0.0 | 0.06 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.38207 | 0.38207 | 0.38207 | 0.0 | 0.23 Other | | 0.05806 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51944e+06 ave 1.51944e+06 max 1.51944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519436 Ave neighs/atom = 189.92950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.047867774367, Press = -1.81377268487386 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58344.123 -58344.123 -58646.09 -58646.09 292.05105 292.05105 45773.117 45773.117 -1805.5234 -1805.5234 10000 -58339.889 -58339.889 -58644.604 -58644.604 294.70855 294.70855 45768.822 45768.822 -1233.5077 -1233.5077 Loop time of 162.288 on 1 procs for 1000 steps with 8000 atoms Performance: 0.532 ns/day, 45.080 hours/ns, 6.162 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.76 | 161.76 | 161.76 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 0.07 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.38305 | 0.38305 | 0.38305 | 0.0 | 0.24 Other | | 0.03719 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51953e+06 ave 1.51953e+06 max 1.51953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519530 Ave neighs/atom = 189.94125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.140705917092, Press = 4.87071900167907 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58339.889 -58339.889 -58644.604 -58644.604 294.70855 294.70855 45768.822 45768.822 -1233.5077 -1233.5077 11000 -58333.243 -58333.243 -58641.073 -58641.073 297.72236 297.72236 45760.452 45760.452 123.92781 123.92781 Loop time of 164.108 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.586 hours/ns, 6.094 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.44 | 163.44 | 163.44 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11664 | 0.11664 | 0.11664 | 0.0 | 0.07 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.51326 | 0.51326 | 0.51326 | 0.0 | 0.31 Other | | 0.03776 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51951e+06 ave 1.51951e+06 max 1.51951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519508 Ave neighs/atom = 189.93850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.178790674742, Press = 6.7871774694875 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58333.243 -58333.243 -58641.073 -58641.073 297.72236 297.72236 45760.452 45760.452 123.92781 123.92781 12000 -58341.553 -58341.553 -58645.856 -58645.856 294.31093 294.31093 45712.279 45712.279 4177.2548 4177.2548 Loop time of 164.827 on 1 procs for 1000 steps with 8000 atoms Performance: 0.524 ns/day, 45.785 hours/ns, 6.067 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.32 | 164.32 | 164.32 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087799 | 0.087799 | 0.087799 | 0.0 | 0.05 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.38419 | 0.38419 | 0.38419 | 0.0 | 0.23 Other | | 0.03741 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519612 Ave neighs/atom = 189.95150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.342969827013, Press = 9.31658707817149 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58341.553 -58341.553 -58645.856 -58645.856 294.31093 294.31093 45712.279 45712.279 4177.2548 4177.2548 13000 -58330.275 -58330.275 -58639.213 -58639.213 298.7933 298.7933 45726.818 45726.818 3483.8193 3483.8193 Loop time of 171.837 on 1 procs for 1000 steps with 8000 atoms Performance: 0.503 ns/day, 47.733 hours/ns, 5.819 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.19 | 171.19 | 171.19 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1659 | 0.1659 | 0.1659 | 0.0 | 0.10 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.44137 | 0.44137 | 0.44137 | 0.0 | 0.26 Other | | 0.03787 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51966e+06 ave 1.51966e+06 max 1.51966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519656 Ave neighs/atom = 189.95700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.439986999115, Press = -4.54454171603646 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58330.275 -58330.275 -58639.213 -58639.213 298.7933 298.7933 45726.818 45726.818 3483.8193 3483.8193 14000 -58340.176 -58340.176 -58647.838 -58647.838 297.55945 297.55945 45757.227 45757.227 -336.95918 -336.95918 Loop time of 162.095 on 1 procs for 1000 steps with 8000 atoms Performance: 0.533 ns/day, 45.026 hours/ns, 6.169 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.52 | 161.52 | 161.52 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13278 | 0.13278 | 0.13278 | 0.0 | 0.08 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.40187 | 0.40187 | 0.40187 | 0.0 | 0.25 Other | | 0.03758 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51962e+06 ave 1.51962e+06 max 1.51962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519622 Ave neighs/atom = 189.95275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.464893306474, Press = -5.3003910098592 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58340.176 -58340.176 -58647.838 -58647.838 297.55945 297.55945 45757.227 45757.227 -336.95918 -336.95918 15000 -58343.121 -58343.121 -58645.233 -58645.233 292.19117 292.19117 45771.643 45771.643 -1655.6527 -1655.6527 Loop time of 158.451 on 1 procs for 1000 steps with 8000 atoms Performance: 0.545 ns/day, 44.014 hours/ns, 6.311 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.93 | 157.93 | 157.93 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087695 | 0.087695 | 0.087695 | 0.0 | 0.06 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.37669 | 0.37669 | 0.37669 | 0.0 | 0.24 Other | | 0.05704 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519644 Ave neighs/atom = 189.95550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438286232555, Press = -2.37879388352944 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58343.121 -58343.121 -58645.233 -58645.233 292.19117 292.19117 45771.643 45771.643 -1655.6527 -1655.6527 16000 -58337.964 -58337.964 -58637.942 -58637.942 290.12775 290.12775 45777.989 45777.989 -1481.4666 -1481.4666 Loop time of 166.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.518 ns/day, 46.364 hours/ns, 5.991 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.37 | 166.37 | 166.37 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098048 | 0.098048 | 0.098048 | 0.0 | 0.06 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.39705 | 0.39705 | 0.39705 | 0.0 | 0.24 Other | | 0.04402 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51957e+06 ave 1.51957e+06 max 1.51957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519572 Ave neighs/atom = 189.94650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.280372312529, Press = 1.25281592739401 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58337.964 -58337.964 -58637.942 -58637.942 290.12775 290.12775 45777.989 45777.989 -1481.4666 -1481.4666 17000 -58345.729 -58345.729 -58646.741 -58646.741 291.12731 291.12731 45762.055 45762.055 -782.90741 -782.90741 Loop time of 163.683 on 1 procs for 1000 steps with 8000 atoms Performance: 0.528 ns/day, 45.467 hours/ns, 6.109 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.17 | 163.17 | 163.17 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091085 | 0.091085 | 0.091085 | 0.0 | 0.06 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.38226 | 0.38226 | 0.38226 | 0.0 | 0.23 Other | | 0.03777 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51950e+06 ave 1.5195e+06 max 1.5195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519504 Ave neighs/atom = 189.93800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.235674651174, Press = 9.22489779361463 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58345.729 -58345.729 -58646.741 -58646.741 291.12731 291.12731 45762.055 45762.055 -782.90741 -782.90741 18000 -58343.379 -58343.379 -58643.24 -58643.24 290.01475 290.01475 45715.18 45715.18 4021.492 4021.492 Loop time of 168.455 on 1 procs for 1000 steps with 8000 atoms Performance: 0.513 ns/day, 46.793 hours/ns, 5.936 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.87 | 167.87 | 167.87 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10682 | 0.10682 | 0.10682 | 0.0 | 0.06 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.44127 | 0.44127 | 0.44127 | 0.0 | 0.26 Other | | 0.03962 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519636 Ave neighs/atom = 189.95450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.1921695262, Press = 8.45048814447176 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58294.362 -58294.362 -58618.547 -58618.547 313.54024 313.54024 45740.475 45740.475 4332.958 4332.958 19000 -58302.057 -58302.057 -58623.612 -58623.612 310.99637 310.99637 45781.013 45781.013 15.390968 15.390968 Loop time of 168.996 on 1 procs for 1000 steps with 8000 atoms Performance: 0.511 ns/day, 46.943 hours/ns, 5.917 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.49 | 168.49 | 168.49 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1063 | 0.1063 | 0.1063 | 0.0 | 0.06 Output | 5.18e-05 | 5.18e-05 | 5.18e-05 | 0.0 | 0.00 Modify | 0.34122 | 0.34122 | 0.34122 | 0.0 | 0.20 Other | | 0.05918 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51943e+06 ave 1.51943e+06 max 1.51943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519430 Ave neighs/atom = 189.92875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.318620316256, Press = -6.31477851311074 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58302.057 -58302.057 -58623.612 -58623.612 310.99637 310.99637 45781.013 45781.013 15.390968 15.390968 20000 -58296.971 -58296.971 -58621.709 -58621.709 314.07513 314.07513 45799.196 45799.196 -1506.6386 -1506.6386 Loop time of 153.357 on 1 procs for 1000 steps with 8000 atoms Performance: 0.563 ns/day, 42.599 hours/ns, 6.521 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.84 | 152.84 | 152.84 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086 | 0.086 | 0.086 | 0.0 | 0.06 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.37632 | 0.37632 | 0.37632 | 0.0 | 0.25 Other | | 0.05689 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51937e+06 ave 1.51937e+06 max 1.51937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519368 Ave neighs/atom = 189.92100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.300215143074, Press = 2.22801999987131 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58296.971 -58296.971 -58621.709 -58621.709 314.07513 314.07513 45799.196 45799.196 -1506.6386 -1506.6386 21000 -58305.119 -58305.119 -58628.754 -58628.754 313.00708 313.00708 45759.43 45759.43 1533.0248 1533.0248 Loop time of 151.594 on 1 procs for 1000 steps with 8000 atoms Performance: 0.570 ns/day, 42.109 hours/ns, 6.597 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.14 | 151.14 | 151.14 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086938 | 0.086938 | 0.086938 | 0.0 | 0.06 Output | 6.94e-05 | 6.94e-05 | 6.94e-05 | 0.0 | 0.00 Modify | 0.33334 | 0.33334 | 0.33334 | 0.0 | 0.22 Other | | 0.0368 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51938e+06 ave 1.51938e+06 max 1.51938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519378 Ave neighs/atom = 189.92225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.26194233933, Press = -0.825806406253492 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58305.119 -58305.119 -58628.754 -58628.754 313.00708 313.00708 45759.43 45759.43 1533.0248 1533.0248 22000 -58296.595 -58296.595 -58618.256 -58618.256 311.09889 311.09889 45804.007 45804.007 -1841.0048 -1841.0048 Loop time of 149.397 on 1 procs for 1000 steps with 8000 atoms Performance: 0.578 ns/day, 41.499 hours/ns, 6.694 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.95 | 148.95 | 148.95 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087555 | 0.087555 | 0.087555 | 0.0 | 0.06 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.31958 | 0.31958 | 0.31958 | 0.0 | 0.21 Other | | 0.03802 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51948e+06 ave 1.51948e+06 max 1.51948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519482 Ave neighs/atom = 189.93525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.202193202037, Press = -2.56215397284941 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58296.595 -58296.595 -58618.256 -58618.256 311.09889 311.09889 45804.007 45804.007 -1841.0048 -1841.0048 23000 -58310.333 -58310.333 -58627.898 -58627.898 307.13801 307.13801 45759.859 45759.859 1506.9617 1506.9617 Loop time of 133.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.648 ns/day, 37.020 hours/ns, 7.504 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.83 | 132.83 | 132.83 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083433 | 0.083433 | 0.083433 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.31678 | 0.31678 | 0.31678 | 0.0 | 0.24 Other | | 0.0363 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51918e+06 ave 1.51918e+06 max 1.51918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519180 Ave neighs/atom = 189.89750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.125051768002, Press = 6.67745029443572 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58310.333 -58310.333 -58627.898 -58627.898 307.13801 307.13801 45759.859 45759.859 1506.9617 1506.9617 24000 -58296.914 -58296.914 -58621.436 -58621.436 313.8659 313.8659 45764.94 45764.94 1722.6905 1722.6905 Loop time of 132.931 on 1 procs for 1000 steps with 8000 atoms Performance: 0.650 ns/day, 36.925 hours/ns, 7.523 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.5 | 132.5 | 132.5 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083495 | 0.083495 | 0.083495 | 0.0 | 0.06 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.31446 | 0.31446 | 0.31446 | 0.0 | 0.24 Other | | 0.03609 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51949e+06 ave 1.51949e+06 max 1.51949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519490 Ave neighs/atom = 189.93625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.084874307175, Press = -4.90314973561017 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58296.914 -58296.914 -58621.436 -58621.436 313.8659 313.8659 45764.94 45764.94 1722.6905 1722.6905 25000 -58308.291 -58308.291 -58626.18 -58626.18 307.45024 307.45024 45799.794 45799.794 -2168.23 -2168.23 Loop time of 132.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.654 ns/day, 36.717 hours/ns, 7.565 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.74 | 131.74 | 131.74 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086057 | 0.086057 | 0.086057 | 0.0 | 0.07 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.31612 | 0.31612 | 0.31612 | 0.0 | 0.24 Other | | 0.03618 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51940e+06 ave 1.5194e+06 max 1.5194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519398 Ave neighs/atom = 189.92475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.037088513091, Press = 0.218018543588489 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58308.291 -58308.291 -58626.18 -58626.18 307.45024 307.45024 45799.794 45799.794 -2168.23 -2168.23 26000 -58298.14 -58298.14 -58620.247 -58620.247 311.52964 311.52964 45758.737 45758.737 2376.3688 2376.3688 Loop time of 133.385 on 1 procs for 1000 steps with 8000 atoms Performance: 0.648 ns/day, 37.051 hours/ns, 7.497 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.95 | 132.95 | 132.95 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083078 | 0.083078 | 0.083078 | 0.0 | 0.06 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.31867 | 0.31867 | 0.31867 | 0.0 | 0.24 Other | | 0.03612 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51928e+06 ave 1.51928e+06 max 1.51928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519280 Ave neighs/atom = 189.91000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.043833853709, Press = 0.53212587584224 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58298.14 -58298.14 -58620.247 -58620.247 311.52964 311.52964 45758.737 45758.737 2376.3688 2376.3688 27000 -58287.702 -58287.702 -58616.621 -58616.621 318.11812 318.11812 45801.576 45801.576 -1272.1651 -1272.1651 Loop time of 132.759 on 1 procs for 1000 steps with 8000 atoms Performance: 0.651 ns/day, 36.878 hours/ns, 7.532 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.33 | 132.33 | 132.33 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083117 | 0.083117 | 0.083117 | 0.0 | 0.06 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.31416 | 0.31416 | 0.31416 | 0.0 | 0.24 Other | | 0.03589 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51944e+06 ave 1.51944e+06 max 1.51944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519440 Ave neighs/atom = 189.93000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.082994303144, Press = -3.5674328438544 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58287.702 -58287.702 -58616.621 -58616.621 318.11812 318.11812 45801.576 45801.576 -1272.1651 -1272.1651 28000 -58301.066 -58301.066 -58620.338 -58620.338 308.78822 308.78822 45792.961 45792.961 -823.89762 -823.89762 Loop time of 133.541 on 1 procs for 1000 steps with 8000 atoms Performance: 0.647 ns/day, 37.095 hours/ns, 7.488 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.11 | 133.11 | 133.11 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082567 | 0.082567 | 0.082567 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.31581 | 0.31581 | 0.31581 | 0.0 | 0.24 Other | | 0.0361 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51917e+06 ave 1.51917e+06 max 1.51917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519170 Ave neighs/atom = 189.89625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.117546888282, Press = 2.6846709996058 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58301.066 -58301.066 -58620.338 -58620.338 308.78822 308.78822 45792.961 45792.961 -823.89762 -823.89762 29000 -58293.172 -58293.172 -58616.183 -58616.183 312.40473 312.40473 45734.064 45734.064 5201.7412 5201.7412 Loop time of 132.271 on 1 procs for 1000 steps with 8000 atoms Performance: 0.653 ns/day, 36.742 hours/ns, 7.560 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.84 | 131.84 | 131.84 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082526 | 0.082526 | 0.082526 | 0.0 | 0.06 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.31665 | 0.31665 | 0.31665 | 0.0 | 0.24 Other | | 0.03557 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51930e+06 ave 1.5193e+06 max 1.5193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519304 Ave neighs/atom = 189.91300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.173754803733, Press = -2.71771293897296 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58293.172 -58293.172 -58616.183 -58616.183 312.40473 312.40473 45734.064 45734.064 5201.7412 5201.7412 30000 -58300.33 -58300.33 -58622.954 -58622.954 312.02963 312.02963 45820.007 45820.007 -3681.118 -3681.118 Loop time of 132.551 on 1 procs for 1000 steps with 8000 atoms Performance: 0.652 ns/day, 36.820 hours/ns, 7.544 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.11 | 132.11 | 132.11 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083154 | 0.083154 | 0.083154 | 0.0 | 0.06 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.31701 | 0.31701 | 0.31701 | 0.0 | 0.24 Other | | 0.03604 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51945e+06 ave 1.51945e+06 max 1.51945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519446 Ave neighs/atom = 189.93075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.22285481308, Press = -1.32280099731627 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58300.33 -58300.33 -58622.954 -58622.954 312.02963 312.02963 45820.007 45820.007 -3681.118 -3681.118 31000 -58297.654 -58297.654 -58622.69 -58622.69 314.36283 314.36283 45768.717 45768.717 1418.2802 1418.2802 Loop time of 132.898 on 1 procs for 1000 steps with 8000 atoms Performance: 0.650 ns/day, 36.916 hours/ns, 7.525 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.46 | 132.46 | 132.46 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082448 | 0.082448 | 0.082448 | 0.0 | 0.06 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.3148 | 0.3148 | 0.3148 | 0.0 | 0.24 Other | | 0.03581 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51932e+06 ave 1.51932e+06 max 1.51932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519322 Ave neighs/atom = 189.91525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.241789993415, Press = 1.0852972343353 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58297.654 -58297.654 -58622.69 -58622.69 314.36283 314.36283 45768.717 45768.717 1418.2802 1418.2802 32000 -58297.772 -58297.772 -58625.037 -58625.037 316.51832 316.51832 45781.315 45781.315 -59.694657 -59.694657 Loop time of 132.187 on 1 procs for 1000 steps with 8000 atoms Performance: 0.654 ns/day, 36.719 hours/ns, 7.565 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.75 | 131.75 | 131.75 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082598 | 0.082598 | 0.082598 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.31423 | 0.31423 | 0.31423 | 0.0 | 0.24 Other | | 0.03597 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51940e+06 ave 1.5194e+06 max 1.5194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519404 Ave neighs/atom = 189.92550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.224588692464, Press = -2.17797299971126 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58297.772 -58297.772 -58625.037 -58625.037 316.51832 316.51832 45781.315 45781.315 -59.694657 -59.694657 33000 -58293.325 -58293.325 -58620.617 -58620.617 316.54506 316.54506 45806.159 45806.159 -1882.6805 -1882.6805 Loop time of 133.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.649 ns/day, 36.953 hours/ns, 7.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.59 | 132.59 | 132.59 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083666 | 0.083666 | 0.083666 | 0.0 | 0.06 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.31581 | 0.31581 | 0.31581 | 0.0 | 0.24 Other | | 0.03611 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51948e+06 ave 1.51948e+06 max 1.51948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519480 Ave neighs/atom = 189.93500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.221231229124, Press = 0.699262618187643 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58293.325 -58293.325 -58620.617 -58620.617 316.54506 316.54506 45806.159 45806.159 -1882.6805 -1882.6805 34000 -58302.091 -58302.091 -58622.965 -58622.965 310.3378 310.3378 45723.028 45723.028 5626.8515 5626.8515 Loop time of 133.609 on 1 procs for 1000 steps with 8000 atoms Performance: 0.647 ns/day, 37.114 hours/ns, 7.485 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.17 | 133.17 | 133.17 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082557 | 0.082557 | 0.082557 | 0.0 | 0.06 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.31838 | 0.31838 | 0.31838 | 0.0 | 0.24 Other | | 0.03594 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51941e+06 ave 1.51941e+06 max 1.51941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519408 Ave neighs/atom = 189.92600 Neighbor list builds = 0 Dangerous builds = 0 45783.4539701843 LAMMPS calculation completed 951809590976 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58247.368 -58247.368 -58596.549 -58596.549 337.71507 337.71507 45767.705 45767.705 4612.1585 4612.1585 35000 -58258.015 -58258.015 -58602.328 -58602.328 333.00705 333.00705 45818.701 45818.701 -1141.6891 -1141.6891 Loop time of 128.427 on 1 procs for 1000 steps with 8000 atoms Performance: 0.673 ns/day, 35.674 hours/ns, 7.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128 | 128 | 128 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082094 | 0.082094 | 0.082094 | 0.0 | 0.06 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.31182 | 0.31182 | 0.31182 | 0.0 | 0.24 Other | | 0.03548 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51931e+06 ave 1.51931e+06 max 1.51931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519310 Ave neighs/atom = 189.91375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46116941849, Press = 1.00148576114804 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58258.015 -58258.015 -58602.328 -58602.328 333.00705 333.00705 45818.701 45818.701 -1141.6891 -1141.6891 36000 -58260.208 -58260.208 -58602.131 -58602.131 330.69502 330.69502 45808.377 45808.377 -26.883697 -26.883697 Loop time of 127.974 on 1 procs for 1000 steps with 8000 atoms Performance: 0.675 ns/day, 35.548 hours/ns, 7.814 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.55 | 127.55 | 127.55 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08146 | 0.08146 | 0.08146 | 0.0 | 0.06 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.31001 | 0.31001 | 0.31001 | 0.0 | 0.24 Other | | 0.03514 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519118 Ave neighs/atom = 189.88975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.464009002589, Press = -1.47871610761883 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58260.208 -58260.208 -58602.131 -58602.131 330.69502 330.69502 45808.377 45808.377 -26.883697 -26.883697 37000 -58254.175 -58254.175 -58596.056 -58596.056 330.65471 330.65471 45801.036 45801.036 1165.6827 1165.6827 Loop time of 127.344 on 1 procs for 1000 steps with 8000 atoms Performance: 0.678 ns/day, 35.373 hours/ns, 7.853 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.92 | 126.92 | 126.92 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081352 | 0.081352 | 0.081352 | 0.0 | 0.06 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.30917 | 0.30917 | 0.30917 | 0.0 | 0.24 Other | | 0.0349 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51920e+06 ave 1.5192e+06 max 1.5192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519204 Ave neighs/atom = 189.90050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.413148559346, Press = 0.839117588726531 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58254.175 -58254.175 -58596.056 -58596.056 330.65471 330.65471 45801.036 45801.036 1165.6827 1165.6827 38000 -58256.728 -58256.728 -58601.828 -58601.828 333.76818 333.76818 45838.988 45838.988 -2981.5949 -2981.5949 Loop time of 127.866 on 1 procs for 1000 steps with 8000 atoms Performance: 0.676 ns/day, 35.518 hours/ns, 7.821 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.44 | 127.44 | 127.44 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081493 | 0.081493 | 0.081493 | 0.0 | 0.06 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.30966 | 0.30966 | 0.30966 | 0.0 | 0.24 Other | | 0.03484 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519240 Ave neighs/atom = 189.90500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401270674526, Press = -1.52342093649816 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58256.728 -58256.728 -58601.828 -58601.828 333.76818 333.76818 45838.988 45838.988 -2981.5949 -2981.5949 39000 -58246.311 -58246.311 -58597.687 -58597.687 339.8371 339.8371 45758.939 45758.939 5068.5878 5068.5878 Loop time of 127.475 on 1 procs for 1000 steps with 8000 atoms Performance: 0.678 ns/day, 35.410 hours/ns, 7.845 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.05 | 127.05 | 127.05 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08112 | 0.08112 | 0.08112 | 0.0 | 0.06 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.31047 | 0.31047 | 0.31047 | 0.0 | 0.24 Other | | 0.03508 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51913e+06 ave 1.51913e+06 max 1.51913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519134 Ave neighs/atom = 189.89175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.413673816606, Press = -0.371148508271111 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58246.311 -58246.311 -58597.687 -58597.687 339.8371 339.8371 45758.939 45758.939 5068.5878 5068.5878 40000 -58256.064 -58256.064 -58598.433 -58598.433 331.12672 331.12672 45840.651 45840.651 -2939.4291 -2939.4291 Loop time of 128.672 on 1 procs for 1000 steps with 8000 atoms Performance: 0.671 ns/day, 35.742 hours/ns, 7.772 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.24 | 128.24 | 128.24 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082743 | 0.082743 | 0.082743 | 0.0 | 0.06 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.31273 | 0.31273 | 0.31273 | 0.0 | 0.24 Other | | 0.03534 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51919e+06 ave 1.51919e+06 max 1.51919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519188 Ave neighs/atom = 189.89850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.434462114857, Press = 1.54340546514384 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58256.064 -58256.064 -58598.433 -58598.433 331.12672 331.12672 45840.651 45840.651 -2939.4291 -2939.4291 41000 -58247.912 -58247.912 -58592.137 -58592.137 332.92199 332.92199 45806.997 45806.997 1004.5696 1004.5696 Loop time of 131.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.655 ns/day, 36.639 hours/ns, 7.581 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.46 | 131.46 | 131.46 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08399 | 0.08399 | 0.08399 | 0.0 | 0.06 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.31888 | 0.31888 | 0.31888 | 0.0 | 0.24 Other | | 0.03629 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51896e+06 ave 1.51896e+06 max 1.51896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518958 Ave neighs/atom = 189.86975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.443566086619, Press = -1.86176140391457 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58247.912 -58247.912 -58592.137 -58592.137 332.92199 332.92199 45806.997 45806.997 1004.5696 1004.5696 42000 -58255.183 -58255.183 -58598.899 -58598.899 332.42987 332.42987 45803.564 45803.564 569.71912 569.71912 Loop time of 127.131 on 1 procs for 1000 steps with 8000 atoms Performance: 0.680 ns/day, 35.314 hours/ns, 7.866 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.7 | 126.7 | 126.7 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081527 | 0.081527 | 0.081527 | 0.0 | 0.06 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.31 | 0.31 | 0.31 | 0.0 | 0.24 Other | | 0.03509 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51908e+06 ave 1.51908e+06 max 1.51908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519080 Ave neighs/atom = 189.88500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.436854920557, Press = 1.18255948259857 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58255.183 -58255.183 -58598.899 -58598.899 332.42987 332.42987 45803.564 45803.564 569.71912 569.71912 43000 -58254.082 -58254.082 -58600.116 -58600.116 334.6716 334.6716 45824.401 45824.401 -1469.4877 -1469.4877 Loop time of 128.442 on 1 procs for 1000 steps with 8000 atoms Performance: 0.673 ns/day, 35.678 hours/ns, 7.786 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.02 | 128.02 | 128.02 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081909 | 0.081909 | 0.081909 | 0.0 | 0.06 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.31023 | 0.31023 | 0.31023 | 0.0 | 0.24 Other | | 0.03495 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51927e+06 ave 1.51927e+06 max 1.51927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519268 Ave neighs/atom = 189.90850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43450354379, Press = -1.17726740616748 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58254.082 -58254.082 -58600.116 -58600.116 334.6716 334.6716 45824.401 45824.401 -1469.4877 -1469.4877 44000 -58258.096 -58258.096 -58602.443 -58602.443 333.03908 333.03908 45790.226 45790.226 1705.2397 1705.2397 Loop time of 128.183 on 1 procs for 1000 steps with 8000 atoms Performance: 0.674 ns/day, 35.606 hours/ns, 7.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.76 | 127.76 | 127.76 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081112 | 0.081112 | 0.081112 | 0.0 | 0.06 Output | 8.03e-05 | 8.03e-05 | 8.03e-05 | 0.0 | 0.00 Modify | 0.30993 | 0.30993 | 0.30993 | 0.0 | 0.24 Other | | 0.03505 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51909e+06 ave 1.51909e+06 max 1.51909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519090 Ave neighs/atom = 189.88625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.424070077679, Press = 0.100990785148644 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58258.096 -58258.096 -58602.443 -58602.443 333.03908 333.03908 45790.226 45790.226 1705.2397 1705.2397 45000 -58263.617 -58263.617 -58604.157 -58604.157 329.35759 329.35759 45826.07 45826.07 -2093.0473 -2093.0473 Loop time of 127.743 on 1 procs for 1000 steps with 8000 atoms Performance: 0.676 ns/day, 35.484 hours/ns, 7.828 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.32 | 127.32 | 127.32 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081509 | 0.081509 | 0.081509 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.31065 | 0.31065 | 0.31065 | 0.0 | 0.24 Other | | 0.03512 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51935e+06 ave 1.51935e+06 max 1.51935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519350 Ave neighs/atom = 189.91875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410266932571, Press = -0.164395931793842 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58263.617 -58263.617 -58604.157 -58604.157 329.35759 329.35759 45826.07 45826.07 -2093.0473 -2093.0473 46000 -58252.284 -58252.284 -58594.378 -58594.378 330.85997 330.85997 45782.496 45782.496 3026.476 3026.476 Loop time of 128.116 on 1 procs for 1000 steps with 8000 atoms Performance: 0.674 ns/day, 35.588 hours/ns, 7.805 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.69 | 127.69 | 127.69 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082498 | 0.082498 | 0.082498 | 0.0 | 0.06 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.31236 | 0.31236 | 0.31236 | 0.0 | 0.24 Other | | 0.03528 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51926e+06 ave 1.51926e+06 max 1.51926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519260 Ave neighs/atom = 189.90750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.367622372522, Press = -1.88007322547666 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58252.284 -58252.284 -58594.378 -58594.378 330.85997 330.85997 45782.496 45782.496 3026.476 3026.476 47000 -58259.388 -58259.388 -58602.205 -58602.205 331.55964 331.55964 45817.029 45817.029 -999.98881 -999.98881 Loop time of 127.802 on 1 procs for 1000 steps with 8000 atoms Performance: 0.676 ns/day, 35.501 hours/ns, 7.825 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.38 | 127.38 | 127.38 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08145 | 0.08145 | 0.08145 | 0.0 | 0.06 Output | 5.42e-05 | 5.42e-05 | 5.42e-05 | 0.0 | 0.00 Modify | 0.30965 | 0.30965 | 0.30965 | 0.0 | 0.24 Other | | 0.03481 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51920e+06 ave 1.5192e+06 max 1.5192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519196 Ave neighs/atom = 189.89950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339933904781, Press = 2.29201680134252 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58259.388 -58259.388 -58602.205 -58602.205 331.55964 331.55964 45817.029 45817.029 -999.98881 -999.98881 48000 -58253.43 -58253.43 -58594.367 -58594.367 329.74217 329.74217 45819.713 45819.713 -588.49713 -588.49713 Loop time of 128.055 on 1 procs for 1000 steps with 8000 atoms Performance: 0.675 ns/day, 35.571 hours/ns, 7.809 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.63 | 127.63 | 127.63 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082266 | 0.082266 | 0.082266 | 0.0 | 0.06 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.31132 | 0.31132 | 0.31132 | 0.0 | 0.24 Other | | 0.03513 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51923e+06 ave 1.51923e+06 max 1.51923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519228 Ave neighs/atom = 189.90350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.332134997436, Press = -1.73738350065494 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58253.43 -58253.43 -58594.367 -58594.367 329.74217 329.74217 45819.713 45819.713 -588.49713 -588.49713 49000 -58246.173 -58246.173 -58594.409 -58594.409 336.80092 336.80092 45803.414 45803.414 1160.2134 1160.2134 Loop time of 128.909 on 1 procs for 1000 steps with 8000 atoms Performance: 0.670 ns/day, 35.808 hours/ns, 7.757 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.48 | 128.48 | 128.48 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082216 | 0.082216 | 0.082216 | 0.0 | 0.06 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.31198 | 0.31198 | 0.31198 | 0.0 | 0.24 Other | | 0.03525 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51918e+06 ave 1.51918e+06 max 1.51918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519182 Ave neighs/atom = 189.89775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339680658105, Press = 0.397610993707464 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58246.173 -58246.173 -58594.409 -58594.409 336.80092 336.80092 45803.414 45803.414 1160.2134 1160.2134 50000 -58256.58 -58256.58 -58596.968 -58596.968 329.21078 329.21078 45825.132 45825.132 -1339.0307 -1339.0307 Loop time of 128.388 on 1 procs for 1000 steps with 8000 atoms Performance: 0.673 ns/day, 35.663 hours/ns, 7.789 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.96 | 127.96 | 127.96 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08218 | 0.08218 | 0.08218 | 0.0 | 0.06 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.31221 | 0.31221 | 0.31221 | 0.0 | 0.24 Other | | 0.03505 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51915e+06 ave 1.51915e+06 max 1.51915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519146 Ave neighs/atom = 189.89325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.365775277643, Press = -0.735199635664143 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58256.58 -58256.58 -58596.968 -58596.968 329.21078 329.21078 45825.132 45825.132 -1339.0307 -1339.0307 51000 -58254.797 -58254.797 -58595.672 -58595.672 329.6818 329.6818 45786.381 45786.381 2483.988 2483.988 Loop time of 127.855 on 1 procs for 1000 steps with 8000 atoms Performance: 0.676 ns/day, 35.515 hours/ns, 7.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.42 | 127.42 | 127.42 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081574 | 0.081574 | 0.081574 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.31343 | 0.31343 | 0.31343 | 0.0 | 0.25 Other | | 0.0376 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51905e+06 ave 1.51905e+06 max 1.51905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519050 Ave neighs/atom = 189.88125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.386478474943, Press = -0.663647848101051 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58254.797 -58254.797 -58595.672 -58595.672 329.6818 329.6818 45786.381 45786.381 2483.988 2483.988 52000 -58251.817 -58251.817 -58593.22 -58593.22 330.19199 330.19199 45838.556 45838.556 -2260.3451 -2260.3451 Loop time of 127.985 on 1 procs for 1000 steps with 8000 atoms Performance: 0.675 ns/day, 35.552 hours/ns, 7.813 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.56 | 127.56 | 127.56 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081575 | 0.081575 | 0.081575 | 0.0 | 0.06 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.31257 | 0.31257 | 0.31257 | 0.0 | 0.24 Other | | 0.03547 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519118 Ave neighs/atom = 189.88975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.367112502715, Press = 0.896458962865622 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58251.817 -58251.817 -58593.22 -58593.22 330.19199 330.19199 45838.556 45838.556 -2260.3451 -2260.3451 53000 -58258.369 -58258.369 -58603.216 -58603.216 333.52309 333.52309 45793.602 45793.602 1330.6947 1330.6947 Loop time of 128.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.675 ns/day, 35.572 hours/ns, 7.809 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.63 | 127.63 | 127.63 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081698 | 0.081698 | 0.081698 | 0.0 | 0.06 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.3124 | 0.3124 | 0.3124 | 0.0 | 0.24 Other | | 0.03533 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51906e+06 ave 1.51906e+06 max 1.51906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519058 Ave neighs/atom = 189.88225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.33183850943, Press = -2.56872941869409 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58258.369 -58258.369 -58603.216 -58603.216 333.52309 333.52309 45793.602 45793.602 1330.6947 1330.6947 54000 -58258.76 -58258.76 -58599.962 -58599.962 329.99743 329.99743 45802.743 45802.743 508.40414 508.40414 Loop time of 128.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.672 ns/day, 35.689 hours/ns, 7.783 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.05 | 128.05 | 128.05 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081565 | 0.081565 | 0.081565 | 0.0 | 0.06 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.31017 | 0.31017 | 0.31017 | 0.0 | 0.24 Other | | 0.0351 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51931e+06 ave 1.51931e+06 max 1.51931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519310 Ave neighs/atom = 189.91375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.315036039827, Press = 0.592012484084593 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58258.76 -58258.76 -58599.962 -58599.962 329.99743 329.99743 45802.743 45802.743 508.40414 508.40414 55000 -58250.294 -58250.294 -58598.272 -58598.272 336.55076 336.55076 45820.497 45820.497 -892.49585 -892.49585 Loop time of 127.223 on 1 procs for 1000 steps with 8000 atoms Performance: 0.679 ns/day, 35.340 hours/ns, 7.860 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.8 | 126.8 | 126.8 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081675 | 0.081675 | 0.081675 | 0.0 | 0.06 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.30963 | 0.30963 | 0.30963 | 0.0 | 0.24 Other | | 0.0349 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51917e+06 ave 1.51917e+06 max 1.51917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519174 Ave neighs/atom = 189.89675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.309002266427, Press = -0.724004791723971 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58250.294 -58250.294 -58598.272 -58598.272 336.55076 336.55076 45820.497 45820.497 -892.49585 -892.49585 56000 -58253.828 -58253.828 -58599.693 -58599.693 334.50774 334.50774 45800.466 45800.466 883.82601 883.82601 Loop time of 128.156 on 1 procs for 1000 steps with 8000 atoms Performance: 0.674 ns/day, 35.599 hours/ns, 7.803 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.73 | 127.73 | 127.73 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081923 | 0.081923 | 0.081923 | 0.0 | 0.06 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.31123 | 0.31123 | 0.31123 | 0.0 | 0.24 Other | | 0.03516 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51913e+06 ave 1.51913e+06 max 1.51913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519130 Ave neighs/atom = 189.89125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.314865848099, Press = -0.262443456507184 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58253.828 -58253.828 -58599.693 -58599.693 334.50774 334.50774 45800.466 45800.466 883.82601 883.82601 57000 -58254.483 -58254.483 -58600.505 -58600.505 334.66024 334.66024 45827.731 45827.731 -1810.1734 -1810.1734 Loop time of 127.164 on 1 procs for 1000 steps with 8000 atoms Performance: 0.679 ns/day, 35.323 hours/ns, 7.864 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.74 | 126.74 | 126.74 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08165 | 0.08165 | 0.08165 | 0.0 | 0.06 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.30989 | 0.30989 | 0.30989 | 0.0 | 0.24 Other | | 0.03522 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51918e+06 ave 1.51918e+06 max 1.51918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519184 Ave neighs/atom = 189.89800 Neighbor list builds = 0 Dangerous builds = 0 45810.3549213281 LAMMPS calculation completed