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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000369072 secs Initial system volume: 43614.1869077182 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.187 43614.187 4217.4308 4217.4308 1000 -17459.195 -17459.195 -17633.892 -17633.892 337.96232 337.96232 44162.391 44162.391 -178.09619 -178.09619 Loop time of 42.5705 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.825 hours/ns, 23.490 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.92 | 41.92 | 41.92 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.47966 | 0.47966 | 0.47966 | 0.0 | 1.13 Other | | 0.03761 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17459.195 -17459.195 -17633.892 -17633.892 337.96232 337.96232 44162.391 44162.391 -178.09619 -178.09619 2000 -17461.862 -17461.862 -17631.514 -17631.514 328.20357 328.20357 44167.346 44167.346 -425.97951 -425.97951 Loop time of 44.434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.343 hours/ns, 22.505 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.659 | 43.659 | 43.659 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.194 | 0.194 | 0.194 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.4998 | 0.4998 | 0.4998 | 0.0 | 1.12 Other | | 0.08161 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715388 ave 715388 max 715388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715388 Ave neighs/atom = 178.847 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17502.319 -17502.319 -17654.099 -17654.099 293.62813 293.62813 44102.767 44102.767 -390.62069 -390.62069 3000 -17507.446 -17507.446 -17655.924 -17655.924 287.24099 287.24099 44061.87 44061.87 1371.1011 1371.1011 Loop time of 43.2952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.996 ns/day, 12.026 hours/ns, 23.097 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.57 | 42.57 | 42.57 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19311 | 0.19311 | 0.19311 | 0.0 | 0.45 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.40992 | 0.40992 | 0.40992 | 0.0 | 0.95 Other | | 0.1221 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715024 ave 715024 max 715024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715024 Ave neighs/atom = 178.756 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17507.446 -17507.446 -17655.924 -17655.924 287.24099 287.24099 44061.87 44061.87 1371.1011 1371.1011 4000 -17499.976 -17499.976 -17652.688 -17652.688 295.43141 295.43141 44109.16 44109.16 -514.34562 -514.34562 Loop time of 44.0533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.237 hours/ns, 22.700 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.397 | 43.397 | 43.397 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21379 | 0.21379 | 0.21379 | 0.0 | 0.49 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.36122 | 0.36122 | 0.36122 | 0.0 | 0.82 Other | | 0.08169 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715604 ave 715604 max 715604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715604 Ave neighs/atom = 178.901 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17499.976 -17499.976 -17652.688 -17652.688 295.43141 295.43141 44109.16 44109.16 -514.34562 -514.34562 5000 -17508.044 -17508.044 -17656.282 -17656.282 286.77658 286.77658 44104.423 44104.423 -804.77209 -804.77209 Loop time of 45.105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.916 ns/day, 12.529 hours/ns, 22.170 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timinng breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.509 | 42.509 | 42.509 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13495 | 0.13495 | 0.13495 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47687 | 0.47687 | 0.47687 | 0.0 | 1.10 Other | | 0.04174 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716160 ave 716160 max 716160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716160 Ave neighs/atom = 179.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 329.673801199701, Press = -18.3229676433558 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17468.055 -17468.055 -17637.536 -17637.536 327.87282 327.87282 44162.75 44162.75 -1003.87 -1003.87 6000 -17461.288 -17461.288 -17631.151 -17631.151 328.61182 328.61182 44111.302 44111.302 2289.8603 2289.8603 Loop time of 44.7549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.931 ns/day, 12.432 hours/ns, 22.344 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.962 | 43.962 | 43.962 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18083 | 0.18083 | 0.18083 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52981 | 0.52981 | 0.52981 | 0.0 | 1.18 Other | | 0.08184 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715848 ave 715848 max 715848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715848 Ave neighs/atom = 178.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.065570316339, Press = -7.40470842651734 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17461.288 -17461.288 -17631.151 -17631.151 328.61182 328.61182 44111.302 44111.302 2289.8603 2289.8603 7000 -17464.11 -17464.11 -17635.321 -17635.321 331.21896 331.21896 44154.23 44154.23 -296.38695 -296.38695 Loop time of 45.1083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.915 ns/day, 12.530 hours/ns, 22.169 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.428 | 44.428 | 44.428 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17385 | 0.17385 | 0.17385 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46518 | 0.46518 | 0.46518 | 0.0 | 1.03 Other | | 0.04155 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 717028 ave 717028 max 717028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717028 Ave neighs/atom = 179.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846921607303, Press = 42.5881154547772 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17464.11 -17464.11 -17635.321 -17635.321 331.21896 331.21896 44154.23 44154.23 -296.38695 -296.38695 8000 -17464.5 -17464.5 -17634.513 -17634.513 328.90131 328.90131 44186.489 44186.489 -1819.686 -1819.686 Loop time of 44.2755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.299 hours/ns, 22.586 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.633 | 43.633 | 43.633 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12388 | 0.12388 | 0.12388 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45663 | 0.45663 | 0.45663 | 0.0 | 1.03 Other | | 0.06177 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716206 ave 716206 max 716206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716206 Ave neighs/atom = 179.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538388967333, Press = -7.08441808210224 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17464.5 -17464.5 -17634.513 -17634.513 328.90131 328.90131 44186.489 44186.489 -1819.686 -1819.686 9000 -17459.036 -17459.036 -17633.426 -17633.426 337.3706 337.3706 44117.019 44117.019 1911.9908 1911.9908 Loop time of 43.7403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.975 ns/day, 12.150 hours/ns, 22.862 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.032 | 43.032 | 43.032 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15334 | 0.15334 | 0.15334 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5134 | 0.5134 | 0.5134 | 0.0 | 1.17 Other | | 0.0416 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715634 ave 715634 max 715634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715634 Ave neighs/atom = 178.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.71455162964, Press = -2.7279321413447 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17459.036 -17459.036 -17633.426 -17633.426 337.3706 337.3706 44117.019 44117.019 1911.9908 1911.9908 10000 -17464.757 -17464.757 -17638.543 -17638.543 336.20117 336.20117 44147.892 44147.892 -190.3738 -190.3738 Loop time of 50.4463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.013 hours/ns, 19.823 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.484 | 49.484 | 49.484 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21433 | 0.21433 | 0.21433 | 0.0 | 0.42 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.67643 | 0.67643 | 0.67643 | 0.0 | 1.34 Other | | 0.07166 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716486 ave 716486 max 716486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716486 Ave neighs/atom = 179.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430577618097, Press = 13.5981636915409 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17464.757 -17464.757 -17638.543 -17638.543 336.20117 336.20117 44147.892 44147.892 -190.3738 -190.3738 11000 -17464.85 -17464.85 -17635.877 -17635.877 330.86454 330.86454 44191.291 44191.291 -2168.6449 -2168.6449 Loop time of 50.0996 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.917 hours/ns, 19.960 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.303 | 49.303 | 49.303 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088229 | 0.088229 | 0.088229 | 0.0 | 0.18 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.59618 | 0.59618 | 0.59618 | 0.0 | 1.19 Other | | 0.1119 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715480 ave 715480 max 715480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715480 Ave neighs/atom = 178.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.365002993406, Press = -5.26371406269282 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17464.85 -17464.85 -17635.877 -17635.877 330.86454 330.86454 44191.291 44191.291 -2168.6449 -2168.6449 12000 -17465.549 -17465.549 -17636.622 -17636.622 330.95302 330.95302 44121.679 44121.679 1200.4995 1200.4995 Loop time of 50.0203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.895 hours/ns, 19.992 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.08 | 49.08 | 49.08 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20393 | 0.20393 | 0.20393 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5948 | 0.5948 | 0.5948 | 0.0 | 1.19 Other | | 0.1418 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715390 ave 715390 max 715390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715390 Ave neighs/atom = 178.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958833527632, Press = -2.76089727375629 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17465.549 -17465.549 -17636.622 -17636.622 330.95302 330.95302 44121.679 44121.679 1200.4995 1200.4995 13000 -17466.942 -17466.942 -17638.927 -17638.927 332.71594 332.71594 44135.943 44135.943 216.0914 216.0914 Loop time of 49.6908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.803 hours/ns, 20.124 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.899 | 48.899 | 48.899 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10405 | 0.10405 | 0.10405 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.62615 | 0.62615 | 0.62615 | 0.0 | 1.26 Other | | 0.06169 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716226 ave 716226 max 716226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716226 Ave neighs/atom = 179.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.998483521329, Press = 4.73615925854209 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17466.942 -17466.942 -17638.927 -17638.927 332.71594 332.71594 44135.943 44135.943 216.0914 216.0914 14000 -17461.957 -17461.957 -17636.876 -17636.876 338.39397 338.39397 44165.842 44165.842 -892.14452 -892.14452 Loop time of 50.2758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.966 hours/ns, 19.890 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.398 | 49.398 | 49.398 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18398 | 0.18398 | 0.18398 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.58181 | 0.58181 | 0.58181 | 0.0 | 1.16 Other | | 0.1119 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715884 ave 715884 max 715884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715884 Ave neighs/atom = 178.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83813059194, Press = 2.14479541072197 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17525.772 -17525.772 -17668.924 -17668.924 276.93791 276.93791 44033.116 44033.116 779.6252 779.6252 15000 -17520.929 -17520.929 -17664.351 -17664.351 277.46029 277.46029 44039.712 44039.712 1265.4971 1265.4971 Loop time of 50.1958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.943 hours/ns, 19.922 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.439 | 49.439 | 49.439 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094105 | 0.094105 | 0.094105 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56687 | 0.56687 | 0.56687 | 0.0 | 1.13 Other | | 0.09605 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715526 ave 715526 max 715526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715526 Ave neighs/atom = 178.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.482281583133, Press = -0.196987465579002 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17520.929 -17520.929 -17664.351 -17664.351 277.46029 277.46029 44039.712 44039.712 1265.4971 1265.4971 16000 -17523.366 -17523.366 -17666.017 -17666.017 275.96822 275.96822 44051.578 44051.578 302.05558 302.05558 Loop time of 50.9967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.166 hours/ns, 19.609 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.124 | 50.124 | 50.124 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24408 | 0.24408 | 0.24408 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53716 | 0.53716 | 0.53716 | 0.0 | 1.05 Other | | 0.09189 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715398 ave 715398 max 715398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715398 Ave neighs/atom = 178.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.370868213762, Press = -1.58871507485359 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17523.366 -17523.366 -17666.017 -17666.017 275.96822 275.96822 44051.578 44051.578 302.05558 302.05558 17000 -17528.782 -17528.782 -17666.527 -17666.527 266.47682 266.47682 44040.103 44040.103 767.31133 767.31133 Loop time of 50.8127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.115 hours/ns, 19.680 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.963 | 49.963 | 8.743 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23327 | 0.23327 | 0.23327 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.6567 | 0.6567 | 0.6567 | 0.0 | 1.32 Other | | 0.1517 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715900 ave 715900 max 715900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715900 Ave neighs/atom = 178.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.710151181824, Press = -5.40678397886852 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17486.451 -17486.451 -17646.746 -17646.746 310.1023 310.1023 44113.608 44113.608 2.746848 2.746848 18000 -17479.514 -17479.514 -17643.804 -17643.804 317.83057 317.83057 44139.632 44139.632 -657.46729 -657.46729 Loop time of 51.9295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.664 ns/day, 14.425 hours/ns, 19.257 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.257 | 51.257 | 51.257 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19402 | 0.19402 | 0.19402 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42656 | 0.42656 | 0.42656 | 0.0 | 0.82 Other | | 0.05175 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715962 ave 715962 max 715962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715962 Ave neighs/atom = 178.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.821187856803, Press = 3.27907240101057 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17479.514 -17479.514 -17643.804 -17643.804 317.83057 317.83057 44139.632 44139.632 -657.46729 -657.46729 19000 -17482.275 -17482.275 -17644.16 -17644.16 313.17645 313.17645 44099.442 44099.442 1130.9907 1130.9907 Loop time of 50.2439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.720 ns/day, 13.957 hours/ns, 19.903 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.622 | 49.622 | 49.622 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093427 | 0.093427 | 0.093427 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4669 | 0.4669 | 0.4669 | 0.0 | 0.93 Other | | 0.06172 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715542 ave 715542 max 715542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715542 Ave neighs/atom = 178.886 Neighbor list builds = 0 Dangerous buildds = 0 flag: Temp = 273.123422802826, Press = -0.722508440553797 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17527.536 -17527.536 -17667.081 -17667.081 269.95928 269.95928 44034.163 44034.163 982.2924 982.2924 20000 -17522.246 -17522.246 -17663.754 -17663.754 273.75743 273.75743 44037.97 44037.97 1578.0656 1578.0656 Loop time of 50.3068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.974 hours/ns, 19.878 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.558 | 49.558 | 49.558 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12392 | 0.12392 | 0.12392 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.58281 | 0.58281 | 0.58281 | 0.0 | 1.16 Other | | 0.04173 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715726 ave 715726 max 715726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715726 Ave neighs/atom = 178.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.160632542092, Press = -2.09450118352501 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17522.246 -17522.246 -17663.754 -17663.754 273.75743 273.75743 44037.97 44037.97 1578.0656 1578.0656 21000 -17526.24 -17526.24 -17667.153 -17667.153 272.60622 272.60622 44021.896 44021.896 1708.4429 1708.4429 Loop time of 48.7254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.773 ns/day, 13.535 hours/ns, 20.523 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.074 | 48.074 | 48.074 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44611 | 0.44611 | 0.44611 | 0.0 | 0.92 Other | | 0.05172 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715460 ave 715460 max 715460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715460 Ave neighs/atom = 178.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.069783029016, Press = -2.49407051379304 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17526.24 -17526.24 -17667.153 -17667.153 272.60622 272.60622 44021.896 44021.896 1708.4429 1708.4429 22000 -17526.798 -17526.798 -17669.082 -17669.082 275.25803 275.25803 44024.116 44024.116 1504.292 1504.292 Loop time of 49.336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.704 hours/ns, 20.269 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.502 | 48.502 | 48.502 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19428 | 0.19428 | 0.19428 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.59773 | 0.59773 | 0.59773 | 0.0 | 1.21 Other | | 0.04201 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715554 ave 715554 max 715554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715554 Ave neighs/atom = 178.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.052392131958, Press = -3.96256020498759 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17526.798 -17526.798 -17669.082 -17669.082 275.25803 275.25803 44024.116 44024.116 1504.292 1504.292 23000 -17521.949 -17521.949 -17666.442 -17666.442 279.53026 279.53026 44051.003 44051.003 506.63901 506.63901 Loop time of 48.624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.507 hours/ns, 20.566 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.862 | 47.862 | 47.862 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54687 | 0.54687 | 0.54687 | 0.0 | 1.12 Other | | 0.06174 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715550 ave 715550 max 715550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715550 Ave neighs/atom = 178.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.09062396902, Press = -3.67557064277934 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17521.949 -17521.949 -17666.442 -17666.442 279.53026 279.53026 44051.003 44051.003 506.63901 506.63901 24000 -17524.492 -17524.492 -17665.219 -17665.219 272.24661 272.24661 44051.84 44051.84 454.80515 454.80515 Loop time of 49.6409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.740 ns/day, 13.789 hours/ns, 20.145 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.788 | 48.788 | 48.788 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.58667 | 0.58667 | 0.58667 | 0.0 | 1.18 Other | | 0.1019 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714936 ave 714936 max 714936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714936 Ave neighs/atom = 178.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.066920850468, Press = -2.21138535978587 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17524.492 -17524.492 -17665.219 -17665.219 272.24661 272.24661 44051.84 44051.84 454.80515 454.80515 25000 -17525.29 -17525.29 -17663.488 -17663.488 267.3522 267.3522 44055.621 44055.621 447.84986 447.84986 Loop time of 48.5584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.779 ns/day, 13.488 hours/ns, 20.594 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.624 | 47.624 | 47.624 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21983 | 0.21983 | 0.21983 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58209 | 0.58209 | 0.58209 | 0.0 | 1.20 Other | | 0.1321 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715442 ave 715442 max 715442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715442 Ave neighs/atom = 178.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.160914253724, Press = -1.89443656023665 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17525.29 -17525.29 -17663.488 -17663.488 267.3522 267.3522 44055.621 44055.621 447.84986 447.84986 26000 -17521.907 -17521.907 -17664 -17664 274.8889 274.8889 44075.594 44075.594 -635.43562 -635.43562 Loop time of 49.2921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.753 ns/day, 13.692 hours/ns, 20.287 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.556 | 48.556 | 48.556 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12663 | 0.12663 | 0.12663 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4674 | 0.4674 | 0.4674 | 0.0 | 0.95 Other | | 0.142 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715290 ave 715290 max 715290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715290 Ave neighs/atom = 178.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.172533920873, Press = -1.26521459466783 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17521.907 -17521.907 -17664 -17664 274.8889 274.8889 44075.594 44075.594 -635.43562 -635.43562 27000 -17523.118 -17523.118 -17663.644 -17663.644 271.85587 271.85587 44070.157 44070.157 -149.47281 -149.47281 Loop time of 46.9625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.045 hours/ns, 21.294 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.133 | 46.133 | 46.133 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20515 | 0.20515 | 0.20515 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46268 | 0.46268 | 0.46268 | 0.0 | 0.99 Other | | 0.1619 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715148 ave 715148 max 715148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715148 Ave neighs/atom = 178.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.1224772858, Press = -1.58463872846149 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17523.118 -17523.118 -17663.644 -17663.644 271.85587 271.85587 44070.157 44070.157 -149.47281 -149.47281 28000 -17527.686 -17527.686 -17666.858 -17666.858 269.23877 269.23877 44078.34 44078.34 -1118.0304 -1118.0304 Loop time of 46.8338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.009 hours/ns, 21.352 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.963 | 45.963 | 45.963 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17345 | 0.17345 | 0.17345 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63497 | 0.63497 | 0.63497 | 0.0 | 1.36 Other | | 0.06184 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714886 ave 714886 max 714886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714886 Ave neighs/atom = 178.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.074746556011, Press = -1.07477653749811 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17527.686 -17527.686 -17666.858 -17666.858 269.23877 269.23877 44078.34 44078.34 -1118.0304 -1118.0304 29000 -17524.236 -17524.236 -17665.016 -17665.016 272.34945 272.34945 44086.56 44086.56 -1031.577 -1031.577 Loop time of 46.8454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.013 hours/ns, 21.347 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.021 | 46.021 | 46.021 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19389 | 0.19389 | 0.19389 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54819 | 0.54819 | 0.54819 | 0.0 | 1.17 Other | | 0.08207 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714796 ave 714796 max 714796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714796 Ave neighs/atom = 178.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.072253485751, Press = -0.304920791522781 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17524.236 -17524.236 -17665.016 -17665.016 272.34945 272.34945 44086.56 44086.56 -1031.577 -1031.577 30000 -17526.593 -17526.593 -17665.426 -17665.426 268.5815 268.5815 44080.542 44080.542 -1034.3998 -1034.3998 Loop time of 46.7964 on 1 procs for 1000 steps with 4000 atoms Performance: 1.846 ns/day, 12.999 hours/ns, 21.369 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.161 | 46.161 | 46.161 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21877 | 0.21877 | 0.21877 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37483 | 0.37483 | 0.37483 | 0.0 | 0.80 Other | | 0.04168 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714800 ave 714800 max 714800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714800 Ave neighs/atom = 178.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.090009227788, Press = 0.363817810165981 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17526.593 -17526.593 -17665.426 -17665.426 268.5815 268.5815 44080.542 44080.542 -1034.3998 -1034.3998 31000 -17525.394 -17525.394 -17664.198 -17664.198 268.52566 268.52566 44056.654 44056.654 226.22094 226.22094 Loop time of 45.2749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.576 hours/ns, 22.087 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.567 | 44.567 | 44.567 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21099 | 0.21099 | 0.21099 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41456 | 0.41456 | 0.41456 | 0.0 | 0.92 Other | | 0.08181 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714980 ave 714980 max 714980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714980 Ave neighs/atom = 178.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.166699021188, Press = 1.87621654846086 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI PI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17484.76 -17484.76 -17645.722 -17645.722 311.39334 311.39334 44093.242 44093.242 1410.6817 1410.6817 32000 -17482.374 -17482.374 -17644.65 -17644.65 313.93387 313.93387 44158.666 44158.666 -1833.2253 -1833.2253 Loop time of 43.9414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.206 hours/ns, 22.758 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.237 | 43.237 | 43.237 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18375 | 0.18375 | 0.18375 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46617 | 0.46617 | 0.46617 | 0.0 | 1.06 Other | | 0.05451 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715884 ave 715884 max 715884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715884 Ave neighs/atom = 178.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.568347480502, Press = 0.45197027230062 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17482.374 -17482.374 -17644.65 -17644.65 313.93387 313.93387 44158.666 44158.666 -1833.2253 -1833.2253 33000 -17488.302 -17488.302 -17651.007 -17651.007 314.76365 314.76365 44064.454 44064.454 2179.9871 2179.9871 Loop time of 43.6444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.123 hours/ns, 22.912 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.904 | 42.904 | 42.904 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17335 | 0.17335 | 0.17335 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52548 | 0.52548 | 0.52548 | 0.0 | 1.20 Other | | 0.04156 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715272 ave 715272 max 715272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715272 Ave neighs/atom = 178.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.494153806005, Press = -2.34938924169251 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17488.302 -17488.302 -17651.007 -17651.007 314.76365 314.76365 44064.454 44064.454 2179.9871 2179.9871 34000 -17485.349 -17485.349 -17645.489 -17645.489 309.80101 309.80101 44141.33 44141.33 -1105.2977 -1105.2977 Loop time of 44.4752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.354 hours/ns, 22.484 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.661 | 43.661 | 43.661 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13419 | 0.13419 | 0.13419 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.59821 | 0.59821 | 0.59821 | 0.0 | 1.35 Other | | 0.08158 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715854 ave 715854 max 715854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715854 Ave neighs/atom = 178.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.519602464994, Press = 0.480722214402243 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17485.349 -17485.349 -17645.489 -17645.489 309.80101 309.80101 44141.33 44141.33 -1105.2977 -1105.2977 35000 -17483.383 -17483.383 -17646.674 -17646.674 315.89857 315.89857 44102.711 44102.711 768.34377 768.34377 Loop time of 44.4893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.358 hours/ns, 22.477 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.795 | 43.795 | 43.795 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16554 | 0.16554 | 0.16554 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.48647 | 0.48647 | 0.48647 | 0.0 | 1.09 Other | | 0.04253 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715370 ave 715370 max 715370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715370 Ave neighs/atom = 178.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.527749265594, Press = -0.876709727428295 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17483.383 -17483.383 -17646.674 -17646.674 315.89857 315.89857 44102.711 44102.711 768.34377 768.34377 36000 -17484.281 -17484.281 -17644.696 -17644.696 310.33315 310.33315 44134.153 44134.153 -562.1264 -562.1264 Loop time of 42.0771 on 1 procs for 1000 steps with 4000 atoms Performance: 2.053 ns/day, 11.688 hours/ns, 23.766 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.426 | 41.426 | 41.426 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1334 | 0.1334 | 0.1334 | 0.0 | 0.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.49599 | 0.49599 | 0.49599 | 0.0 | 1.18 Other | | 0.02162 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715850 ave 715850 max 715850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715850 Ave neighs/atom = 178.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.514796221434, Press = -0.145625673182953 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17484.281 -17484.281 -17644.696 -17644.696 310.33315 310.33315 44134.153 44134.153 -562.1264 -562.1264 37000 -17480.262 -17480.262 -17644.68 -17644.68 318.07726 318.07726 44082.043 44082.043 2097.8687 2097.8687 Loop time of 42.184 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.718 hours/ns, 23.706 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.725 | 41.725 | 41.725 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092163 | 0.092163 | 0.092163 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32544 | 0.32544 | 0.32544 | 0.0 | 0.77 Other | | 0.04137 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715354 ave 715354 max 715354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715354 Ave neighs/atom = 178.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.497854047955, Press = -0.856823045956691 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17480.262 -17480.262 -17644.68 -17644.68 318.07726 318.07726 44082.043 44082.043 2097.8687 2097.8687 38000 -17486.251 -17486.251 -17646.376 -17646.376 309.77432 309.77432 44209.417 44209.417 -4481.918 -4481.918 Loop time of 43.366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.992 ns/day, 12.046 hours/ns, 23.060 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.907 | 42.907 | 42.907 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072975 | 0.072975 | 0.072975 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36482 | 0.36482 | 0.36482 | 0.0 | 0.84 Other | | 0.02145 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716196 ave 716196 max 716196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716196 Ave neighs/atom = 179.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.506816049427, Press = -0.0284075488048789 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17486.251 -17486.251 -17646.376 -17646.376 309.77432 309.77432 44209.417 44209.417 -4481.918 -4481.918 39000 -17478.686 -17478.686 -17646.617 -17646.617 324.87299 324.87299 44068.583 44068.583 2747.2092 2747.2092 Loop time of 43.6859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.135 hours/ns, 22.891 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.018 | 43.018 | 43.018 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13333 | 0.13333 | 0.13333 | 0.0 | 0.31 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.47286 | 0.47286 | 0.47286 | 0.0 | 1.08 Other | | 0.06177 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714352 ave 714352 max 714352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714352 Ave neighs/atom = 178.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.525746315905, Press = -0.584515827274713 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17478.686 -17478.686 -17646.617 -17646.617 324.87299 324.87299 44068.583 44068.583 2747.2092 2747.2092 40000 -17485.007 -17485.007 -17647.152 -17647.152 313.67978 313.67978 44154.123 44154.123 -1840.32 -1840.32 Loop time of 42.7212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.022 ns/day, 11.867 hours/ns, 23.408 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.034 | 42.034 | 42.034 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1908 | 0.1908 | 0.1908 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47527 | 0.47527 | 0.47527 | 0.0 | 1.11 Other | | 0.02125 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715964 ave 715964 max 715964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715964 Ave neighs/atom = 178.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.567642072758, Press = -0.322937621218516 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17485.007 -17485.007 -17647.152 -17647.152 313.67978 313.67978 44154.123 44154.123 -1840.32 -1840.32 41000 -17479.786 -17479.786 -17641.926 -17641.926 313.67078 313.67078 44090.097 44090.097 2026.1987 2026.1987 Loop time of 42.3647 on 1 procs for 1000 steps with 4000 atoms Performance: 2.039 ns/day, 11.768 hours/ns, 23.605 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.765 | 41.765 | 41.765 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13298 | 0.13298 | 0.13298 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42472 | 0.42472 | 0.42472 | 0.0 | 1.00 Other | | 0.04159 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715148 ave 715148 max 715148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715148 Ave neighs/atom = 178.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.580636228327, Press = 0.0220085677836569 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17479.786 -17479.786 -17641.926 -17641.926 313.67078 313.67078 44090.097 44090.097 2026.1987 2026.1987 42000 -17484.358 -17484.358 -17645.373 -17645.373 311.49558 311.49558 44139.748 44139.748 -1044.0933 -1044.0933 Loop time of 42.2605 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.739 hours/ns, 23.663 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.634 | 41.634 | 41.634 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37167 | 0.37167 | 0.37167 | 0.0 | 0.88 Other | | 0.1016 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716598 ave 716598 max 716598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716598 Ave neighs/atom = 179.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.595181493398, Press = -0.302628927460385 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17484.358 -17484.358 -17645.373 -17645.373 311.49558 311.49558 44139.748 44139.748 -1044.0933 -1044.0933 43000 -17485.997 -17485.997 -17645.583 -17645.583 308.73092 308.73092 44065.756 44065.756 2539.9812 2539.9812 Loop time of 41.4077 on 1 procs for 1000 steps with 4000 atoms Performance: 2.087 ns/day, 11.502 hours/ns, 24.150 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.829 | 40.829 | 40.829 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11316 | 0.11316 | 0.11316 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36495 | 0.36495 | 0.36495 | 0.0 | 0.88 Other | | 0.1005 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715728 ave 715728 max 715728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715728 Ave neighs/atom = 178.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.57828137438, Press = -0.473685512178675 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17485.997 -17485.997 -17645.583 -17645.583 308.73092 308.73092 44065.756 44065.756 2539.9812 2539.9812 44000 -17481.787 -17481.787 -17646.4 -17646.4 318.45562 318.45562 44180.87 44180.87 -3195.9727 -3195.9727 Loop time of 44.5853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.385 hours/ns, 22.429 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.024 | 44.024 | 44.024 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093741 | 0.093741 | 0.093741 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42608 | 0.42608 | 0.42608 | 0.0 | 0.96 Other | | 0.04159 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716788 ave 716788 max 716788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716788 Ave neighs/atom = 179.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.558066785598, Press = -0.456949968528528 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17481.787 -17481.787 -17646.4 -17646.4 318.45562 318.45562 44180.87 44180.87 -3195.9727 -3195.9727 45000 -17484.168 -17484.168 -17646.148 -17646.148 313.36086 313.36086 44069.696 44069.696 2127.3127 2127.3127 Loop time of 41.9306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.647 hours/ns, 23.849 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.404 | 41.404 | 41.404 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13336 | 0.13336 | 0.13336 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29205 | 0.29205 | 0.29205 | 0.0 | 0.70 Other | | 0.1014 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715028 ave 715028 max 715028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715028 Ave neighs/atom = 178.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.550357187741, Press = -0.240911005808885 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17484.168 -17484.168 -17646.148 -17646.148 313.36086 313.36086 44069.696 44069.696 2127.3127 2127.3127 46000 -17481.049 -17481.049 -17646.719 -17646.719 320.50091 320.50091 44150.541 44150.541 -1590.9742 -1590.9742 Loop time of 41.9101 on 1 procs for 1000 steps with 4000 atoms Performance: 2.062 ns/day, 11.642 hours/ns, 23.861 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.139 | 41.139 | 41.139 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15359 | 0.15359 | 0.15359 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57621 | 0.57621 | 0.57621 | 0.0 | 1.37 Other | | 0.04168 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716690 ave 716690 max 716690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716690 Ave neighs/atom = 179.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.594720496911, Press = -0.60664967531575 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17481.049 -17481.049 -17646.719 -17646.719 320.50091 320.50091 44150.541 44150.541 -1590.9742 -1590.9742 47000 -17482.851 -17482.851 -17646.576 -17646.576 316.73565 316.73565 44112.398 44112.398 232.43679 232.43679 Loop time of 39.2386 on 1 procs for 1000 steps with 4000 atoms Performance: 2.202 ns/day, 10.900 hours/ns, 25.485 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.558 | 38.558 | 38.558 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.42561 | 0.42561 | 0.42561 | 0.0 | 1.08 Other | | 0.1419 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715228 ave 715228 max 715228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715228 Ave neighs/atom = 178.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.583199751769, Press = 0.0145942166566539 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17482.851 -17482.851 -17646.576 -17646.576 316.73565 316.73565 44112.398 44112.398 232.43679 232.43679 48000 -17484.838 -17484.838 -17644.439 -17644.439 308.75845 308.75845 44132.505 44132.505 -541.23707 -541.23707 Loop time of 37.7922 on 1 procs for 1000 steps with 4000 atoms Performance: 2.286 ns/day, 10.498 hours/ns, 26.460 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.254 | 37.254 | 37.254 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092869 | 0.092869 | 0.092869 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38427 | 0.38427 | 0.38427 | 0.0 | 1.02 Other | | 0.06131 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715982 ave 715982 max 715982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715982 Ave neighs/atom = 178.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.57346162999, Press = -0.902671811033856 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17484.838 -17484.838 -17644.439 -17644.439 308.75845 308.75845 44132.505 44132.505 -541.23707 -541.23707 49000 -17483.626 -17483.626 -17643.268 -17643.268 308.83659 308.83659 44096.243 44096.243 1345.1457 1345.1457 Loop time of 38.6965 on 1 procs for 1000 steps with 4000 atoms Performance: 2.233 ns/day, 10.749 hours/ns, 25.842 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.045 | 38.045 | 38.045 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47734 | 0.47734 | 0.47734 | 0.0 | 1.23 Other | | 0.06144 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715346 ave 715346 max 715346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715346 Ave neighs/atom = 178.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.521369617403, Press = 0.571396271589293 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17483.626 -17483.626 -17643.268 -17643.268 308.83659 308.83659 44096.243 44096.243 1345.1457 1345.1457 50000 -17483.501 -17483.501 -17644.091 -17644.091 310.67364 310.67364 44149.982 44149.982 -1356.352 -1356.352 Loop time of 38.1444 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.596 hours/ns, 26.216 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.455 | 37.455 | 37.455 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53695 | 0.53695 | 0.53695 | 0.0 | 1.41 Other | | 0.04151 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716298 ave 716298 max 716298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716298 Ave neighs/atom = 179.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.489157929054, Press = -1.91019336857273 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17483.501 -17483.501 -17644.091 -17644.091 310.67364 310.67364 44149.982 44149.982 -1356.352 -1356.352 51000 -17484.256 -17484.256 -17645.91 -17645.91 312.73028 312.73028 44093.6 44093.6 1112.7128 1112.7128 Loop time of 37.5411 on 1 procs for 1000 steps with 4000 atoms Performance: 2.301 ns/day, 10.428 hours/ns, 26.637 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.965 | 36.965 | 36.965 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11289 | 0.11289 | 0.11289 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42386 | 0.42386 | 0.42386 | 0.0 | 1.13 Other | | 0.03951 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715352 ave 715352 max 715352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715352 Ave neighs/atom = 178.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.461513702552, Press = 1.5854155465284 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17484.256 -17484.256 -17645.91 -17645.91 312.73028 312.73028 44093.6 44093.6 1112.7128 1112.7128 52000 -17485.577 -17485.577 -17646.316 -17646.316 310.95988 310.95988 44133.105 44133.105 -618.89152 -618.89152 Loop time of 36.9271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.258 hours/ns, 27.080 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.387 | 36.387 | 36.387 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17304 | 0.17304 | 0.17304 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32516 | 0.32516 | 0.32516 | 0.0 | 0.88 Other | | 0.0415 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716174 ave 716174 max 716174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716174 Ave neighs/atom = 179.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459116533046, Press = -0.874667827541278 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17485.577 -17485.577 -17646.316 -17646.316 310.95988 310.95988 44133.105 44133.105 -618.89152 -618.89152 53000 -17483.23 -17483.23 -17645.396 -17645.396 313.72068 313.72068 44117.591 44117.591 326.30798 326.30798 Loop time of 36.1533 on 1 procs for 1000 steps with 4000 atoms Performance: 2.390 ns/day, 10.043 hours/ns, 27.660 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 | 35.603 | 35.603 | 35.603 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.35608 | 0.35608 | 0.35608 | 0.0 | 0.98 Other | | 0.08148 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715334 ave 715334 max 715334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715334 Ave neighs/atom = 178.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.43462318013, Press = 0.252569512179934 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17483.23 -17483.23 -17645.396 -17645.396 313.72068 313.72068 44117.591 44117.591 326.30798 326.30798 54000 -17487.158 -17487.158 -17648.458 -17648.458 312.04606 312.04606 44116.461 44116.461 -256.90309 -256.90309 Loop time of 37.8375 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.510 hours/ns, 26.429 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.197 | 37.197 | 37.197 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11331 | 0.11331 | 0.11331 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46595 | 0.46595 | 0.46595 | 0.0 | 1.23 Other | | 0.06159 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715620 ave 715620 max 715620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715620 Ave neighs/atom = 178.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.440105452831, Press = -0.902252321772614 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17487.158 -17487.158 -17648.458 -17648.458 312.04606 312.04606 44116.461 44116.461 -256.90309 -256.90309 55000 -17485.49 -17485.49 -17647.973 -17647.973 314.33438 314.33438 44103.959 44103.959 428.83451 428.83451 Loop time of 44.8092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.447 hours/ns, 22.317 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.058 | 44.058 | 44.058 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16352 | 0.16352 | 0.16352 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52561 | 0.52561 | 0.52561 | 0.0 | 1.17 Other | | 0.06157 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715602 ave 715602 max 715602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715602 Ave neighs/atom = 178.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425644274843, Press = 0.690500485369225 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17485.49 -17485.49 -17647.973 -17647.973 314.33438 314.33438 44103.959 44103.959 428.83451 428.83451 56000 -17483.633 -17483.633 -17644.753 -17644.753 311.69743 311.69743 44129.571 44129.571 -567.91238 -567.91238 Loop time of 43.2358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.998 ns/day, 12.010 hours/ns, 23.129 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.528 | 42.528 | 42.528 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19921 | 0.19921 | 0.19921 | 0.0 | 0.46 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.46662 | 0.46662 | 0.46662 | 0.0 | 1.08 Other | | 0.04159 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716022 ave 716022 max 716022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716022 Ave neighs/atom = 179.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423631805293, Press = -1.82177216454758 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17483.633 -17483.633 -17644.753 -17644.753 311.69743 311.69743 44129.571 44129.571 -567.91238 -567.91238 57000 -17486.614 -17486.614 -17644.585 -17644.585 305.60673 305.60673 44096.88 44096.88 1057.1745 1057.1745 Loop time of 42.899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.014 ns/day, 11.916 hours/ns, 23.311 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.266 | 42.266 | 42.266 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17361 | 0.17361 | 0.17361 | 0.0 | 0.40 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.41784 | 0.41784 | 0.41784 | 0.0 | 0.97 Other | | 0.04156 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715836 ave 715836 max 715836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715836 Ave neighs/atom = 178.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417324666211, Press = 0.754506596897691 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17486.614 -17486.614 -17644.585 -17644.585 305.60673 305.60673 44096.88 44096.88 1057.1745 1057.1745 58000 -17484.342 -17484.342 -17647.405 -17647.405 315.45634 315.45634 44134.197 44134.197 -956.02167 -956.02167 Loop time of 44.6408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.400 hours/ns, 22.401 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.958 | 43.958 | 43.958 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19492 | 0.19492 | 0.19492 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44634 | 0.44634 | 0.44634 | 0.0 | 1.00 Other | | 0.04174 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716180 ave 716180 max 716180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716180 Ave neighs/atom = 179.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396112600473, Press = -0.756047075337332 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17484.342 -17484.342 -17647.405 -17647.405 315.45634 315.45634 44134.197 44134.197 -956.02167 -956.02167 59000 -17481.411 -17481.411 -17645.532 -17645.532 317.50373 317.50373 44095.477 44095.477 1214.5392 1214.5392 Loop time of 45.2002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.556 hours/ns, 22.124 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.383 | 44.383 | 44.383 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52218 | 0.52218 | 0.52218 | 0.0 | 1.16 Other | | 0.1617 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715572 ave 715572 max 715572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715572 Ave neighs/atom = 178.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357385366756, Press = 0.5121972083414 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17481.411 -17481.411 -17645.532 -17645.532 317.50373 317.50373 44095.477 44095.477 1214.5392 1214.5392 60000 -17486.762 -17486.762 -17647.328 -17647.328 310.6249 310.6249 44174.509 44174.509 -2880.3756 -2880.3756 Loop time of 41.7778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.068 ns/day, 11.605 hours/ns, 23.936 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.178 | 41.178 | 41.178 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13332 | 0.13332 | 0.13332 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44513 | 0.44513 | 0.44513 | 0.0 | 1.07 Other | | 0.02174 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716216 ave 716216 max 716216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716216 Ave neighs/atom = 179.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.328590801329, Press = -1.76050513864449 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17486.762 -17486.762 -17647.328 -17647.328 310.6249 310.6249 44174.509 44174.509 -2880.3756 -2880.3756 61000 -17479.785 -17479.785 -17646.049 -17646.049 321.64904 321.64904 44072.298 44072.298 2064.7563 2064.7563 Loop time of 41.485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.083 ns/day, 11.524 hours/ns, 24.105 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.694 | 40.694 | 40.694 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55874 | 0.55874 | 0.55874 | 0.0 | 1.35 Other | | 0.08187 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714942 ave 714942 max 714942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714942 Ave neighs/atom = 178.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.319354800479, Press = 0.691225614925161 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17479.785 -17479.785 -17646.049 -17646.049 321.64904 321.64904 44072.298 44072.298 2064.7563 2064.7563 62000 -17481.681 -17481.681 -17646.59 -17646.59 319.02606 319.02606 44143.733 44143.733 -1298.6902 -1298.6902 Loop time of 40.6102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.128 ns/day, 11.281 hours/ns, 24.624 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.861 | 39.861 | 39.861 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17324 | 0.17324 | 0.17324 | 0.0 | 0.43 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.49473 | 0.49473 | 0.49473 | 0.0 | 1.22 Other | | 0.08149 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716814 ave 716814 max 716814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716814 Ave neighs/atom = 179.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.301322586058, Press = -0.579953319949898 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17481.681 -17481.681 -17646.59 -17646.59 319.02606 319.02606 44143.733 44143.733 -1298.6902 -1298.6902 63000 -17488.085 -17488.085 -17649.032 -17649.032 311.36414 311.36414 44099.899 44099.899 544.92197 544.92197 Loop time of 41.5233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.534 hours/ns, 24.083 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.883 | 40.883 | 40.883 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15331 | 0.15331 | 0.15331 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42544 | 0.42544 | 0.42544 | 0.0 | 1.02 Other | | 0.0616 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715334 ave 715334 max 715334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715334 Ave neighs/atom = 178.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.274037826137, Press = 0.217278977974567 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17488.085 -17488.085 -17649.032 -17649.032 311.36414 311.36414 44099.899 44099.899 544.92197 544.92197 64000 -17481.422 -17481.422 -17643.62 -17643.62 313.78353 313.78353 44137.492 44137.492 -832.53337 -832.53337 Loop time of 40.664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.125 ns/day, 11.296 hours/ns, 24.592 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.007 | 40.007 | 40.007 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29365 | 0.29365 | 0.29365 | 0.0 | 0.72 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34152 | 0.34152 | 0.34152 | 0.0 | 0.84 Other | | 0.02171 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715526 ave 715526 max 715526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715526 Ave neighs/atom = 178.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.247054102001, Press = -0.735232132158604 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17481.422 -17481.422 -17643.62 -17643.62 313.78353 313.78353 44137.492 44137.492 -832.53337 -832.53337 65000 -17486.153 -17486.153 -17648.252 -17648.252 313.59272 313.59272 44069.299 44069.299 2250.2833 2250.2833 Loop time of 39.3146 on 1 procs for 1000 steps with 4000 atoms Performance: 2.198 ns/day, 10.921 hours/ns, 25.436 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.693 | 38.693 | 38.693 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23335 | 0.23335 | 0.23335 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3469 | 0.3469 | 0.3469 | 0.0 | 0.88 Other | | 0.04162 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715790 ave 715790 max 715790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715790 Ave neighs/atom = 178.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.229630991927, Press = 1.22528526995798 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17486.153 -17486.153 -17648.252 -17648.252 313.59272 313.59272 44069.299 44069.299 2250.2833 2250.2833 66000 -17481.56 -17481.56 -17646.04 -17646.04 318.19749 318.19749 44160.679 44160.679 -2064.029 -2064.029 Loop time of 40.3546 on 1 procs for 1000 steps with 4000 atoms Performance: 2.141 ns/day, 11.210 hours/ns, 24.780 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.76 | 39.76 | 39.76 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13296 | 0.13296 | 0.13296 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39978 | 0.39978 | 0.39978 | 0.0 | 0.99 Other | | 0.06151 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716326 ave 716326 max 716326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716326 Ave neighs/atom = 179.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.232618683214, Press = -1.26030082428394 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17481.56 -17481.56 -17646.04 -17646.04 318.19749 318.19749 44160.679 44160.679 -2064.029 -2064.029 67000 -17487.182 -17487.182 -17647.239 -17647.239 309.64117 309.64117 44088.517 44088.517 1301.5554 1301.5554 Loop time of 40.0508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.157 ns/day, 11.125 hours/ns, 24.968 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.48 | 39.48 | 39.48 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062973 | 0.062973 | 0.062973 | 0.0 | 0.16 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.48635 | 0.48635 | 0.48635 | 0.0 | 1.21 Other | | 0.02146 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715416 ave 715416 max 715416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715416 Ave neighs/atom = 178.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.221751372592, Press = 0.652058780499642 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17487.182 -17487.182 -17647.239 -17647.239 309.64117 309.64117 44088.517 44088.517 1301.5554 1301.5554 68000 -17484.476 -17484.476 -17645.965 -17645.965 312.41113 312.41113 44137.672 44137.672 -1200.3885 -1200.3885 Loop time of 39.1379 on 1 procs for 1000 steps with 4000 atoms Performance: 2.208 ns/day, 10.872 hours/ns, 25.551 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.487 | 38.487 | 38.487 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11346 | 0.11346 | 0.11346 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48232 | 0.48232 | 0.48232 | 0.0 | 1.23 Other | | 0.05505 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716244 ave 716244 max 716244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716244 Ave neighs/atom = 179.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.216245331841, Press = -0.664964044972899 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17484.476 -17484.476 -17645.965 -17645.965 312.41113 312.41113 44137.672 44137.672 -1200.3885 -1200.3885 69000 -17483.084 -17483.084 -17645.262 -17645.262 313.74258 313.74258 44111.283 44111.283 497.15486 497.15486 Loop time of 37.9279 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.536 hours/ns, 26.366 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.118 | 37.118 | 37.118 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14322 | 0.14322 | 0.14322 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.54534 | 0.54534 | 0.54534 | 0.0 | 1.44 Other | | 0.1215 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715976 ave 715976 max 715976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715976 Ave neighs/atom = 178.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176844291005, Press = 0.635416710059231 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17483.084 -17483.084 -17645.262 -17645.262 313.74258 313.74258 44111.283 44111.283 497.15486 497.15486 70000 -17487.037 -17487.037 -17649.153 -17649.153 313.62449 313.62449 44132.85 44132.85 -1235.1809 -1235.1809 Loop time of 38.8929 on 1 procs for 1000 steps with 4000 atoms Performance: 2.221 ns/day, 10.804 hours/ns, 25.712 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.272 | 38.272 | 38.272 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11371 | 0.11371 | 0.11371 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39511 | 0.39511 | 0.39511 | 0.0 | 1.02 Other | | 0.1116 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715810 ave 715810 max 715810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715810 Ave neighs/atom = 178.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.159556352062, Press = -1.17129476137354 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17487.037 -17487.037 -17649.153 -17649.153 313.62449 313.62449 44132.85 44132.85 -1235.1809 -1235.1809 71000 -17481.256 -17481.256 -17643.719 -17643.719 314.29543 314.29543 44107.132 44107.132 957.62838 957.62838 Loop time of 39.6881 on 1 procs for 1000 steps with 4000 atoms Performance: 2.177 ns/day, 11.024 hours/ns, 25.196 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.092 | 39.092 | 39.092 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15289 | 0.15289 | 0.15289 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3945 | 0.3945 | 0.3945 | 0.0 | 0.99 Other | | 0.04876 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715432 ave 715432 max 715432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715432 Ave neighs/atom = 178.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.156240021577, Press = 1.16575020005982 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17481.256 -17481.256 -17643.719 -17643.719 314.29543 314.29543 44107.132 44107.132 957.62838 957.62838 72000 -17483.292 -17483.292 -17644.899 -17644.899 312.63785 312.63785 44137.214 44137.214 -928.77443 -928.77443 Loop time of 39.1656 on 1 procs for 1000 steps with 4000 atoms Performance: 2.206 ns/day, 10.879 hours/ns, 25.533 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.524 | 38.524 | 38.524 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1532 | 0.1532 | 0.1532 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46697 | 0.46697 | 0.46697 | 0.0 | 1.19 Other | | 0.02149 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715988 ave 715988 max 715988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715988 Ave neighs/atom = 178.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.164835499418, Press = -0.823405833098908 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17483.292 -17483.292 -17644.899 -17644.899 312.63785 312.63785 44137.214 44137.214 -928.77443 -928.77443 73000 -17481.362 -17481.362 -17646.543 -17646.543 319.5541 319.5541 44114.66 44114.66 238.78442 238.78442 Loop time of 39.5518 on 1 procs for 1000 steps with 4000 atoms Performance: 2.184 ns/day, 10.987 hours/ns, 25.283 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.922 | 38.922 | 38.922 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093539 | 0.093539 | 0.093539 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47494 | 0.47494 | 0.47494 | 0.0 | 1.20 Other | | 0.06154 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715642 ave 715642 max 715642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715642 Ave neighs/atom = 178.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.205083808311, Press = 0.415756229145451 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17481.362 -17481.362 -17646.543 -17646.543 319.5541 319.5541 44114.66 44114.66 238.78442 238.78442 74000 -17482.816 -17482.816 -17645.12 -17645.12 313.98867 313.98867 44127.636 44127.636 -526.10837 -526.10837 Loop time of 39.1849 on 1 procs for 1000 steps with 4000 atoms Performance: 2.205 ns/day, 10.885 hours/ns, 25.520 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.464 | 38.464 | 38.464 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11338 | 0.11338 | 0.11338 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48541 | 0.48541 | 0.48541 | 0.0 | 1.24 Other | | 0.1216 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715602 ave 715602 max 715602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715602 Ave neighs/atom = 178.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.205604562041, Press = -0.441198597526242 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17482.816 -17482.816 -17645.12 -17645.12 313.98867 313.98867 44127.636 44127.636 -526.10837 -526.10837 75000 -17486.576 -17486.576 -17646.963 -17646.963 310.28017 310.28017 44106.242 44106.242 512.06411 512.06411 Loop time of 39.338 on 1 procs for 1000 steps with 4000 atoms Performance: 2.196 ns/day, 10.927 hours/ns, 25.421 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.717 | 38.717 | 38.717 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14345 | | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38502 | 0.38502 | 0.38502 | 0.0 | 0.98 Other | | 0.04154 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715076 ave 715076 max 715076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715076 Ave neighs/atom = 178.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.143712175897, Press = -0.265754895152919 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17461.902 -17461.902 -17635.049 -17635.049 334.96346 334.96346 44129.169 44129.169 1015.4161 1015.4161 76000 -17467.822 -17467.822 -17637.164 -17637.164 327.6027 327.6027 44127.311 44127.311 424.04485 424.04485 Loop time of 37.3798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.311 ns/day, 10.383 hours/ns, 26.752 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.789 | 36.789 | 36.789 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1634 | 0.1634 | 0.1634 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3254 | 0.3254 | 0.3254 | 0.0 | 0.87 Other | | 0.1017 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716436 ave 716436 max 716436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716436 Ave neighs/atom = 179.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.122890314791, Press = 0.654818936376576 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17467.822 -17467.822 -17637.164 -17637.164 327.6027 327.6027 44127.311 44127.311 424.04485 424.04485 77000 -17465.246 -17465.246 -17635.239 -17635.239 328.86385 328.86385 44162.087 44162.087 -883.54484 -883.54484 Loop time of 36.2877 on 1 procs for 1000 steps with 4000 atoms Performance: 2.381 ns/day, 10.080 hours/ns, 27.558 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 | 35.827 | 35.827 | 35.827 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053357 | 0.053357 | 0.053357 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38538 | 0.38538 | 0.38538 | 0.0 | 1.06 Other | | 0.02165 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716742 ave 716742 max 716742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716742 Ave neighs/atom = 179.185 Neighbor list builds = 0 Dangerous builds = 0 44148.1933105604 LAMMPS calculation completed