LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.08347 6.08347 6.08347 Created orthogonal box = (0 0 0) to (60.8347 60.8347 60.8347) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00112581 secs Initial system volume: 225140.684924316 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 = 17.4319 ghost atom cutoff = 17.4319 binsize = 8.71595, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.4319 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) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6686.8958 -6686.8958 -6838.4284 -6838.4284 293.15 293.15 225140.68 225140.68 718.90495 718.90495 1000 -6517.8505 -6517.8505 -6670.2752 -6670.2752 294.87602 294.87602 230545.56 230545.56 -250.18865 -250.18865 Loop time of 69.986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.441 hours/ns, 14.289 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.843 | 68.843 | 68.843 | 0.0 | 98.37 Neigh | 0.60033 | 0.60033 | 0.60033 | 0.0 | 0.86 Comm | 0.098432 | 0.098432 | 0.098432 | 0.0 | 0.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34794 | 0.34794 | 0.34794 | 0.0 | 0.50 Other | | 0.09627 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51309e+06 ave 1.51309e+06 max 1.51309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513090 Ave neighs/atom = 378.272 Neighbor list builds = 6 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6517.8505 -6517.8505 -6670.2752 -6670.2752 294.87602 294.87602 230545.56 230545.56 -250.18865 -250.18865 2000 -6524.7208 -6524.7208 -6681.0731 -6681.0731 302.47419 302.47419 229730.06 229730.06 35.68331 35.68331 Loop time of 71.4157 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.838 hours/ns, 14.003 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.466 | 70.466 | 70.466 | 0.0 | 98.67 Neigh | 0.50465 | 0.50465 | 0.50465 | 0.0 | 0.71 Comm | 0.11591 | 0.11591 | 0.11591 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27417 | 0.27417 | 0.27417 | 0.0 | 0.38 Other | | 0.0551 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51074e+06 ave 1.51074e+06 max 1.51074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510736 Ave neeighs/atom = 377.182 Neighbor list builds = 7 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6480.5553 -6480.5553 -6658.2784 -6658.2784 343.81735 343.81735 230861.73 230861.73 -162.01517 -162.01517 3000 -6489.2674 -6489.2674 -6664.6066 -6664.6066 339.20552 339.20552 230500.93 230500.93 -45.916363 -45.916363 Loop time of 71.8586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.961 hours/ns, 13.916 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.942 | 70.942 | 70.942 | 0.0 | 98.72 Neigh | 0.36142 | 0.36142 | 0.36142 | 0.0 | 0.50 Comm | 0.16964 | 0.16964 | 0.16964 | 0.0 | 0.24 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.33967 | 0.33967 | 0.33967 | 0.0 | 0.47 Other | | 0.04587 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50883e+06 ave 1.50883e+06 max 1.50883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508830 Ave neighs/atom = 377.207 Neighbor list builds = 6 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6489.2674 -6489.2674 -6664.6066 -6664.6066 339.20552 339.20552 230500.93 230500.93 -45.916363 -45.916363 4000 -6497.5196 -6497.5196 -6664.8424 -6664.8424 323.69716 323.69716 230040.42 230040.42 125.72955 125.72955 Loop time of 94.3486 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.208 hours/ns, 10.599 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 | 92.798 | 92.798 | 92.798 | 0.0 | 98.36 Neigh | 0.83225 | 0.83225 | 0.83225 | 0.0 | 0.88 Comm | 0.22085 | 0.22085 | 0.22085 | 0.0 | 0.23 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.42084 | 0.42084 | 0.42084 | 0.0 | 0.45 Other | | 0.07672 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50819e+06 ave 1.50819e+06 max 1.50819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508190 Ave neighs/atom = 377.048 Neighbor list builds = 6 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6497.5196 -6497.5196 -6664.8424 -6664.8424 323.69716 323.69716 230040.42 230040.42 125.72955 125.72955 5000 -6480.9363 -6480.9363 -6656.4461 -6656.4461 339.53565 339.53565 230581.52 230581.52 1.0046553 1.0046553 Loop time of 97.0472 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.95/ns, 9.583 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 | 102.96 | 102.96 | 102.96 | 0.0 | 98.67 Neigh | 0.48666 | 0.48666 | 0.48666 | 0.0 | 0.47 Comm | 0.25315 | 0.25315 | 0.25315 | 0.0 | 0.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.60459 | 0.60459 | 0.60459 | 0.0 | 0.58 Other | | 0.04743 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50979e+06 ave 1.50979e+06 max 1.50979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509790 Ave neighs/atom = 377.447 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 280.804481082746, Press = -104.44547118837 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6546.8247 -6546.8247 -6689.8888 -6689.8888 276.76714 276.76714 229305.82 229305.82 100.23471 100.23471 6000 -6558.5103 -6558.5103 -6694.4752 -6694.4752 263.0333 263.0333 229776.23 229776.23 -222.91983 -222.91983 Loop time of 90.1379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.038 hours/ns, 11.094 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.888 | 88.888 | 88.888 | 0.0 | 98.61 Neigh | 0.56932 | 0.56932 | 0.56932 | 0.0 | 0.63 Comm | 0.16819 | 0.16819 | 0.16819 | 0.0 | 0.19 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.45697 | 0.45697 | 0.45697 | 0.0 | 0.51 Other | | 0.05509 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51166e+06 ave 1.51166e+06 max 1.51166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511662 Ave neighs/atom = 377.916 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.111412943677, Press = 2.33534720079382 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6558.5103 -6558.5103 -6694.4752 -6694.4752 263.0333 263.0333 229776.23 229776.23 -222.91983 -222.91983 7000 -6544.9427 -6544.9427 -6692.5024 -6692.5024 285.46426 285.46426 229064.58 229064.58 206.75161 206.75161 Loop time of 104.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.907 hours/ns, 9.609 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.78 | 102.78 | 102.78 | 0.0 | 98.76 Neigh | 0.52462 | 0.52462 | 0.52462 | 0.0 | 0.50 Comm | 0.22991 | 0.22991 | 0.22991 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45269 | 0.45269 | 0.45269 | 0.0 | 0.44 Other | | 0.08248 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51144e+06 ave 1.51144e+06 max 1.51144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511438 Ave neighs/atom = 377.86 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.206737785602, Press = 0.232942688858635 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6544.9427 -6544.9427 -6692.5024 -6692.5024 285.46426 285.46426 229064.58 229064.58 206.75161 206.75161 8000 -6554.3566 -6554.3566 -6694.9954 -6694.9954 272.07524 272.07524 229600.43 229600.43 -125.75079 -125.75079 Loop time of 92.1993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.937 ns/day, 25.611 hours/ns, 10.846 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.977 | 90.977 | 90.977 | 0.0 | 98.67 Neigh | 0.51713 | 0.51713 | 0.51713 | 0.0 | 0.56 Comm | 0.18019 | 0.18019 | 0.18019 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.44266 | 0.44266 | 0.44266 | 0.0 | 0.48 Other | | 0.082 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51298e+06 ave 1.51298e+06 max 1.51298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512976 Ave neighs/atom = 378.244 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.338487039528, Press = -1.68666681766131 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6554.3566 -6554.3566 -6694.9954 -6694.9954 272.07524 272.07524 229600.43 229600.43 -125.75079 -125.75079 9000 -6546.5439 -6546.5439 -6689.7023 -6689.7023 276.9495 276.9495 229476.21 229476.21 11.407486 11.407486 Loop time of 95.6254 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.563 hours/ns, 10.457 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.606 | 94.606 | 94.606 | 0.0 | 98.93 Neigh | 0.42113 | 0.42113 | 0.42113 | 0.0 | 0.44 Comm | 0.17415 | 0.17415 | 0.17415 | 0.0 | 0.18 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.38197 | 0.38197 | 0.38197 | 0.0 | 0.40 Other | | 0.04194 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51179e+06 ave 1.51179e+06 max 1.51179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511790 Ave neighs/atom = 377.947 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.575585917423, Press = 0.531261578479066 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6546.5439 -6546.5439 -6689.7023 -6689.7023 276.9495 276.9495 229476.21 229476.21 11.407486 11.407486 10000 -6552.5635 -6552.5635 -6693.3736 -6693.3736 272.40672 272.40672 229208.31 229208.31 89.649688 89.649688 Loop time of 88.0142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.448 hours/ns, 11.362 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.137 | 87.137 | 87.137 | 0.0 | 99.00 Neigh | 0.37026 | 0.37026 | 0.37026 | 0.0 | 0.42 Comm | 0.1339 | 0.1339 | 0.1339 | 0.0 | 0.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.34354 | 0.34354 | 0.34354 | 0.0 | 0.39 Other | | 0.02907 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51038e+06 ave 1.51038e+06 max 1.51038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510380 Ave neighs/atom = 377.595 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.575524066205, Press = -0.756524949946992 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6552.5635 -6552.5635 -6693.3736 -6693.3736 272.40672 272.40672 229208.31 229208.31 89.649688 89.649688 11000 -6548.3434 -6548.3434 -6693.3797 -6693.3797 280.5825 280.5825 229511.77 229511.77 -34.094202 -34.094202 Loop time of 88.8781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.688 hours/ns, 11.251 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.732 | 87.732 | 87.732 | 0.0 | 98.71 Neigh | 0.51668 | 0.51668 | 0.51668 | 0.0 | 0.58 Comm | 0.13633 | 0.13633 | 0.13633 | 0.0 | 0.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.38382 | 0.38382 | 0.38382 | 0.0 | 0.43 Other | | 0.1095 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51196e+06 ave 1.51196e+06 max 1.51196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511964 Ave neighs/atom = 377.991 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.497399025841, Press = -0.189111682110184 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6548.3434 -6548.3434 -6693.3797 -6693.3797 280.5825 280.5825 229511.77 229511.77 -34.094202 -34.094202 12000 -6547.4777 -6547.4777 -6689.795 -6689.795 275.32246 275.32246 229489.48 229489.48 -1.7791188 -1.7791188 Loop time of 75.7648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.046 hours/ns, 13.199 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.884 | 74.884 | 74.884 | 0.0 | 98.84 Neigh | 0.41362 | 0.30261 | 0.30261 | 0.0 | 0.35 Comm | 0.12427 | 0.12427 | 0.12427 | 0.0 | 0.14 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.39246 | 0.39246 | 0.39246 | 0.0 | 0.45 Other | | 0.06042 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51226e+06 ave 1.51226e+06 max 1.51226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512260 Ave neighs/atom = 378.065 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.562790672326, Press = 0.123649483208148 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6569.7951 -6569.7951 -6701.0279 -6701.0279 253.87865 253.87865 229141.16 229141.16 -10.503471 -10.503471 13000 -6574.2791 -6574.2791 -6704.2548 -6704.2548 251.44689 251.44689 229108.12 229108.12 -30.236675 -30.236675 Loop time of 80.1846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.274 hours/ns, 12.471 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.288 | 79.288 | 79.288 | 0.0 | 98.88 Neigh | 0.27141 | 0.27141 | 0.27141 | 0.0 | 0.34 Comm | 0.13382 | 0.13382 | 0.13382 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44435 | 0.44435 | 0.44435 | 0.0 | 0.55 Other | | 0.04739 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51281e+06 ave 1.51281e+06 max 1.51281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512808 Ave neighs/atom = 378.202 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.432868619456, Press = 0.220016426650612 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6574.2791 -6574.2791 -6704.2548 -6704.2548 251.44689 251.44689 229108.12 229108.12 -30.236675 -30.236675 14000 -6574.3607 -6574.3607 -6703.9929 -6703.9929 250.78225 250.78225 229005.45 229005.45 20.229208 20.229208 Loop time of 83.2974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.138 hours/ns, 12.005 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.247 | 82.247 | 82.247 | 0.0 | 98.74 Neigh | 0.49919 | 0.49919 | 0.49919 | 0.0 | 0.60 Comm | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31932 | 0.31932 | 0.31932 | 0.0 | 0.38 Other | | 0.06504 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51245e+06 ave 1.51245e+06 max 1.51245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512448 Ave neighs/atom = 378.112 Neighbor list builds = 5 D= 6 Dangerous builds = 0 flag: Temp = 293.69738933516, Press = -1.09995305287701 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6533.4793 -6533.4793 -6682.3199 -6682.3199 287.94217 287.94217 229534.59 229534.59 84.293894 84.293894 15000 -6531.9033 -6531.9033 -6679.6851 -6679.6851 285.89397 285.89397 229862.72 229862.72 -56.982301 -56.982301 Loop time of 78.3046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.751 hours/ns, 12.771 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.189 | 77.189 | 77.189 | 0.0 | 98.58 Neigh | 0.37504 | 0.37504 | 0.37504 | 0.0 | 0.48 Comm | 0.18204 | 0.18204 | 0.18204 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.51126 | 0.51126 | 0.51126 | 0.0 | 0.65 Other | | 0.04741 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51234e+06 ave 1.51234e+06 max 1.51234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512344 Ave neighs/atom = 378.086 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.541101798493, Press = 0.199003460073527 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6531.9033 -6531.9033 -6679.6851 -6679.6851 285.89397 285.89397 229862.72 229862.72 -56.982301 -56.982301 16000 -6527.5794 -6527.5794 -6682.521 -6682.521 299.74502 299.74502 229632.84 229632.84 71.597508 71.597508 Loop time of 78.4616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.795 hours/ns, 12.745 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.426 | 77.426 | 77.426 | 0.0 | 98.68 Neigh | 0.48056 | 0.48056 | 0.48056 | 0.0 | 0.61 Comm | 0.16466 | 0.16466 | 0.16466 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30962 | 0.30962 | 0.30962 | 0.0 | 0.39 Other | | 0.08049 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50999e+06 ave 1.50999e+06 max 1.50999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509994 Ave neighs/atom = 377.498 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.574012850948, Press = -1.01144636703414 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6527.5794 -6527.5794 -6682.521 -6682.521 299.74502 299.74502 229632.84 229632.84 71.597508 71.597508 17000 -6530.5403 -6530.5403 -6681.5394 -6681.5394 292.11801 292.11801 229764.51 229764.51 -3.035571 -3.035571 Loop time of 86.2645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.962 hours/ns, 11.592 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.141 | 85.141 | 85.141 | 0.0 | 98.70 Neigh | 0.45784 | 0.45784 | 0.45784 | 0.0 | 0.53 Comm | 0.17278 | 0.17278 | 0.17278 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.43659 | 0.43659 | 0.43659 | 0.0 | 0.51 Other | | 0.05665 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51257e+06 ave 1.51257e+06 max 1.51257e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512568 Ave neighs/atom = 378.142 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.551200436822, Press = 0.72118357792927 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6530.5403 -6530.5403 -6681.5394 -6681.5394 292.11801 292.11801 229764.51 229764.51 -3.035571 -3.035571 18000 -6534.1857 -6534.1857 -6683.2013 -6683.2013 288.28064 288.28064 229781.95 229781.95 -39.578761 -39.578761 Loop time of 58.0489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.488 ns/day, 16.125 hours/ns, 17.227 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 | 57.302 | 57.302 | 57.302 | 0.0 | 98.71 Neigh | 0.33647 | 0.33647 | 0.33647 | 0.0 | 0.58 Comm | 0.098517 | 0.098517 | 0.098517 | 0.0 | 0.17 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.28281 | 0.28281 | 0.28281 | 0.0 | 0.49 Other | | 0.02905 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50861e+06 ave 1.50861e+06 max 1.50861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508608 Ave neighs/atom = 377.152 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.450412778419, Press = -1.66545491409222 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6534.1857 -6534.1857 -6683.2013 -6683.2013 288.28064 288.28064 229781.95 229781.95 -39.578761 -39.578761 19000 -6526.4982 -6526.4982 -6679.5039 -6679.5039 295.99986 295.99986 229752.29 229752.29 39.340992 39.340992 Loop time of 63.3765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.605 hours/ns, 15.779 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.572 | 62.572 | 62.572 | 0.0 | 98.73 Neigh | 0.32903 | 0.32903 | 0.32903 | 0.0 | 0.52 Comm | 0.11054 | 0.11054 | 0.11054 | 0.0 | 0.17 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.30306 | 0.30306 | 0.30306 | 0.0 | 0.48 Other | | 0.06225 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51238e+06 ave 1.51238e+06 max 1.51238e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512378 Ave neighs/atom = 378.094 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.458582664308, Press = 0.388346988088395 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6526.4982 -6526.4982 -6679.5039 -6679.5039 295.99986 295.99986 229752.29 229752.29 39.340992 39.340992 20000 -6524.5239 -6524.5239 -6679.0453 -6679.0453 298.93205 298.93205 230052.98 230052.98 -103.8381 -103.8381 Loop time of 56.9782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.827 hours/ns, 17.551 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.302 | 56.302 | 56.302 | 0.0 | 98.81 Neigh | 0.2984 | 0.2984 | 0.2984 | 0.0 | 0.52 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24656 | 0.24656 | 0.24656 | 0.0 | 0.43 Other | | 0.02966 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50941e+06 ave 1.50941e+06 max 1.50941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509410 Ave neighs/atom = 377.353 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.506050666832, Press = -0.772193804411378 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6524.5239 -6524.5239 -6679.0453 -6679.0453 298.93205 298.93205 230052.98 230052.98 -103.8381 -103.8381 21000 -6526.2262 -6526.2262 -6680.013 -6680.013 297.511 297.511 229632.57 229632.57 95.536854 95.536854 Loop time of 58.0943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.487 ns/day, 16.137 hours/ns, 17.213 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.348 | 57.348 | 57.348 | 0.0 | 98.72 Neigh | 0.34725 | 0.34725 | 0.34725 | 0.0 | 0.60 Comm | 0.096388 | 0.096388 | 0.096388 | 0.0 | 0.17 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.27275 | 0.27275 | 0.27275 | 0.0 | 0.47 Other | | 0.02976 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51037e+06 ave 1.51037e+06 max 1.51037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510370 Ave neighs/atom = 377.592 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.422231224351, Press = 0.195947830964508 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temptal Volume v_V_metal Press v_P_metal 21000 -6571.7234 -6571.7234 -6702.295 -6702.295 252.59975 252.59975 229360.32 229360.32 -133.36767 -133.36767 22000 -6573.9416 -6573.9416 -6705.7194 -6705.7194 254.93304 254.93304 229074.64 229074.64 -29.903883 -29.903883 Loop time of 57.1421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.873 hours/ns, 17.500 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.399 | 56.399 | 56.399 | 0.0 | 98.70 Neigh | 0.29804 | 0.29804 | 0.29804 | 0.0 | 0.52 Comm | 0.14015 | 0.14015 | 0.14015 | 0.0 | 0.25 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.27567 | 0.27567 | 0.27567 | 0.0 | 0.48 Other | | 0.02899 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51307e+06 ave 1.51307e+06 max 1.51307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513066 Ave neighs/atom = 378.267 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.568952989799, Press = 0.744948488272551 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6573.9416 -6573.9416 -6705.7194 -6705.7194 254.93304 254.93304 229074.64 229074.64 -29.903883 -29.903883 23000 -6567.5829 -6567.5829 -6701.0983 -6701.0983 258.29462 258.29462 228360.2 228360.2 387.72956 387.72956 Loop time of 64.9093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.331 ns/day, 18.030 hours/ns, 15.406 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.065 | 64.065 | 64.065 | 0.0 | 98.70 Neigh | 0.40922 | 0.40922 | 0.40922 | 0.0 | 0.63 Comm | 0.097516 | 0.097516 | 0.097516 | 0.0 | 0.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.30846 | 0.30846 | 0.30846 | 0.0 | 0.48 Other | | 0.02941 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5108e+06 ave 1.5108e+06 max 1.5108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510798 Ave neighs/atom = 377.7 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.636267464967, Press = 0.210774804198992 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6567.5829 -6567.5829 -6701.0983 -6701.0983 258.29462 258.29462 228360.2 228360.2 387.72956 387.72956 24000 -6572.6509 -6572.6509 -6705.0219 -6705.0219 256.08077 256.08077 229048.63 229048.63 -1.784012 -1.784012 Loop time of 83.9468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.319 hours/ns, 11.912 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.822 | 82.822 | 82.822 | 0.0 | 98.66 Neigh | 0.56704 | 0.56704 | 0.56704 | 0.0 | 0.68 Comm | 0.17089 | 0.17089 | 0.17089 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.35818 | 0.35818 | 0.35818 | 0.0 | 0.43 Other | | 0.02896 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51114e+06 ave 1.51114e+06 max 1.51114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511140 Ave neighs/atom = 377.785 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.567833987057, Press = -0.401882946786508 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6572.6509 -6572.6509 -6705.0219 -6705.0219 256.08077 256.08077 229048.63 229048.63 -1.784012 -1.784012 25000 -6571.0916 -6571.0916 -6702.5354 -6702.5354 254.2869 254.2869 229469.35 229469.35 -184.22496 -184.22496 Loop time of 82.7011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.973 hours/ns, 12.092 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.722 | 81.722 | 81.722 | 0.0 | 98.82 Neigh | 0.38035 | 0.38035 | 0.38035 | 0.0 | 0.46 Comm | 0.19186 | 0.19186 | 0.19186 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.37717 | 0.37717 | 0.37717 | 0.0 | 0.46 Other | | 0.03001 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51292e+06 ave 1.51292e+06 max 1.51292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512920 Ave neighs/atom = 378.23 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.663122072936, Press = 0.00595777044415054 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6571.0916 -6571.0916 -6702.5354 -6702.5354 254.2869 254.2869 229469.35 229469.35 -184.22496 -184.22496 26000 -6572.1209 -6572.1209 -6702.9407 -6702.9407 253.07979 253.07979 229001.87 229001.87 39.128119 39.128119 Loop time of 56.0362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.566 hours/ns, 17.846 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.322 | 55.322 | 55.322 | 0.0 | 98.72 Neigh | 0.31965 | 0.31965 | 0.31965 | 0.0 | 0.57 Comm | 0.111 | 0.111 | 0.111 | 0.0 | 0.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25397 | 0.25397 | 0.25397 | 0.0 | 0.45 Other | | 0.02981 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51288e+06 ave 1.51288e+06 max 1.51288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512878 Ave neighs/atom = 378.219 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.631606265807, Press = 0.359840018805056 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6572.1209 -6572.1209 -6702.9407 -6702.9407 253.07979 253.07979 229001.87 229001.87 39.128119 39.128119 27000 -6572.639 -6572.639 -6703.4589 -6703.4589 253.0799 253.0799 228797.52 228797.52 129.30384 129.30384 Loop time of 52.6062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.613 hours/ns, 19.009 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.934 | 51.934 | 51.934 | 0.0 | 98.72 Neigh | 0.28062 | 0.28062 | 0.28062 | 0.0 | 0.53 Comm | 0.097548 | 0.097548 | 0.097548 | 0.0 | 0.19 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.26454 | 0.26454 | 0.26454 | 0.0 | 0.50 Other | | 0.02962 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51139e+06 ave 1.51139e+06 max 1.51139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511390 Ave neighs/atom = 377.848 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.618127077469, Press = 0.0220054105141963 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6572.639 -6572.639 -6703.4589 -6703.4589 253.0799 253.0799 228797.52 228797.52 129.30384 129.30384 28000 -6571.957 -6571.957 -6701.5213 -6701.5213 250.65101 250.65101 229083.99 229083.99 -1.0936724 -1.0936724 Loop time of 53.7047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.609 ns/day, 14.918 hours/ns, 18.620 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.036 | 53.036 | 53.036 | 0.0 | 98.76 Neigh | 0.27477 | 0.27477 | 0.27477 | 0.0 | 0.51 Comm | 0.097726 | 0.097726 | 0.097726 | 0.0 | 0.18 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26592 | 0.26592 | 0.26592 | 0.0 | 0.50 Other | | 0.02976 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51106e+06 ave 1.51106e+06 max 1.51106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511062 Ave neighs/atom = 377.765 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.613148574207, Press = -0.258679536740437 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6571.957 -6571.957 -6701.5213 -6701.5213 250.65101 250.65101 229083.99 229083.99 -1.0936724 -1.0936724 29000 -6573.7369 -6573.7369 -6703.8635 -6703.8635 251.73887 251.73887 229670.6 229670.6 -302.27371 -302.27371 Loop time of 48.8827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.767 ns/day, 13.579 hours/ns, 20.457 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 | 48.297 | 48.297 | 48.297 | 0.0 | 98.80 Neigh | 0.22726 | 0.22726 | 0.22726 | 0.0 | 0.46 Comm | 0.094392 | 0.094392 | 0.094392 | 0.0 | 0.19 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.2356 | 0.2356 | 0.2356 | 0.0 | 0.48 Other | | 0.02855 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51468e+06 ave 1.51468e+06 max 1.51468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514682 Ave neighs/atom = 378.671 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.522630872665, Press = 0.0264499499725386 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6573.7369 -6573.7369 -6703.8635 -6703.8635 251.73887 251.73887 229670.6 229670.6 -302.27371 -302.27371 30000 -6572.5261 -6572.5261 -6703.171 -6703.171 252.7414 252.7414 229117.61 229117.61 -27.393009 -27.393009 Loop time of 49.3518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.709 hours/ns, 20.263 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 | 48.746 | 48.746 | 48.746 | 0.0 | 98.77 Neigh | 0.24431 | 0.24431 | 0.24431 | 0.0 | 0.50 Comm | 0.096198 | 0.096198 | 0.096198 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23589 | 0.23589 | 0.23589 | 0.0 | 0.48 Other | | 0.02918 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51429e+06 ave 1.51429e+06 max 1.51429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514292 Ave neighs/atom = 378.573 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.508129818234, Press = 0.497976440060293 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6572.5261 -6572.5261 -6703.171 -6703.171 252.7414 252.7414 229117.61 229117.61 -27.393009 -27.393009 31000 -6578.6315 -6578.6315 -6707.0912 -6707.0912 248.51389 248.51389 228754.76 228754.76 103.91081 103.91081 Loop time of 49.7693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.736 ns/day, 13.825 hours/ns, 20.093 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 | 49.155 | 49.155 | 49.155 | 0.0 | 98.77 Neigh | 0.2514 | 0.2514 | 0.2514 | 0.0 | 0.51 Comm | 0.096699 | 0.096699 | 0.096699 | 0.0 | 0.19 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23719 | 0.23719 | 0.23719 | 0.0 | 0.48 Other | | 0.02905 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51298e+06 ave 1.51298e+06 max 1.51298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512980 Ave neighs/atom = 378.245 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.489300042314, Press = 0.0706006218674388 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6578.6315 -6578.6315 -6707.0912 -6707.0912 248.51389 248.51389 228754.76 228754.76 103.91081 103.91081 32000 -6573.617 -6573.617 -6704.8349 -6704.8349 253.8499 253.8499 229088.78 229088.78 -17.301617 -17.301617 Loop time of 49.4644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.747 ns/day, 13.740 hours/ns, 20.217 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 | 48.854 | 48.854 | 48.854 | 0.0 | 98.77 Neigh | 0.24828 | 0.24828 | 0.24828 | 0.0 | 0.50 Comm | 0.096145 | 0.096145 | 0.096145 | 0.0 | 0.19 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23685 | 0.23685 | 0.23685 | 0.0 | 0.48 Other | | 0.02911 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5117e+06 ave 1.5117e+06 max 1.5117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511698 Ave neighs/atom = 377.925 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.423860890245, Press = 0.00969091048413296 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6573.617 -6573.617 -6704.8349 -6704.8349 253.8499 253.8499 229088.78 229088.78 -17.301617 -17.301617 33000 -6570.9849 -6570.9849 -6704.2167 -6704.2167 257.74601 257.74601 229105.47 229105.47 -15.12069 -15.12069 Loop time of 49.7002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.806 hours/ns, 20.121 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 | 49.063 | 49.063 | 49.063 | 0.0 | 98.72 Neigh | 0.27083 | 0.27083 | 0.27083 | 0.0 | 0.54 Comm | 0.098378 | 0.098378 | 0.098378 | 0.0 | 0.20 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.2382 | 0.2382 | 0.2382 | 0.0 | 0.48 Other | | 0.02924 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51222e+06 ave 1.51222e+06 max 1.51222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512222 Ave neighs/atom = 378.055 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.366018895215, Press = 0.121983129782897 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6570.9849 -6570.9849 -6704.2167 -6704.2167 257.74601 257.74601 229105.47 229105.47 -15.12069 -15.12069 34000 -6573.3171 -6573.3171 -6705.9547 -6705.9547 256.59633 256.59633 228935.86 228935.86 47.055162 47.055162 Loop time of 49.517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.745 ns/day, 13.755 hours/ns, 20.195 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 | 48.957 | 48.957 | 48.957 | 0.0 | 98.87 Neigh | 0.19738 | 0.19738 | 0.19738 | 0.0 | 0.40 Comm | 0.096078 | 0.096078 | 0.096078 | 0.0 | 0.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23713 | 0.23713 | 0.23713 | 0.0 | 0.48 Other | | 0.02932 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51237e+06 ave 1.51237e+06 max 1.51237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512372 Ave neighs/atom = 378.093 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.352789386389, Press = 0.0577512766988049 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6573.3171 -6573.3171 -6705.9547 -6705.9547 256.59633 256.59633 228935.86 228935.86 47.055162 47.055162 35000 -6573.1456 -6573.1456 -6702.8179 -6702.8179 250.85985 250.85985 229039.97 229039.97 10.521784 10.521784 Loop time of 49.3017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.695 hours/ns, 20.283 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 | 48.667 | 48.667 | 48.667 | 0.0 | 98.71 Neigh | 0.2744 | 0.2744 | 0.2744 | 0.0 | 0.56 Comm | 0.095172 | 0.095172 | 0.095172 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23681 | 0.23681 | 0.23681 | 0.0 | 0.48 Other | | 0.02874 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51156e+06 ave 1.51156e+06 max 1.51156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511558 Ave neighs/atom = 377.889 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.367790741982, Press = -0.0745260622147872 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6573.1456 -6573.1456 -6702.8179 -6702.8179 250.85985 250.85985 229039.97 229039.97 10.521784 10.521784 36000 -6570.9502 -6570.9502 -6702.5241 -6702.5241 254.5386 254.5386 229333.65 229333.65 -123.03123 -123.03123 Loop time of 49.5509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.744 ns/day, 13.764 hours/ns, 20.181 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 | 49.004 | 49.004 | 49.004 | 0.0 | 98.90 Neigh | 0.1863 | 0.1863 | 0.1863 | 0.0 | 0.38 Comm | 0.095823 | 0.095823 | 0.095823 | 0.0 | 0.19 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23558 | 0.23558 | 0.23558 | 0.0 | 0.48 Other | | 0.02941 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51313e+06 ave 1.51313e+06 max 1.51313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513132 Ave neighs/atom = 378.283 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.363719382494, Press = 0.111773223757955 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -6570.9502 -6570.9502 -6702.5241 -6702.5241 254.5386 254.5386 229333.65 229333.65 -123.03123 -123.03123 37000 -6573.1001 -6573.1001 -6702.0856 -6702.0856 249.53116 249.53116 229021.39 229021.39 32.847274 32.847274 Loop time of 49.3561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.710 hours/ns, 20.261 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 | 48.753 | 48.753 | 48.753 | 0.0 | 98.78 Neigh | 0.24237 | 0.24237 | 0.24237 | 0.0 | 0.49 Comm | 0.095948 | 0.095948 | 0.095948 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23548 | 0.23548 | 0.23548 | 0.0 | 0.48 Other | | 0.029 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51339e+06 ave 1.51339e+06 max 1.51339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513394 Ave neighs/atom = 378.349 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.360804940154, Press = 0.263559931503925 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -6573.1001 -6573.1001 -6702.0856 -6702.0856 249.53116 249.53116 229021.39 229021.39 32.847274 32.847274 38000 -6575.7079 -6575.7079 -6708.206 -6708.206 256.32663 256.32663 228509.04 228509.04 231.60863 231.60863 Loop time of 48.7576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.544 hours/ns, 20.510 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.094 | 48.094 | 48.094 | 0.0 | 98.64 Neigh | 0.30816 | 0.30816 | 0.30816 | 0.0 | 0.63 Comm | 0.095089 | 0.095089 | 0.095089 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23133 | 0.23133 | 0.23133 | 0.0 | 0.47 Other | | 0.02874 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51408e+06 ave 1.51408e+06 max 1.51408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514082 Ave neighs/atom = 378.521 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.39286875629, Press = 0.0461626993655843 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -6575.7079 -6575.7079 -6708.206 -6708.206 256.32663 256.32663 228509.04 228509.04 231.60863 231.60863 39000 -6569.4503 -6569.4503 -6702.0563 -6702.0563 256.5354 256.5354 229170.73 229170.73 -30.489935 -30.489935 Loop time of 48.182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.793 ns/day, 13.384 hours/ns, 20.755 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.64 | 47.64 | 47.64 | 0.0 | 98.87 Neigh | 0.19108 | 0.19108 | 0.19108 | 0.0 | 0.40 Comm | 0.093345 | 0.093345 | 0.093345 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22927 | 0.22927 | 0.22927 | 0.0 | 0.48 Other | | 0.02851 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51428e+06 ave 1.51428e+06 max 1.51428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514284 Ave neighs/atom = 378.571 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.349569591456, Press = -0.226531916833936 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -6569.4503 -6569.4503 -6702.0563 -6702.0563 256.5354 256.5354 229170.73 229170.73 -30.489935 -30.489935 40000 -6574.9114 -6574.9114 -6705.6913 -6705.6913 253.0026 253.0026 229259.1 229259.1 -122.55986 -122.55986 Loop time of 49.9253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.731 ns/day, 13.868 hours/ns, 20.030 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.314 | 49.314 | 49.314 | 0.0 | 98.78 Neigh | 0.24438 | 0.24438 | 0.24438 | 0.0 | 0.49 Comm | 0.096637 | 0.096637 | 0.096637 | 0.0 | 0.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.241 | 0.241 | 0.241 | 0.0 | 0.48 Other | | 0.02933 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51275e+06 ave 1.51275e+06 max 1.51275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512748 Ave neighs/atom = 378.187 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.35698532259, Press = 0.0577389821179146 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -6574.9114 -6574.9114 -6705.6913 -6705.6913 253.0026 253.0026 229259.1 229259.1 -122.55986 -122.55986 41000 -6570.8228 -6570.8228 -6703.7317 -6703.7317 257.12134 257.12134 229040.34 229040.34 16.495111 16.495111 Loop time of 51.454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.293 hours/ns, 19.435 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.829 | 50.829 | 50.829 | 0.0 | 98.78 Neigh | 0.24343 | 0.24343 | 0.24343 | 0.0 | 0.47 Comm | 0.10218 | 0.10218 | 0.10218 | 0.0 | 0.20 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.24942 | 0.24942 | 0.24942 | 0.0 | 0.48 Other | | 0.03026 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51214e+06 ave 1.51214e+06 max 1.51214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512136 Ave neighs/atom = 378.034 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.355347030605, Press = 0.123918790723593 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -6570.8228 -6570.8228 -6703.7317 -6703.7317 257.12134 257.12134 229040.34 229040.34 16.495111 16.495111 42000 -6570.6791 -6570.6791 -6701.2531 -6701.2531 252.60429 252.60429 229076.7 229076.7 17.527971 17.527971 Loop time of 51.5756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.675 ns/day, 14.327 hours/ns, 19.389 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.976 | 50.976 | 50.976 | 0.0 | 98.84 Neigh | 0.22498 | 0.22498 | 0.22498 | 0.0 | 0.44 Comm | 0.098861 | 0.098861 | 0.098861 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24595 | 0.24595 | 0.24595 | 0.0 | 0.48 Other | | 0.02963 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5127e+06 ave 1.5127e+06 max 1.5127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512696 Ave neighs/atom = 378.174 Neighbor list builds = 4 Dangerous builds = 0 229061.016037674 LAMMPS calculation completed