LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.84092 4.84092 4.84092 Created orthogonal box = (0 0 0) to (48.4092 48.4092 48.4092) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000470877 secs Initial system volume: 113444.292373223 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -4266.6318 -4266.6318 -4418.1643 -4418.1643 293.15 293.15 113444.29 113444.29 1426.7359 1426.7359 1000 -4093.8644 -4093.8644 -4247.1434 -4247.1434 296.52851 296.52851 116513.14 116513.14 1052.3597 1052.3597 Loop time of 62.2112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.389 ns/day, 17.281 hours/ns, 16.074 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.083 | 61.083 | 61.083 | 0.0 | 98.19 Neigh | 0.36366 | 0.36366 | 0.36366 | 0.0 | 0.58 Comm | 0.33984 | 0.33984 | 0.33984 | 0.0 | 0.55 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37666 | 0.37666 | 0.37666 | 0.0 | 0.61 Other | | 0.04847 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.99246e+06 ave 4.99246e+06 max 4.99246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4992460 Ave neighs/atom = 1248.12 Neighbor list builds = 1 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) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -4093.8644 -4093.8644 -4247.1434 -4247.1434 296.52851 296.52851 116513.14 116513.14 1052.3597 1052.3597 2000 -4114.3131 -4114.3131 -4263.9131 -4263.9131 289.41134 289.41134 116411.83 116411.83 205.88469 205.88469 Loop time of 58.4265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.230 hours/ns, 17.116 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.632 | 57.632 | 57.632 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28725 | 0.28725 | 0.28725 | 0.0 | 0.49 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.45894 | 0.45894 | 0.45894 | 0.0 | 0.79 Other | | 0.0485 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97283e+06 ave 4.97283e+06 max 4.97283e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4972828 Ave ghs/atom = 1245.17 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) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -4135.4547 -4135.4547 -4275.6681 -4275.6681 271.25226 271.25226 116238.42 116238.42 -41.728052 -41.728052 3000 -4123.7348 -4123.7348 -4265.5624 -4265.5624 274.37512 274.37512 116429.31 116429.31 -65.419182 -65.419182 Loop time of 58.1831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.485 ns/day, 16.162 hours/ns, 17.187 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.442 | 57.442 | 57.442 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3254 | 0.3254 | 0.3254 | 0.0 | 0.56 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.3474 | 0.3474 | 0.3474 | 0.0 | 0.60 Other | | 0.06861 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.98412e+06 ave 4.98412e+06 max 4.98412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4984118 Ave neighs/atom = 1246.03 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) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -4123.7348 -4123.7348 -4265.5624 -4265.5624 274.37512 274.37512 116429.31 116429.31 -65.419182 -65.419182 4000 -4134.075 -4134.075 -4273.4439 -4273.4439 269.61858 269.61858 116386.64 116386.64 -481.11408 -481.11408 Loop time of 59.2927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.457 ns/day, 16.470 hours/ns, 16.865 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.601 | 58.601 | 58.601 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33548 | 0.33548 | 0.33548 | 0.0 | 0.57 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.28736 | 0.28736 | 0.28736 | 0.0 | 0.48 Other | | 0.0684 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97657e+06 ave 4.97657e+06 max 4.97657e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4976568 Ave neighs/atom = 1244.14 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) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -4134.075 -4134.075 -4273.4439 -4273.4439 269.61858 269.61858 116386.64 116386.64 -481.11408 -481.11408 5000 -4124.9679 -4124.9679 -4266.2102 -4266.2102 273.24284 273.24284 116367.58 116367.58 148.26305 148.26305 Loop time of 55.1009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.306 hours/ns, 18.149 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.459 | 54.459 | 54.459 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31565 | 0.31565 | 0.31565 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29761 | 0.29761 | 0.29761 | 0.0 | 0.54 Other | | 0.02865 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97906e+06 ave 4.97906e+06 max 4.97906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4979056 Ave neighs/atom = 1244.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 276.376983124789, Press = -146.03644118845 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -4124.9679 -4124.9679 -4266.2102 -4266.2102 273.24284 273.24284 116367.58 116367.58 148.26305 148.26305 6000 -4131.6783 -4131.6783 -4270.5477 -4270.5477 268.65229 268.65229 116266.83 116266.83 200.30785 200.30785 Loop time of 56.1539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.539 ns/day, 15.598 hours/ns, 17.808 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.436 | 55.436 | 55.436 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3465 | 0.3465 | 0.3465 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30245 | 0.30245 | 0.30245 | 0.0 | 0.54 Other | | 0.06883 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97951e+06 ave 4.97951e+06 max 4.97951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4979510 Ave neighs/atom = 1244.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.898138599147, Press = -8.41612464069916 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -4131.6783 -4131.6783 -4270.5477 -4270.5477 268.65229 268.65229 116266.83 116266.83 200.30785 200.30785 7000 -4126.859 -4126.859 -4269.1414 -4269.1414 275.25487 275.25487 116142.85 116142.85 840.67362 840.67362 Loop time of 55.0558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.293 hours/ns, 18.163 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.403 | 54.403 | 54.403 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26451 | 0.26451 | 0.26451 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32006 | 0.32006 | 0.32006 | 0.0 | 0.58 Other | | 0.06857 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.98335e+06 ave 4.98335e+06 max 4.98335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4983354 Ave neighs/atom = 1245.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254746732618, Press = 1.0016593667645 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -4126.859 -4126.859 -4269.1414 -4269.1414 275.25487 275.25487 116142.85 116142.85 840.67362 840.67362 8000 -4126.108 -4126.108 -4271.4526 -4271.4526 281.17901 281.17901 116244.23 116244.23 293.55185 293.55185 Loop time of 54.6361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.177 hours/ns, 18.303 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.039 | 54.039 | 54.039 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21779 | 0.21779 | 0.21779 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35065 | 0.35065 | 0.35065 | 0.0 | 0.64 Other | | 0.02852 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.9874e+06 ave 4.9874e+06 max 4.9874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4987404 Ave neighs/atom = 1246.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.089191610819, Press = 3.72173428077653 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -4126.108 -4126.108 -4271.4526 -4271.4526 281.17901 281.17901 116244.23 116244.23 293.55185 293.55185 9000 -4123.3686 -4123.3686 -4267.0879 -4267.0879 278.03472 278.03472 116337.44 116337.44 223.09258 223.09258 Loop time of 54.6523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.181 hours/ns, 18.297 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.117 | 54.117 | 54.117 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18459 | 0.18459 | 0.18459 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30225 | 0.30225 | 0.30225 | 0.0 | 0.55 Other | | 0.04839 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.98421e+06 ave 4.98421e+06 max 4.98421e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4984206 Ave neighs/atom = 1246.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.520121851366, Press = 0.0253848077964212 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -4123.3686 -4123.3686 -4267.0879 -4267.0879 278.03472 278.03472 116337.44 116337.44 223.09258 223.09258 10000 -4130.345 -4130.345 -4270.6443 -4270.6443 271.41849 271.41849 116288.62 116288.62 107.91293 107.91293 Loop time of 54.2832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.079 hours/ns, 18.422 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.722 | 53.722 | 53.722 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33045 | 0.33045 | 0.33045 | 0.0 | 0.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20244 | 0.20244 | 0.20244 | 0.0 | 0.37 Other | | 0.0285 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.98058e+06 ave 4.98058e+06 max 4.98058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4980580 Ave neighs/atom = 1245.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432931173084, Press = -0.463291856157853 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -4130.345 -4130.345 -4270.6443 -4270.6443 271.41849 271.41849 116288.62 116288.62 107.91293 107.91293 11000 -4123.1436 -4123.1436 -4268.8 -4268.8 281.78229 281.78229 116496.39 116496.39 -537.99642 -537.99642 Loop time of 54.3106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.086 hours/ns, 18.413 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.767 | 53.767 | 53.767 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25497 | 0.25497 | 0.25497 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26074 | 0.26074 | 0.26074 | 0.0 | 0.48 Other | | 0.02831 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.98226e+06 ave 4.98226e+06 max 4.98226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4982256 Ave neighs/atom = 1245.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.565704522345, Press = -0.799833253963782 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -4123.1436 -4123.1436 -4268.8 -4268.8 281.78229 281.78229 116496.39 116496.39 -537.99642 -537.99642 12000 -4128.0682 -4128.0682 -4268.2325 -4268.2325 271.15748 271.15748 116325.25 116325.25 142.32815 142.32815 Loop time of 54.1954 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.054 hours/ns, 18.452 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.604 | 53.604 | 53.604 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18185 | 0.18185 | 0.18185 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3812 | 0.3812 | 0.3812 | 0.0 | 0.70 Other | | 0.02832 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97455e+06 ave 4.97455e+06 max 4.97455e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4974546 Ave neighs/atom = 1243.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.55297401574, Press = 1.23260180655177 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -4128.0682 -4128.0682 -4268.2325 -4268.2325 271.15748 271.15748 116325.25 116325.25 142.32815 142.32815 13000 -4128.34 -4128.34 -4268.1588 -4268.1588 270.48903 270.48903 116368.89 116368.89 -43.345288 -43.345288 Loop time of 54.5332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.148 hours/ns, 18.337 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.021 | 54.021 | 54.021 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18506 | 0.18506 | 0.18506 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27947 | 0.27947 | 0.27947 | 0.0 | 0.51 Other | | 0.04732 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.98058e+06 ave 4.98058e+06 max 4.98058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4980582 Ave neighs/atom = 1245.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.613936398523, Press = 0.552313179554205 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -4128.34 -4128.34 -4268.1588 -4268.1588 270.48903 270.48903 116368.89 116368.89 -43.345288 -43.345288 14000 -4128.5446 -4128.5446 -4266.7848 -4266.7848 267.435 267.435 116499.37 116499.37 -462.38728 -462.38728 Loop time of 54.4645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.129 hours/ns, 18.361 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.794 | 53.794 | 53.794 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24501 | 0.24501 | 0.24501 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31722 | 0.31722 | 0.31722 | 0.0 | 0.58 Other | | 0.1086 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97891e+06 ave 4.97891e+06 max 4.97891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4978912 Ave neighs/atom = 1244.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.572280961111, Press = 1.19478832806586 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -4128.5446 -4128.5446 -4266.7848 -4266.7848 267.435 267.435 116499.37 116499.37 -462.38728 -462.38728 15000 -4123.0318 -4123.0318 -4267.0448 -4267.0448 278.6029 278.6029 116617.93 116617.93 -922.11527 -922.11527 Loop time of 62.9374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.373 ns/day, 17.483 hours/ns, 15.889 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.273 | 62.273 | 62.273 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2646 | 0.2646 | 0.2646 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32111 | 0.32111 | 0.32111 | 0.0 | 0.51 Other | | 0.07834 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97475e+06 ave 4.97475e+06 max 4.97475e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4974750 Ave neighs/atom = 1243.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.690341466403, Press = -0.610334940587457 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -4123.0318 -4123.0318 -4267.0448 -4267.0448 278.6029 278.6029 116617.93 116617.93 -922.11527 -922.11527 16000 -4131.384 -4131.384 -4270.7129 -4270.7129 269.54105 269.54105 116401.47 116401.47 -345.90753 -345.90753 Loop time of 62.6242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.380 ns/day, 17.396 hours/ns, 15.968 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.83 | 61.83 | 61.83 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38729 | 0.38729 | 0.38729 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35891 | 0.35891 | 0.35891 | 0.0 | 0.57 Other | | 0.04816 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.96986e+06 ave 4.96986e+06 max 4.96986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4969860 Ave neighs/atom = 1242.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.70619159812, Press = -0.912948133731424 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -4131.384 -4131.384 -4270.7129 -4270.7129 269.54105 269.54105 116401.47 116401.47 -345.90753 -345.90753 17000 -4130.6978 -4130.6978 -4271.4101 -4271.4101 272.21756 272.21756 116368.99 116368.99 -253.54081 -253.54081 Loop time of 62.4902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.383 ns/day, 17.358 hours/ns, 16.003 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.732 | 61.732 | 61.732 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28919 | 0.28919 | 0.28919 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38098 | 0.38098 | 0.38098 | 0.0 | 0.61 Other | | 0.08838 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.9781e+06 ave 4.9781e+06 max 4.9781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4978102 Ave neighs/atom = 1244.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.782900181751, Press = -1.02388326099923 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -4130.6978 -4130.6978 -4271.4101 -4271.4101 272.21756 272.21756 116368.99 116368.99 -253.54081 -253.54081 18000 -4122.7711 -4122.7711 -4265.4584 -4265.4584 276.03821 276.03821 116433.98 116433.98 -65.275594 -65.275594 Loop time of 62.6267 on 1 procs for 1000 steps with 4000 atoms Performance: 1.380 ns/day, 17.396 hours/ns, 15.968 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.913 | 61.913 | 61.913 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27896 | 0.27896 | 0.27896 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34645 | 0.34645 | 0.34645 | 0.0 | 0.55 Other | | 0.0881 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97986e+06 ave 4.97986e+06 max 4.97986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4979864 Ave neighs/atom = 1244.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.825645700683, Press = -1.26121498859009 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -4122.7711 -4122.7711 -4265.4584 -4265.4584 276.03821 276.03821 116433.98 116433.98 -65.275594 -65.275594 19000 -4128.7484 -4128.7484 -4271.7676 -4271.7676 276.68046 276.68046 116209.44 116209.44 377.08471 377.08471 Loop time of 62.1807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.389 ns/day, 17.272 hours/ns, 16.082 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.393 | 61.393 | 61.393 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30448 | 0.30448 | 0.30448 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40064 | 0.40064 | 0.40064 | 0.0 | 0.64 Other | | 0.08266 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97677e+06 ave 4.97677e+06 max 4.97677e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4976766 Ave neighs/atom = 1244.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.84846583741, Press = -1.48365216431023 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -4128.7484 -4128.7484 -4271.7676 -4271.7676 276.68046 276.68046 116209.44 116209.44 377.08471 377.08471 20000 -4127.5463 -4127.5463 -4270.406 -4270.406 276.37178 276.37178 116223.51 116223.51 430.22563 430.22563 Loop time of 61.5149 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.087 hours/ns, 16.256 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.785 | 60.785 | 60.785 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26406 | 0.26406 | 0.26406 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39774 | 0.39774 | 0.39774 | 0.0 | 0.65 Other | | 0.06812 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.98554e+06 ave 4.98554e+06 max 4.98554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4985544 Ave neighs/atom = 1246.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.771806251006, Press = -0.885502719743349 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -4127.5463 -4127.5463 -4270.406 -4270.406 276.37178 276.37178 116223.51 116223.51 430.22563 430.22563 21000 -4135.2945 -4135.2945 -4274.9135 -4274.9135 270.10248 270.10248 116021.86 116021.86 886.07854 886.07854 Loop time of 62.6836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.378 ns/day, 17.412 hours/ns, 15.953 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.848 | 61.848 | 61.848 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26643 | 0.26643 | 0.26643 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.48073 | 0.48073 | 0.48073 | 0.0 | 0.77 Other | | 0.08841 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.98405e+06 ave 4.98405e+06 max 4.98405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4984052 Ave neighs/atom = 1246.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.674647758425, Press = 0.514484804595154 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -4135.2945 -4135.2945 -4274.9135 -4274.9135 270.10248 270.10248 116021.86 116021.86 886.07854 886.07854 22000 -4124.8546 -4124.8546 -4267.5592 -4267.5592 276.07182 276.07182 116363.52 116363.52 64.366616 64.366616 Loop time of 63.1418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.539 hours/ns, 15.837 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.298 | 62.298 | 62.298 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30374 | 0.30374 | 0.30374 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43953 | 0.43953 | 0.43953 | 0.0 | 0.70 Other | | 0.1007 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.99156e+06 ave 4.99156e+06 max 4.99156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4991556 Ave neighs/atom = 1247.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.518824488106, Press = 0.32586830173161 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -4124.8546 -4124.8546 -4267.5592 -4267.5592 276.07182 276.07182 116363.52 116363.52 64.366616 64.366616 23000 -4128.8108 -4128.8108 -4268.356 -4268.356 269.95951 269.95951 116343.78 116343.78 55.389149 55.389149 Loop time of 63.871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.742 hours/ns, 15.657 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.249 | 63.249 | 63.249 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20398 | 0.20398 | 0.20398 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30969 | 0.30969 | 0.30969 | 0.0 | 0.48 Other | | 0.1081 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97909e+06 ave 4.97909e+06 max 4.97909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4979088 Ave neighs/atom = 1244.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.593306902149, Press = 0.0602013577216187 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -4128.8108 -4128.8108 -4268.356 -4268.356 269.95951 269.95951 116343.78 116343.78 55.389149 55.389149 24000 -4125.2779 -4125.2779 -4269.2489 -4269.2489 278.5217 278.5217 116328.15 116328.15 112.27846 112.27846 Loop time of 58.1824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.485 ns/day, 16.162 hours/ns, 17.187 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.415 | 57.415 | 57.415 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32439 | 0.32439 | 0.32439 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37441 | 0.37441 | 0.37441 | 0.0 | 0.64 Other | | 0.06835 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97975e+06 ave 4.97975e+06 max 4.97975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4979754 Ave neighs/atom = 1244.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.595928683632, Press = 0.00106152515384424 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -4125.2779 -4125.2779 -4269.2489 -4269.2489 278.5217 278.5217 116328.15 116328.15 112.27846 112.27846 25000 -4126.9364 -4126.9364 -4267.5883 -4267.5883 272.10067 272.10067 116282.79 116282.79 377.98725 377.98725 Loop time of 53.3667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.824 hours/ns, 18.738 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.676 | 52.676 | 52.676 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2431 | 0.2431 | 0.2431 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39958 | 0.39958 | 0.39958 | 0.0 | 0.75 Other | | 0.0479 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.98075e+06 ave 4.98075e+06 max 4.98075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4980746 Ave neighs/atom = 1245.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.67246029214, Press = 0.282756624906589 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -4126.9364 -4126.9364 -4267.5883 -4267.5883 272.10067 272.10067 116282.79 116282.79 377.98725 377.98725 26000 -4125.8279 -4125.8279 -4269.2517 -4269.2517 277.46313 277.46313 116324.95 116324.95 103.96308 103.96308 Loop time of 51.2758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.243 hours/ns, 19.502 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.763 | 50.763 | 50.763 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20434 | 0.20434 | 0.20434 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27995 | 0.27995 | 0.27995 | 0.0 | 0.55 Other | | 0.02841 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.98186e+06 ave 4.98186e+06 max 4.98186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4981864 Ave neighs/atom = 1245.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.643724141393, Press = 1.00248570149835 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -4125.8279 -4125.8279 -4269.2517 -4269.2517 277.46313 277.46313 116324.95 116324.95 103.96308 103.96308 27000 -4127.8425 -4127.8425 -4269.4718 -4269.4718 273.99144 273.99144 116427.63 116427.63 -336.91133 -336.91133 Loop time of 47.7665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.268 hours/ns, 20.935 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.295 | 47.295 | 47.295 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16388 | 0.16388 | 0.16388 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23978 | 0.23978 | 0.23978 | 0.0 | 0.50 Other | | 0.068 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.98132e+06 ave 4.98132e+06 max 4.98132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4981322 Ave neighs/atom = 1245.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.565772641358, Press = 0.516230321422868 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -4127.8425 -4127.8425 -4269.4718 -4269.4718 273.99144 273.99144 116427.63 116427.63 -336.91133 -336.91133 28000 -4128.0065 -4128.0065 -4268.3675 -4268.3675 271.53797 271.53797 116492.68 116492.68 -531.94291 -531.94291 Loop time of 54.6405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.178 hours/ns, 18.301 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.107 | 54.107 | 54.107 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24445 | 0.24445 | 0.24445 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26058 | 0.26058 | 0.26058 | 0.0 | 0.48 Other | | 0.02811 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97709e+06 ave 4.97709e+06 max 4.97709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4977086 Ave neighs/atom = 1244.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492577789515, Press = -0.180571487997164 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -4128.0065 -4128.0065 -4268.3675 -4268.3675 271.53797 271.53797 116492.68 116492.68 -531.94291 -531.94291 29000 -4130.4073 -4130.4073 -4268.9043 -4268.9043 267.93193 267.93193 116362.77 116362.77 -71.256346 -71.256346 Loop time of 58.347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.208 hours/ns, 17.139 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.732 | 57.732 | 57.732 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24637 | 0.24637 | 0.24637 | 0.0 | 0.42 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.3205 | 0.3205 | 0.3205 | 0.0 | 0.55 Other | | 0.04824 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.9747e+06 ave 4.9747e+06 max 4.9747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4974700 Ave neighs/atom = 1243.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.488387760011, Press = -0.28029773425493 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -4130.4073 -4130.4073 -4268.9043 -4268.9043 267.93193 267.93193 116362.77 116362.77 -71.256346 -71.256346 30000 -4128.2087 -4128.2087 -4268.8639 -4268.8639 272.10695 272.10695 116275.82 116275.82 307.82867 307.82867 Loop time of 61.2522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.015 hours/ns, 16.326 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.369 | 60.369 | 60.369 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3641 | 0.3641 | 0.3641 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45056 | 0.45056 | 0.45056 | 0.0 | 0.74 Other | | 0.0681 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97983e+06 ave 4.97983e+06 max 4.97983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4979834 Ave neighs/atom = 1244.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.523221255563, Press = -0.227541042404804 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -4128.2087 -4128.2087 -4268.8639 -4268.8639 272.10695 272.10695 116275.82 116275.82 307.82867 307.82867 31000 -4127.3559 -4127.3559 -4270.0995 -4270.0995 276.14711 276.14711 116314.22 116314.22 85.124335 85.124335 Loop time of 58.0997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.487 ns/day, 16.139 hours/ns, 17.212 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.468 | 57.468 | 57.468 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24303 | 0.24303 | 0.24303 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36022 | 0.36022 | 0.36022 | 0.0 | 0.62 Other | | 0.02809 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.98188e+06 ave 4.98188e+06 max 4.98188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4981884 Ave neighs/atom = 1245.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.563402917571, Press = 0.479911669264405 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -4127.3559 -4127.3559 -4270.0995 -4270.0995 276.14711 276.14711 116314.22 116314.22 85.124335 85.124335 32000 -4128.4212 -4128.4212 -4269.6367 -4269.6367 273.191 273.191 116393.75 116393.75 -235.28945 -235.28945 Loop time of 54.7589 on 1 procs for 1000 steps with 4000 atoms Performance: 1.578 ns/day, 15.211 hours/ns, 18.262 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.177 | 54.177 | 54.177 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23394 | 0.23394 | 0.23394 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28001 | 0.28001 | 0.28001 | 0.0 | 0.51 Other | | 0.06825 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.98142e+06 ave 4.98142e+06 max 4.98142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4981420 Ave neighs/atom = 1245.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.535941964022, Press = 0.399921013337347 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -4128.4212 -4128.4212 -4269.6367 -4269.6367 273.191 273.191 116393.75 116393.75 -235.28945 -235.28945 33000 -4132.3984 -4132.3984 -4270.7415 -4270.7415 267.63416 267.63416 116371.89 116371.89 -246.33393 -246.33393 Loop time of 55.6725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.552 ns/day, 15.465 hours/ns, 17.962 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.868 | 54.868 | 54.868 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31602 | 0.31602 | 0.31602 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42006 | 0.42006 | 0.42006 | 0.0 | 0.75 Other | | 0.06814 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97861e+06 ave 4.97861e+06 max 4.97861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4978606 Ave neighs/atom = 1244.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.488926176281, Press = -0.25229045342889 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -4132.3984 -4132.3984 -4270.7415 -4270.7415 267.63416 267.63416 116371.89 116371.89 -246.33393 -246.33393 34000 -4126.7138 -4126.7138 -4267.9931 -4267.9931 273.31434 273.31434 116413.99 116413.99 -187.39778 -187.39778 Loop time of 63.0235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.507 hours/ns, 15.867 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.299 | 62.299 | 62.299 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2947 | 0.2947 | 0.2947 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36133 | 0.36133 | 0.36133 | 0.0 | 0.57 Other | | 0.06809 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97947e+06 ave 4.97947e+06 max 4.97947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4979472 Ave neighs/atom = 1244.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415130857878, Press = -0.513516922647952 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -4126.7138 -4126.7138 -4267.9931 -4267.9931 273.31434 273.31434 116413.99 116413.99 -187.39778 -187.39778 35000 -4130.3342 -4130.3342 -4273.0388 -4273.0388 276.07169 276.07169 116267.05 116267.05 50.75765 50.75765 Loop time of 63.3262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.591 hours/ns, 15.791 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.527 | 62.527 | 62.527 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26458 | 0.26458 | 0.26458 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46664 | 0.46664 | 0.46664 | 0.0 | 0.74 Other | | 0.06808 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97778e+06 ave 4.97778e+06 max 4.97778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4977778 Ave neighs/atom = 1244.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385665748841, Press = -0.632652465689198 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -4130.3342 -4130.3342 -4273.0388 -4273.0388 276.07169 276.07169 116267.05 116267.05 50.75765 50.75765 36000 -4127.6622 -4127.6622 -4269.6981 -4269.6981 274.77811 274.77811 116167.98 116167.98 694.89386 694.89386 Loop time of 64.1132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.809 hours/ns, 15.597 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.312 | 63.312 | 63.312 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37114 | 0.37114 | 0.37114 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32156 | 0.32156 | 0.32156 | 0.0 | 0.50 Other | | 0.1082 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.98281e+06 ave 4.98281e+06 max 4.98281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4982810 Ave neighs/atom = 1245.7 Neighbor list builds = 0 Dangerous builds = 0 116340.459237369 LAMMPS calculation completed