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 = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000970125 secs Initial system volume: 47241.6366698609 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47241.637 47241.637 3426.0709 3426.0709 1000 -13844.546 -13844.546 -13998.703 -13998.703 298.22729 298.22729 47956.458 47956.458 -1079.0142 -1079.0142 Loop time of 32.9509 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.153 hours/ns, 30.348 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.189 | 32.189 | 32.189 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16611 | 0.16611 | 0.16611 | 0.0 | 0.50 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.55317 | 0.55317 | 0.55317 | 0.0 | 1.68 Other | | 0.04214 | | | 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13844.546 -13844.546 -13998.703 -13998.703 298.22729 298.22729 47956.458 47956.458 -1079.0142 -1079.0142 2000 -13858.443 -13858.443 -14008.138 -14008.138 289.59451 289.59451 47873.803 47873.803 149.943 149.943 Loop time of 35.3804 on 1 procs for 1000 steps with 4000 atoms Performance: 2.442 ns/day, 9.828 hours/ns, 28.264 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.643 | 34.643 | 34.643 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15542 | 0.15542 | 0.15542 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.56033 | 0.56033 | 0.56033 | 0.0 | 1.58 Other | | 0.02194 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564900 ave 564900 max 564900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564900 Ave neighs/atom = 141.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13817.337 -13817.337 -13987.681 -13987.681 329.54258 329.54258 47989.947 47989.947 -630.30705 -630.30705 3000 -13806.479 -13806.479 -13977.416 -13977.416 330.68937 330.68937 48035.359 48035.359 -824.13853 -824.13853 Loop time of 35.6899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.421 ns/day, 9.914 hours/ns, 28.019 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.894 | 34.894 | 34.894 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16471 | 0.16471 | 0.16471 | 0.0 | 0.46 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.54885 | 0.54885 | 0.54885 | 0.0 | 1.54 Other | | 0.08223 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565364 ave 565364 max 565364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565364 Ave neighs/atom = 141.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13806.479 -13806.479 -13977.416 -13977.416 330.68937 330.68937 48035.359 48035.359 -824.13853 -824.13853 4000 -13817.179 -13817.179 -13985.606 -13985.606 325.83331 325.83331 47969.732 47969.732 229.34734 229.34734 Loop time of 35.6701 on 1 procs for 1000 steps with 4000 atoms Performance: 2.422 ns/day, 9.908 hours/ns, 28.035 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.874 | 34.874 | 34.874 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27573 | 0.27573 | 0.27573 | 0.0 | 0.77 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43808 | 0.43808 | 0.43808 | 0.0 | 1.23 Other | | 0.08205 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566032 ave 566032 max 566032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566032 Ave neighs/atom = 141.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13817.179 -13817.179 -13985.606 -13985.606 325.83331 325.83331 47969.732 47969.732 229.34734 229.34734 5000 -13806.656 -13806.656 -13981.335 -13981.335 337.92974 337.92974 47957.501 47957.501 1138.6983 1138.6983 Loop time of 35.1914 on 1 procs for 1000 steps with 4000 atoms Performance: 2.455 ns/day, 9.775 hours/ns, 28.416 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.368 | 34.368 | 34.368 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19497 | 0.19497 | 0.19497 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.60653 | 0.60653 | 0.60653 | 0.0 | 1.72 Other | | 0.02207 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565408 ave 565408 max 565408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565408 Ave neighs/atom = 141.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.576379910261, Press = -49.3700757070289 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13806.656 -13806.656 -13981.335 -13981.335 337.92974 337.92974 47957.501 47957.501 1138.6983 1138.6983 6000 -13815.255 -13815.255 -13983.671 -13983.671 325.81142 325.81142 47984.342 47984.342 -46.381249 -46.381249 Loop time of 34.1175 on 1 procs for 1000 steps with 4000 atoms Performance: 2.532 ns/day, 9.477 hours/ns, 29.310 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 | 33.37 | 33.37 | 33.37 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2545 | 0.2545 | 0.2545 | 0.0 | 0.75 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45105 | 0.45105 | 0.45105 | 0.0 | 1.32 Other | | 0.04206 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566188 ave 566188 max 566188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566188 Ave neighs/atom = 141.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.17367270206, Press = 52.9300118576437 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13815.255 -13815.255 -13983.671 -13983.671 325.81142 325.81142 47984.342 47984.342 -46.381249 -46.381249 7000 -13809.037 -13809.037 -13982.056 -13982.056 334.71759 334.71759 48073.517 48073.517 -2447.9237 -2447.9237 Loop time of 35.0299 on 1 procs for 1000 steps with 4000 atoms Performance: 2.466 ns/day, 9.731 hours/ns, 28.547 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.231 | 34.231 | 34.231 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11473 | 0.11473 | 0.11473 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.6024 | 0.6024 | 0.6024 | 0.0 | 1.72 Other | | 0.08197 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56577 ave 564804 max 564804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564804 Ave neighs/atom = 141.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383049360366, Press = -33.4963027471217 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13873.78 -13873.78 -14016.862 -14016.862 276.80226 276.80226 47844.979 47844.979 12.459733 12.459733 8000 -13875.931 -13875.931 -14017.132 -14017.132 273.16399 273.16399 47902.294 47902.294 -1738.7263 -1738.7263 Loop time of 35.1158 on 1 procs for 1000 steps with 4000 atoms Performance: 2.460 ns/day, 9.754 hours/ns, 28.477 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.454 | 34.454 | 34.454 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19468 | 0.19468 | 0.19468 | 0.0 | 0.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42544 | 0.42544 | 0.42544 | 0.0 | 1.21 Other | | 0.04194 | | | 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: 564402 ave 564402 max 564402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564402 Ave neighs/atom = 141.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.882354709937, Press = -2.51861498389912 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13875.931 -13875.931 -14017.132 -14017.132 273.16399 273.16399 47902.294 47902.294 -1738.7263 -1738.7263 9000 -13875.891 -13875.891 -14015.444 -14015.444 269.97299 269.97299 47881.351 47881.351 -1026.8239 -1026.8239 Loop time of 35.3675 on 1 procs for 1000 steps with 4000 atoms Performance: 2.443 ns/day, 9.824 hours/ns, 28.275 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.58 | 34.58 | 34.58 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13485 | 0.13485 | 0.13485 | 0.0 | 0.38 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.61074 | 0.61074 | 0.61074 | 0.0 | 1.73 Other | | 0.04201 | | | 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: 564144 ave 564144 max 564144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564144 Ave neighs/atom = 141.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.96082487585, Press = 7.55584111198197 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13875.891 -13875.891 -14015.444 -14015.444 269.97299 269.97299 47881.351 47881.351 -1026.8239 -1026.8239 10000 -13873.962 -13873.962 -14015.21 -14015.21 273.2557 273.2557 47823.818 47823.818 776.19609 776.19609 Loop time of 32.9982 on 1 procs for 1000 steps with 4000 atoms Performance: 2.618 ns/day, 9.166 hours/ns, 30.305 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 | 32.178 | 32.178 | 32.178 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23466 | 0.23466 | 0.23466 | 0.0 | 0.71 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.4624 | 0.4624 | 0.4624 | 0.0 | 1.40 Other | | 0.1233 | | | 0.37 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: 564506 ave 564506 max 564506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564506 Ave neighs/atom = 141.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.945803494801, Press = 4.04804645648059 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13873.962 -13873.962 -14015.21 -14015.21 273.2557 273.2557 47823.818 47823.818 776.19609 776.19609 11000 -13877.76 -13877.76 -14017.875 -14017.875 271.06235 271.06235 47802.372 47802.372 1057.6904 1057.6904 Loop time of 33.7893 on 1 procs for 1000 steps with 4000 atoms Performance: 2.557 ns/day, 9.386 hours/ns, 29.595 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 | 33.022 | 33.022 | 33.022 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19465 | 0.19465 | 0.19465 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51084 | 0.51084 | 0.51084 | 0.0 | 1.51 Other | | 0.06197 | | | 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: 564440 ave 564440 max 564440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564440 Ave neighs/atom = 141.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.811442568843, Press = 0.815245015964328 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13877.76 -13877.76 -14017.875 -14017.875 271.06235 271.06235 47802.372 47802.372 1057.6904 1057.6904 12000 -13876.401 -13876.401 -14018.506 -14018.506 274.9126 274.9126 47830.225 47830.225 291.68277 291.68277 Loop time of 32.3911 on 1 procs for 1000 steps with 4000 atoms Performance: 2.667 ns/day, 8.998 hours/ns, 30.873 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.85 | 31.85 | 31.85 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11448 | 0.11448 | 0.11448 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3848 | 0.3848 | 0.3848 | 0.0 | 1.19 Other | | 0.04189 | | | 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: 564410 ave 564410 max 564410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564410 Ave neighs/atom = 141.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.986239412051, Press = -4.11719246466211 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13876.401 -13876.401 -14018.506 -14018.506 274.9126 274.9126 47830.225 47830.225 291.68277 291.68277 13000 -13871.553 -13871.553 -14015.259 -14015.259 278.00811 278.00811 47943.687 47943.687 -2738.4377 -2738.4377 Loop time of 32.0302 on 1 procs for 1000 steps with 4000 atoms Performance: 2.697 ns/day, 8.897 hours/ns, 31.221 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 | 31.403 | 31.403 | 31.403 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13435 | 0.13435 | 0.13435 | 0.0 | 0.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.45041 | 0.45041 | 0.45041 | 0.0 | 1.41 Other | | 0.04202 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564280 ave 564280 max 564280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564280 Ave neighs/atom = 141.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.086844530739, Press = -2.27554305533172 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13871.553 -13871.553 -14015.259 -14015.259 278.00811 278.00811 47943.687 47943.687 -2738.4377 -2738.4377 14000 -13875.546 -13875.546 -14017.459 -14017.459 274.53944 274.53944 47881.535 47881.535 -1126.7252 -1126.7252 Loop time of 32.2866 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.969 hours/ns, 30.973 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 | 31.608 | 31.608 | 31.608 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054466 | 0.054466 | 0.054466 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56219 | 0.56219 | 0.56219 | 0.0 | 1.74 Other | | 0.06208 | | | 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: 564126 ave 564126 max 564126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564126 Ave neighs/atom = 141.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254410570695, Press = 7.3162164656099 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_P_metal 14000 -13810.433 -13810.433 -13984.003 -13984.003 335.78239 335.78239 47929.165 47929.165 1656.3447 1656.3447 15000 -13810.722 -13810.722 -13985.773 -13985.773 338.64837 338.64837 48003.136 48003.136 -690.16749 -690.16749 Loop time of 33.1103 on 1 procs for 1000 steps with 4000 atoms Performance: 2.609 ns/day, 9.197 hours/ns, 30.202 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.437 | 32.437 | 32.437 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12977 | 0.12977 | 0.12977 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50124 | 0.50124 | 0.50124 | 0.0 | 1.51 Other | | 0.04215 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566382 ave 566382 max 566382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566382 Ave neighs/atom = 141.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.494057273049, Press = 2.63985251576353 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13810.722 -13810.722 -13985.773 -13985.773 338.64837 338.64837 48003.136 48003.136 -690.16749 -690.16749 16000 -13808.2 -13808.2 -13981.227 -13981.227 334.7326 334.7326 48015.789 48015.789 -589.63784 -589.63784 Loop time of 32.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 2.659 ns/day, 9.027 hours/ns, 30.772 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.788 | 31.788 | 31.788 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1946 | 0.1946 | 0.1946 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43302 | 0.43302 | 0.43302 | 0.0 | 1.33 Other | | 0.08181 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565786 ave 565786 max 565786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565786 Ave neighs/atom = 141.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.312187493616, Press = 1.04146237990701 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13808.2 -13808.2 -13981.227 -13981.227 334.7326 334.7326 48015.789 48015.789 -589.63784 -589.63784 17000 -13814.07 -13814.07 -13983.663 -13983.663 328.08927 328.08927 47982.963 47982.963 -6.6804797 -6.6804797 Loop time of 32.7399 on 1 procs for 1000 steps with 4000 atoms Performance: 2.639 ns/day, 9.094 hours/ns, 30.544 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.112 | 32.112 | 32.112 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11464 | 0.11464 | 0.11464 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49128 | 0.49128 | 0.49128 | 0.0 | 1.50 Other | | 0.02175 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565514 ave 565514 max 565514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565514 Ave neighs/atom = 141.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.342473274948, Press = -2.13347462808212 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13814.07 -13814.07 -13983.663 -13983.663 328.08927 328.08927 47982.963 47982.963 -6.6804797 -6.6804797 18000 -13810.757 -13810.757 -13982.765 -13982.765 332.76105 332.76105 47947.15 47947.15 1196.3515 1196.3515 Loop time of 31.7655 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.824 hours/ns, 31.481 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 | 31.088 | 31.088 | 31.088 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24503 | 0.24503 | 0.24503 | 0.0 | 0.77 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39083 | 0.39083 | 0.39083 | 0.0 | 1.23 Other | | 0.0418 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565716 ave 565716 max 565716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565716 Ave neighs/atom = 141.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.28283645554, Press = -3.29141279569351 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13810.757 -13810.757 -13982.765 -13982.765 332.76105 332.76105 47947.15 47947.15 1196.3515 1196.3515 19000 -13807.156 -13807.156 -13981.641 -13981.641 337.55253 337.55253 47922.383 47922.383 2091.8067 2091.8067 Loop time of 32.9935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.619 ns/day, 9.165 hours/ns, 30.309 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.295 | 32.295 | 32.295 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19495 | 0.19495 | 0.19495 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44134 | 0.44134 | 0.44134 | 0.0 | 1.34 Other | | 0.06185 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566286 ave 566286 max 566286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566286 Ave neighs/atom = 141.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.260656127664, Press = 4.08132439360226 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13807.156 -13807.156 -13981.641 -13981.641 337.55253 337.55253 47922.383 47922.383 2091.8067 2091.8067 20000 -13813.121 -13813.121 -13984.682 -13984.682 331.89635 331.89635 48027.846 48027.846 -1311.2334 -1311.2334 Loop time of 33.0523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.614 ns/day, 9.181 hours/ns, 30.255 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.304 | 32.304 | 32.304 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15494 | 0.15494 | 0.15494 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54085 | 0.54085 | 0.54085 | 0.0 | 1.64 Other | | 0.05231 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566316 ave 566316 max 566316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566316 Ave neighs/atom = 141.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.288112364691, Press = 1.65768414208583 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13813.121 -13813.121 -13984.682 -13984.682 331.89635 331.89635 48027.846 48027.846 -1311.2334 -1311.2334 21000 -13812.634 -13812.634 -13985.351 -13985.351 334.13449 334.13449 47997.369 47997.369 -518.05618 -518.05618 Loop time of 31.914 on 1 procs for 1000 steps with 4000 atoms Performance: 2.707 ns/day, 8.865 hours/ns, 31.334 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 | 31.326 | 31.326 | 31.326 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1549 | 0.1549 | 0.1549 | 0.0 | 0.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39108 | 0.39108 | 0.39108 | 0.0 | 1.23 Other | | 0.04199 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565184 ave 565184 max 565184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565184 Ave neighs/atom = 141.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.153410120118, Press = -1.03863189763274 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13812.634 -13812.634 -13985.351 -13985.351 334.13449 334.13449 47997.369 47997.369 -518.05618 -518.05618 22000 -13812.619 -13812.619 -13985.719 -13985.719 334.87404 334.87404 47957.61 47957.61 586.94455 586.94455 Loop time of 32.9162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.625 ns/day, 9.143 hours/ns, 30.380 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.164 | 32.164 | 32.164 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19689 | 0.19689 | 0.19689 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49318 | 0.49318 | 0.49318 | 0.0 | 1.50 Other | | 0.06196 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565384 ave 565384 max 565384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565384 Ave neighs/atom = 141.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.172065658868, Press = -1.90607662798314 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13812.619 -13812.619 -13985.719 -13985.719 334.87404 334.87404 47957.61 47957.61 586.94455 586.94455 23000 -13809.589 -13809.589 -13983.249 -13983.249 335.95693 335.95693 47983.347 47983.347 161.47298 161.47298 Loop time of 32.3524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.987 hours/ns, 30.910 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.74 | 31.74 | 31.74 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13544 | 0.13544 | 0.13544 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43379 | 0.43379 | 0.43379 | 0.0 | 1.34 Other | | 0.04272 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566030 ave 566030 max 566030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566030 Ave neighs/atom = 141.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.04583523529, Press = 0.557077141286482 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13809.589 -13809.589 -13983.249 -13983.249 335.95693 335.95693 47983.347 47983.347 161.47298 161.47298 24000 -13808.936 -13808.936 -13984.806 -13984.806 340.23404 340.23404 48011.391 48011.391 -744.00019 -744.00019 Loop time of 32.1888 on 1 procs for 1000 steps with 4000 atoms Performance: 2.684 ns/day, 8.941 hours/ns, 31.067 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 | 31.663 | 31.663 | 31.663 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11449 | 0.11449 | 0.11449 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36944 | 0.36944 | 0.36944 | 0.0 | 1.15 Other | | 0.04166 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565546 ave 565546 max 565546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565546 Ave neighs/atom = 141.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.972813344185, Press = 0.82584789163095 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13808.936 -13808.936 -13984.806 -13984.806 340.23404 340.23404 48011.391 48011.391 -744.00019 -744.00019 25000 -13807.891 -13807.891 -13982.403 -13982.403 337.60372 337.60372 48054.931 48054.931 -1839.066 -1839.066 Loop time of 30.9252 on 1 procs for 1000 steps with 4000 atoms Performance: 2.794 ns/day, 8.590 hours/ns, 32.336 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 | 30.25 | 30.25 | 30.25 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095145 | 0.095145 | 0.095145 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53772 | 0.53772 | 0.53772 | 0.0 | 1.74 Other | | 0.04192 | | | 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: 565120 ave 565120 max 565120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565120 Ave neighs/atom = 141.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.952076092475, Press = -1.13537201074234 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13807.891 -13807.891 -13982.403 -13982.403 337.60372 337.60372 48054.931 48054.931 -1839.066 -1839.066 26000 -13813.828 -13813.828 -13983.123 -13983.123 327.51205 327.51205 47954.57 47954.57 904.95493 904.95493 Loop time of 31.957 on 1 procs for 1000 steps with 4000 atoms Performance: 2.704 ns/day, 8.877 hours/ns, 31.292 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.374 | 31.374 | 31.374 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12886 | 0.12886 | 0.12886 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37044 | 0.37044 | 0.37044 | 0.0 | 1.16 Other | | 0.08318 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565192 ave 565192 max 565192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565192 Ave neighs/atom = 141.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9863449387, Press = -3.74538088253502 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13813.828 -13813.828 -13983.123 -13983.123 327.51205 327.51205 47954.57 47954.57 904.95493 904.95493 27000 -13806.548 -13806.548 -13980.912 -13980.912 337.31871 337.31871 47945.423 47945.423 1532.8483 1532.8483 Loop time of 31.6401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.789 hours/ns, 31.605 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.001 | 31.001 | 31.001 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11447 | 0.11447 | 0.11447 | 0.0 | 0.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.46213 | 0.46213 | 0.46213 | 0.0 | 1.46 Other | | 0.06198 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566070 ave 566070 max 566070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566070 Ave neighs/atom = 141.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.124177342809, Press = 0.882471664489886 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13806.548 -13806.548 -13980.912 -13980.912 337.31871 337.31871 47945.423 47945.423 1532.8483 1532.8483 28000 -13814.732 -13814.732 -13985.173 -13985.173 329.73001 329.73001 47973.878 47973.878 134.21326 134.21326 Loop time of 31.6485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.730 ns/day, 8.791 hours/ns, 31.597 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 | 31.03 | 31.03 | 31.03 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13499 | 0.13499 | 0.13499 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44151 | 0.44151 | 0.44151 | 0.0 | 1.40 Other | | 0.04205 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566374 ave 566374 max 566374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566374 Ave neighs/atom = 141.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.086479328106, Press = 2.14303522306391 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13814.732 -13814.732 -13985.173 -13985.173 329.73001 329.73001 47973.878 47973.878 134.21326 134.21326 29000 -13813.387 -13813.387 -13983.636 -13983.636 329.35725 329.35725 48010.625 48010.625 -732.91337 -732.91337 Loop time of 31.0696 on 1 procs for 1000 steps with 4000 atoms Performance: 2.781 ns/day, 8.630 hours/ns, 32.186 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 | 30.422 | 30.422 | 30.422 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41168 | 0.41168 | 0.41168 | 0.0 | 1.33 Other | 0.04197 | | | 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: 564540 ave 564540 max 564540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564540 Ave neighs/atom = 141.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.855514498703, Press = 0.0731705739469529 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13874.283 -13874.283 -14016.121 -14016.121 274.39374 274.39374 47799.872 47799.872 1369.9751 1369.9751 30000 -13873.504 -13873.504 -14014.563 -14014.563 272.88767 272.88767 47858.99 47858.99 -233.61969 -233.61969 Loop time of 29.7834 on 1 procs for 1000 steps with 4000 atoms Performance: 2.901 ns/day, 8.273 hours/ns, 33.576 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 | 29.385 | 29.385 | 29.385 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10447 | 0.10447 | 0.10447 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27175 | 0.27175 | 0.27175 | 0.0 | 0.91 Other | | 0.02196 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564722 ave 564722 max 564722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564722 Ave neighs/atom = 141.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.933089097263, Press = -2.16070380049248 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13873.504 -13873.504 -14014.563 -14014.563 272.88767 272.88767 47858.99 47858.99 -233.61969 -233.61969 31000 -13873.021 -13873.021 -14014.998 -14014.998 274.66311 274.66311 47903.752 47903.752 -1570.7901 -1570.7901 Loop time of 29.9531 on 1 procs for 1000 steps with 4000 atoms Performance: 2.885 ns/day, 8.320 hours/ns, 33.386 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 | 29.143 | 29.143 | 29.143 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17496 | 0.17496 | 0.17496 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.57316 | 0.57316 | 0.57316 | 0.0 | 1.91 Other | | 0.06227 | | | 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: 564306 ave 564306 max 564306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564306 Ave neighs/atom = 141.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911643547159, Press = 0.246984891748732 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13873.021 -13873.021 -14014.998 -14014.998 274.66311 274.66311 47903.752 47903.752 -1570.7901 -1570.7901 32000 -13875.802 -13875.802 -14016.131 -14016.131 271.47583 271.47583 47853.152 47853.152 -207.60988 -207.60988 Loop time of 28.1602 on 1 procs for 1000 steps with 4000 atoms Performance: 3.068 ns/day, 7.822 hours/ns, 35.511 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.425 | 27.425 | 27.425 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1546 | 0.1546 | 0.1546 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52866 | 0.52866 | 0.52866 | 0.0 | 1.88 Other | | 0.05227 | | | 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: 564286 ave 564286 max 564286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564286 Ave neighs/atom = 141.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890469535906, Press = 2.12244837328716 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13875.802 -13875.802 -14016.131 -14016.131 271.47583 271.47583 47853.152 47853.152 -207.60988 -207.60988 33000 -13876.744 -13876.744 -14018.2 -14018.2 273.65699 273.65699 47786.359 47786.359 1572.8289 1572.8289 Loop time of 28.243 on 1 procs for 1000 steps with 4000 atoms Performance: 3.059 ns/day, 7.845 hours/ns, 35.407 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 | 27.697 | 27.697 | 27.697 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14399 | 0.14399 | 0.14399 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36 | 0.36 | 0.36 | 0.0 | 1.27 Other | | 0.04197 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564490 ave 564490 max 564490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564490 Ave neighs/atom = 141.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844530703363, Press = 0.975916818829505 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13876.744 -13876.744 -14018.2 -14018.2 273.65699 273.65699 47786.359 47786.359 1572.8289 1572.8289 34000 -13874.84 -13874.84 -14016.769 -14016.769 274.57161 274.57161 47830.974 47830.974 416.83174 416.83174 Loop time of 28.8762 on 1 procs for 1000 steps with 4000 atoms Performance: 2.992 ns/day, 8.021 hours/ns, 34.631 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 | 28.144 | 28.144 | 28.144 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11487 | 0.11487 | 0.11487 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59575 | 0.59575 | 0.59575 | 0.0 | 2.06 Other | | 0.0218 | | | 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: 564856 ave 564856 max 564856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564856 Ave neighs/atom = 141.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883638583154, Press = -0.933901523978834 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13874.84 -13874.84 -14016.769 -14016.769 274.57161 274.57161 47830.974 47830.974 416.83174 416.83174 35000 -13870.785 -13870.785 -14013.973 -14013.973 277.00774 277.00774 47861.381 47861.381 -173.87357 -173.87357 Loop time of 28.8326 on 1 procs for 1000 steps with 4000 atoms Performance: 2.997 ns/day, 8.009 hours/ns, 34.683 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 | 28.344 | 28.344 | 28.344 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11508 | 0.11508 | 0.11508 | 0.0 | 0.40 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35175 | 0.35175 | 0.35175 | 0.0 | 1.22 Other | | 0.02192 | | | 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: 564392 ave 564392 max 564392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564392 Ave neighs/atom = 141.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90219929284, Press = -0.0573065009829251 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13870.785 -13870.785 -14013.973 -14013.973 277.00774 277.00774 47861.381 47861.381 -173.87357 -173.87357 36000 -13877.965 -13877.965 -14019.079 -14019.079 272.99414 272.99414 47850.718 47850.718 -520.62845 -520.62845 Loop time of 28.9314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.986 ns/day, 8.037 hours/ns, 34.564 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.295 | 28.295 | 28.295 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45273 | 0.45273 | 0.45273 | 0.0 | 1.56 Other | | 0.06198 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564660 ave 564660 max 564660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564660 Ave neighs/atom = 141.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.946344904178, Press = 0.49416996890709 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13877.965 -13877.965 -14019.079 -14019.079 272.99414 272.99414 47850.718 47850.718 -520.62845 -520.62845 37000 -13875.46 -13875.46 -14015.873 -14015.873 271.63974 271.63974 47841.239 47841.239 179.52729 179.52729 Loop time of 29.5561 on 1 procs for 1000 steps with 4000 atoms Performance: 2.923 ns/day, 8.210 hours/ns, 33.834 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.068 | 29.068 | 29.068 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13393 | 0.13393 | 0.13393 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29197 | 0.29197 | 0.29197 | 0.0 | 0.99 Other | | 0.06229 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564530 ave 564530 max 564530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564530 Ave neighs/atom = 141.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.933611939944, Press = 1.02642068285924 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13875.46 -13875.46 -14015.873 -14015.873 271.63974 271.63974 47841.239 47841.239 179.52729 179.52729 38000 -13875.204 -13875.204 -14015.565 -14015.565 271.53684 271.53684 47807.021 47807.021 1219.0212 1219.0212 Loop time of 27.3736 on 1 procs for 1000 steps with 4000 atoms Performance: 3.156 ns/day, 7.604 hours/ns, 36.532 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.678 | 26.678 | 26.678 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11177 | 0.11177 | 0.11177 | 0.0 | 0.41 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.51212 | 0.51212 | 0.51212 | 0.0 | 1.87 Other | | 0.07191 | | | 0.26 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: 564418 ave 564418 max 564418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564418 Ave neighs/atom = 141.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.93185287668, Press = 0.0822861890366698 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13875.204 -13875.204 -14015.565 -14015.565 271.53684 271.53684 47807.021 47807.021 1219.0212 1219.0212 39000 -13872.742 -13872.742 -14014.57 -14014.57 274.37538 274.37538 47858.62 47858.62 -270.87795 -270.87795 Loop time of 26.1891 on 1 procs for 1000 steps with 4000 atoms Performance: 3.299 ns/day, 7.275 hours/ns, 38.184 timesteps/s 45.4% CPU use with 1 MPI taskspenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.537 | 25.537 | 25.537 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16551 | 0.16551 | 0.16551 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42152 | 0.42152 | 0.42152 | 0.0 | 1.61 Other | | 0.06176 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564816 ave 564816 max 564816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564816 Ave neighs/atom = 141.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.278056994243, Press = 0.288609732461368 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13835.108 -13835.108 -13997.785 -13997.785 314.70935 314.70935 47928.702 47928.702 18.439745 18.439745 40000 -13827.542 -13827.542 -13990.835 -13990.835 315.90227 315.90227 47920.051 47920.051 1019.5529 1019.5529 Loop time of 25.317 on 1 procs for 1000 steps with 4000 atoms Performance: 3.413 ns/day, 7.032 hours/ns, 39.499 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.769 | 24.769 | 24.769 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15456 | 0.15456 | 0.15456 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35198 | 0.35198 | 0.35198 | 0.0 | 1.39 Other | | 0.04176 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565272 ave 565272 max 565272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565272 Ave neighs/atom = 141.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.289070004686, Press = 2.04642174970022 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13827.542 -13827.542 -13990.835 -13990.835 315.90227 315.90227 47920.051 47920.051 1019.5529 1019.5529 41000 -13831.798 -13831.798 -13995.021 -13995.021 315.76528 315.76528 48001.273 48001.273 -1903.1097 -1903.1097 Loop time of 26.3813 on 1 procs for 1000 steps with 4000 atoms Performance: 3.275 ns/day, 7.328 hours/ns, 37.906 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.906 | 25.906 | 25.906 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08674 | 0.08674 | 0.08674 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33718 | 0.33718 | 0.33718 | 0.0 | 1.28 Other | | 0.05186 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565624 ave 565624 max 565624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565624 Ave neighs/atom = 141.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.263566732929, Press = 1.06272002035344 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13831.798 -13831.798 -13995.021 -13995.021 315.76528 315.76528 48001.273 48001.273 -1903.1097 -1903.1097 42000 -13837.306 -13837.306 -13998.33 -13998.33 311.51243 311.51243 47870.058 47870.058 1595.2027 1595.2027 Loop time of 27.858 on 1 procs for 1000 steps with 4000 atoms Performance: 3.101 ns/day, 7.738 hours/ns, 35.896 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.27 | 27.27 | 27.27 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39155 | 0.39155 | 0.39155 | 0.0 | 1.41 Other | | 0.04197 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565136 ave 565136 max 565136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565136 Ave neighs/atom = 141.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.236538684698, Press = -0.632456241177002 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13837.306 -13837.306 -13998.33 -13998.33 311.51243 311.51243 47870.058 47870.058 1595.2027 1595.2027 43000 -13832.006 -13832.006 -13994.218 -13994.218 313.80982 313.80982 47952.185 47952.185 -401.79069 -401.79069 Loop time of 29.3822 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.162 hours/ns, 34.034 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.738 | 28.738 | 28.738 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14709 | 0.14709 | 0.14709 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47446 | 0.47446 | 0.47446 | 0.0 | 1.61 Other | | 0.02225 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565448 ave 565448 max 565448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565448 Ave neighs/atom = 141.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181826309737, Press = 2.32056776061461 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13832.006 -13832.006 -13994.218 -13994.218 313.80982 313.80982 47952.185 47952.185 -401.79069 -401.79069 44000 -13840.042 -13840.042 -13996.739 -13996.739 303.13985 303.13985 47933.302 47933.302 -195.07474 -195.07474 Loop time of 26.7141 on 1 procs for 1000 steps with 4000 atoms Performance: 3.234 ns/day, 7.421 hours/ns, 37.433 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.084 | 26.084 | 26.084 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13462 | 0.13462 | 0.13462 | 0.0 | 0.50 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.47295 | 0.47295 | 0.47295 | 0.0 | 1.77 Other | | 0.02216 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565268 ave 565268 max 565268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565268 Ave neighs/atom = 141.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.141668091773, Press = 0.453205678897681 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13840.042 -13840.042 -13996.739 -13996.739 303.13985 303.13985 47933.302 47933.302 -195.07474 -195.07474 45000 -13831.871 -13831.871 -13994.931 -13994.931 315.4507 315.4507 47915.039 47915.039 698.86836 698.86836 Loop time of 28.7795 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.994 hours/ns, 34.747 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.14 | 28.14 | 28.14 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074371 | 0.074371 | 0.074371 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54315 | 0.54315 | 0.54315 | 0.0 | 1.89 Other | | 0.02185 | | | 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: 565150 ave 565150 max 565150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565150 Ave neighs/atom = 141.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.119843149176, Press = 0.951074889213961 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13831.871 -13831.871 -13994.931 -13994.931 315.4507 315.4507 47915.039 47915.039 698.86836 698.86836 46000 -13831.641 -13831.641 -13996.743 -13996.743 319.40088 319.40088 47989.55 47989.55 -1606.3189 -1606.3189 Loop time of 27.2616 on 1 procs for 1000 steps with 4000 atoms Performance: 3.169 ns/day, 7.573 hours/ns, 36.682 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.704 | 26.704 | 26.704 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16421 | 0.16421 | 0.16421 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35141 | 0.35141 | 0.35141 | 0.0 | 1.29 Other | | 0.04194 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565378 ave 565378 max 565378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565378 Ave neighs/atom = 141.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.104119028388, Press = 0.817795385009371 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13831.641 -13831.641 -13996.743 -13996.743 319.40088 319.40088 47989.55 47989.55 -1606.3189 -1606.3189 47000 -13837.792 -13837.792 -13998.166 -13998.166 310.25612 310.25612 47871.797 47871.797 1608.172 1608.172 Loop time of 25.5911 on 1 procs for 1000 steps with 4000 atoms Performance: 3.376 ns/day, 7.109 hours/ns, 39.076 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.036 | 25.036 | 25.036 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14495 | 0.14495 | 0.14495 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37317 | 0.37317 | 0.37317 | 0.0 | 1.46 Other | | 0.03681 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564798 ave 564798 max 564798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564798 Ave neighs/atom = 141.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.08904976019, Press = 0.223968941560513 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13837.792 -13837.792 -13998.166 -13998.166 310.25612 310.25612 47871.797 47871.797 1608.172 1608.172 48000 -13832.563 -13832.563 -13991.757 -13991.757 307.97138 307.97138 47954.416 47954.416 -220.53316 -220.53316 Loop time of 26.0981 on 1 procs for 1000 steps with 4000 atoms Performance: 3.311 ns/day, 7.249 hours/ns, 38.317 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.55 | 25.55 | 25.55 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11445 | 0.11445 | 0.11445 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.392 | 0.392 | 0.392 | 0.0 | 1.50 Other | | 0.0418 | | | 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: 565288 ave 565288 max 565288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565288 Ave neighs/atom = 141.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.042679003234, Press = 2.0793537949511 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13832.563 -13832.563 -13991.757 -13991.757 307.97138 307.97138 47954.416 47954.416 -220.53316 -220.53316 49000 -13829.578 -13829.578 -13993.89 -13993.89 317.87394 317.87394 47991.94 47991.94 -1434.1711 -1434.1711 Loop time of 26.333 on 1 procs for 1000 steps with 4000 atoms Performance: 3.281 ns/day, 7.315 hours/ns, 37.975 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.62 | 25.62 | 25.62 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14541 | 0.14541 | 0.14541 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.53435 | 0.53435 | 0.53435 | 0.0 | 2.03 Other | | 0.03292 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565172 ave 565172 max 565172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565172 Ave neighs/atom = 141.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033515316402, Press = -1.4044799996219 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13829.578 -13829.578 -13993.89 -13993.89 317.87394 317.87394 47991.94 47991.94 -1434.1711 -1434.1711 50000 -13830.432 -13830.432 -13993.317 -13993.317 315.11206 315.11206 47897.388 47897.388 1367.9645 1367.9645 Loop time of 26.2021 on 1 procs for 1000 steps with 4000 atoms Performance: 3.297 ns/day, 7.278 hours/ns, 38.165 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.665 | 25.665 | 25.665 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13426 | 0.13426 | 0.13426 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3812 | 0.3812 | 0.3812 | 0.0 | 1.45 Other | | 0.02175 | | | 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: 564950 ave 564950 max 564950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564950 Ave neighs/atom = 141.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.086411190394, Press = 1.72157747392144 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13830.432 -13830.432 -13993.317 -13993.317 315.11206 315.11206 47897.388 47897.388 1367.9645 1367.9645 51000 -13833.852 -13833.852 -13995.825 -13995.825 313.34756 313.34756 47976.171 47976.171 -1224.7235 -1224.7235 Loop time of 26.5276 on 1 procs for 1000 steps with 4000 atoms Performance: 3.257 ns/day, 7.369 hours/ns, 37.697 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.872 | 25.872 | 25.872 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11997 | 0.11997 | 0.11997 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47244 | 0.47244 | 0.47244 | 0.0 | 1.78 Other | | 0.06284 | | | 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: 565920 ave 565920 max 565920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565920 Ave neighs/atom = 141.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.077645557694, Press = 1.4643465277826 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13833.852 -13833.852 -13995.825 -13995.825 313.34756 313.34756 47976.171 47976.171 -1224.7235 -1224.7235 52000 -13835.588 -13835.588 -13996.035 -13996.035 310.39487 310.39487 47931.062 47931.062 -31.248097 -31.248097 Loop time of 27.8311 on 1 procs for 1000 steps with 4000 atoms Performance: 3.104 ns/day, 7.731 hours/ns, 35.931 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.434 | 27.434 | 27.434 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07404 | 0.07404 | 0.07404 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30126 | 0.30126 | 0.30126 | 0.0 | 1.08 Other | | 0.0217 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565462 ave 565462 max 565462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565462 Ave neighs/atom = 141.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.055182825353, Press = 0.34336473673981 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13835.588 -13835.588 -13996.035 -13996.035 310.39487 310.39487 47931.062 47931.062 -31.248097 -31.248097 53000 -13833.617 -13833.617 -13995.13 -13995.13 312.45875 312.45875 47939.44 47939.44 -112.53737 -112.53737 Loop time of 27.8109 on 1 procs for 1000 steps with 4000 atoms Performance: 3.107 ns/day, 7.725 hours/ns, 35.957 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.305 | 27.305 | 27.305 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13428 | 0.13428 | 0.13428 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31658 | 0.31658 | 0.31658 | 0.0 | 1.14 Other | | 0.05466 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565644 ave 565644 max 565644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565644 Ave neighs/atom = 141.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.01340 Dangerous builds = 0 flag: Temp = 252.848670105779, Press = -0.737816844116038 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13896.585 -13896.585 -14028.061 -14028.061 254.35027 254.35027 47817.11 47817.11 -592.45388 -592.45388 54000 -13891.849 -13891.849 -14023.545 -14023.545 254.77532 254.77532 47850.797 47850.797 -1107.1803 -1107.1803 Loop time of 28.2043 on 1 procs for 1000 steps with 4000 atoms Performance: 3.063 ns/day, 7.835 hours/ns, 35.456 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.653 | 27.653 | 27.653 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11455 | 0.11455 | 0.11455 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39412 | 0.39412 | 0.39412 | 0.0 | 1.40 Other | | 0.04247 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563982 ave 563982 max 563982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563982 Ave neighs/atom = 140.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.894559442689, Press = -0.528430268105039 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13891.849 -13891.849 -14023.545 -14023.545 254.77532 254.77532 47850.797 47850.797 -1107.1803 -1107.1803 55000 -13895.858 -13895.858 -14025.435 -14025.435 250.67569 250.67569 47832.019 47832.019 -837.11912 -837.11912 Loop time of 27.251 on 1 procs for 1000 steps with 4000 atoms Performance: 3.171 ns/day, 7.570 hours/ns, 36.696 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.784 | 26.784 | 26.784 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093951 | 0.093951 | 0.093951 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33083 | 0.33083 | 0.33083 | 0.0 | 1.21 Other | | 0.04198 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563934 ave 563934 max 563934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563934 Ave neighs/atom = 140.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881905437211, Press = -0.45865109464138 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13895.858 -13895.858 -14025.435 -14025.435 250.67569 250.67569 47832.019 47832.019 -837.11912 -837.11912 56000 -13896.651 -13896.651 -14028.343 -14028.343 254.76783 254.76783 47844.187 47844.187 -1348.2338 -1348.2338 Loop time of 27.0722 on 1 procs for 1000 steps with 4000 atoms Performance: 3.191 ns/day, 7.520 hours/ns, 36.938 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 | 26.587 | 26.587 | 26.587 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16428 | 0.16428 | 0.16428 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29947 | 0.29947 | 0.29947 | 0.0 | 1.11 Other | | 0.02181 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564010 ave 564010 max 564010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564010 Ave neighs/atom = 141.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.867241735389, Press = -1.03784038658091 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13896.651 -13896.651 -14028.343 -14028.343 254.76783 254.76783 47844.187 47844.187 -1348.2338 -1348.2338 57000 -13895.321 -13895.321 -14026.02 -14026.02 252.84652 252.84652 47847.387 47847.387 -1269.6162 -1269.6162 Loop time of 27.0409 on 1 procs for 1000 steps with 4000 atoms Performance: 3.195 ns/day, 7.511 hours/ns, 36.981 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.474 | 26.474 | 26.474 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16453 | 0.16453 | 0.16453 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37025 | 0.37025 | 0.37025 | 0.0 | 1.37 Other | | 0.03167 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563696 ave 563696 max 563696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563696 Ave neighs/atom = 140.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.844775397813, Press = -1.1518773197836 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13895.321 -13895.321 -14026.02 -14026.02 252.84652 252.84652 47847.387 47847.387 -1269.6162 -1269.6162 58000 -13898.719 -13898.719 -14027.839 -14027.839 249.79169 249.79169 47837.529 47837.529 -1225.1428 -1225.1428 Loop time of 26.5318 on 1 procs for 1000 steps with 4000 atoms Performance: 3.256 ns/day, 7.370 hours/ns, 37.691 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.876 | 25.876 | 25.876 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13462 | 0.13462 | 0.13462 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42959 | 0.42959 | 0.42959 | 0.0 | 1.62 Other | | 0.09201 | | | 0.35 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: 563822 ave 563822 max 563822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563822 Ave neighs/atom = 140.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.83720467188, Press = -1.5554399881762 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13898.719 -13898.719 -14027.839 -14027.839 249.79169 249.79169 47837.529 47837.529 -1225.1428 -1225.1428 59000 -13895.842 -13895.842 -14025.358 -14025.358 250.5573 250.5573 47887.713 47887.713 -2415.9539 -2415.9539 Loop time of 25.358 on 1 procs for 1000 steps with 4000 atoms Performance: 3.407 ns/day, 7.044 hours/ns, 39.435 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.818 | 24.818 | 24.818 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095 | 0.095 | 0.095 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39216 | 0.39216 | 0.39216 | 0.0 | 1.55 Other | | 0.05305 | | | 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: 563670 ave 563670 max 563670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563670 Ave neighs/atom = 140.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840610868972, Press = -2.06016387638217 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13895.842 -13895.842 -14025.358 -14025.358 250.5573 250.5573 47887.713 47887.713 -2415.9539 -2415.9539 60000 -13896.572 -13896.572 -14028.087 -14028.087 254.42365 254.42365 47832.708 47832.708 -1076.9414 -1076.9414 Loop time of 26.233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.294 ns/day, 7.287 hours/ns, 38.120 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.69 | 25.69 | 25.69 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094325 | 0.094325 | 0.094325 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36703 | 0.36703 | 0.36703 | 0.0 | 1.40 Other | | 0.08209 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563520 ave 563520 max 563520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563520 Ave neighs/atom = 140.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.823953828336, Press = -1.11142652940581 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13896.572 -13896.572 -14028.087 -14028.087 254.42365 254.42365 47832.708 47832.708 -1076.9414 -1076.9414 61000 -13896.097 -13896.097 -14025.484 -14025.484 250.3082 250.3082 47816.313 47816.313 -347.05425 -347.05425 Loop time of 24.5959 on 1 procs for 1000 steps with 4000 atoms Performance: 3.513 ns/day, 6.832 hours/ns, 40.657 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.184 | 24.184 | 24.184 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25587 | 0.25587 | 0.25587 | 0.0 | 1.04 Other | | 0.04189 | | | 0.17 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: 563880 ave 563880 max 563880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563880 Ave neighs/atom = 140.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.829615317642, Press = -0.856500459537657 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13896.097 -13896.097 -14025.484 -14025.484 250.3082 250.3082 47816.313 47816.313 -347.05425 -347.05425 62000 -13895.753 -13895.753 -14025.471 -14025.471 250.94792 250.94792 47823.486 47823.486 -628.91128 -628.91128 Loop time of 24.2774 on 1 procs for 1000 steps with 4000 atoms Performance: 3.559 ns/day, 6.744 hours/ns, 41.190 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.75 | 23.75 | 23.75 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15454 | 0.15454 | 0.15454 | 0.0 | 0.64 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3514 | 0.3514 | 0.3514 | 0.0 | 1.45 Other | | 0.02192 | | | 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: 564040 ave 564040 max 564040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564040 Ave neighs/atom = 141.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.837344475875, Press = -1.18378957037793 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13895.753 -13895.753 -14025.471 -14025.471 250.94792 250.94792 47823.486 47823.486 -628.91128 -628.91128 63000 -13897.736 -13897.736 -14027.532 -14027.532 251.09851 251.09851 47832.09 47832.09 -1051.8675 -1051.8675 Loop time of 23.8873 on 1 procs for 1000 steps with 4000 atoms Performance: 3.617 ns/day, 6.635 hours/ns, 41.863 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.38 | 23.38 | 23.38 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13474 | 0.13474 | 0.13474 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33073 | 0.33073 | 0.33073 | 0.0 | 1.38 Other | | 0.04186 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564396 ave 564396 max 564396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564396 Ave neighs/atom = 141.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851737299104, Press = -1.29613395117511 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13897.736 -13897.736 -14027.532 -14027.532 251.09851 251.09851 47832.09 47832.09 -1051.8675 -1051.8675 64000 -13893.09 -13893.09 -14023.156 -14023.156 251.62219 251.62219 47833.261 47833.261 -612.42844 -612.42844 Loop time of 26.3691 on 1 procs for 1000 steps with 4000 atoms Performance: 3.277 ns/day, 7.325 hours/ns, 37.923 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.92 | 25.92 | 25.92 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11448 | 0.11448 | 0.11448 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29254 | 0.29254 | 0.29254 | 0.0 | 1.11 Other | | 0.04211 | | | 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: 563748 ave 563748 max 563748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563748 Ave neighs/atom = 140.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886760483625, Press = -1.44081004422631 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13893.09 -13893.09 -14023.156 -14023.156 251.62219 251.62219 47833.261 47833.261 -612.42844 -612.42844 65000 -13894.628 -13894.628 -14027.144 -14027.144 256.36051 256.36051 47840.408 47840.408 -1171.4086 -1171.4086 Loop time of 24.7424 on 1 procs for 1000 steps with 4000 atoms Performance: 3.492 ns/day, 6.873 hours/ns, 40.416 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.214 | 24.214 | 24.214 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13455 | 0.13455 | 0.13455 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35226 | 0.35226 | 0.35226 | 0.0 | 1.42 Other | | 0.04201 | | | 0.17 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: 564196 ave 564196 max 564196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564196 Ave neighs/atom = 141.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.897801561225, Press = -0.91022704263749 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13894.628 -13894.628 -14027.144 -14027.144 256.36051 256.36051 47840.408 47840.408 -1171.4086 -1171.4086 66000 -13898.736 -13898.736 -14029.196 -14029.196 252.38374 252.38374 47808.572 47808.572 -512.10469 -512.10469 Loop time of 25.6922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.363 ns/day, 7.137 hours/ns, 38.922 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.081 | 25.081 | 25.081 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13457 | 0.13457 | 0.13457 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4139 | 0.4139 | 0.4139 | 0.0 | 1.61 Other | | 0.06306 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563920 ave 563920 max 563920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563920 Ave neighs/atom = 140.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90013867482, Press = -0.968316474929846 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13898.736 -13898.736 -14029.196 -14029.196 252.38374 252.38374 47808.572 47808.572 -512.10469 -512.10469 67000 -13895.155 -13895.155 -14026.923 -14026.923 254.91291 254.91291 47801.602 47801.602 -59.983453 -59.983453 Loop time of 24.767 on 1 procs for 1000 steps with 4000 atoms Performance: 3.489 ns/day, 6.880 hours/ns, 40.376 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.32 | 24.32 | 24.32 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094499 | 0.094499 | 0.094499 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31028 | 0.31028 | 0.31028 | 0.0 | 1.25 Other | | 0.04187 | | | 0.17 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: 563934 ave 563934 max 563934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563934 Ave neighs/atom = 140.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.882321994203, Press = -0.99043201059042 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13895.155 -13895.155 -14026.923 -14026.923 254.91291 254.91291 47801.602 47801.602 -59.983453 -59.983453 68000 -13897.16 -13897.16 -14027 -14027 251.18425 251.18425 47793.019 47793.019 147.57591 147.57591 Loop time of 24.6084 on 1 procs for 1000 steps with 4000 atoms Performance: 3.511 ns/day, 6.836 hours/ns, 40.637 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.839 | 23.839 | 23.839 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074534 | 0.074534 | 0.074534 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5723 | 0.5723 | 0.5723 | 0.0 | 2.33 Other | | 0.1222 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564232 ave 564232 max 564232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564232 Ave neighs/atom = 141.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.892999101903, Press = -1.18668702370208 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13897.16 -13897.16 -14027 -14027 251.18425 251.18425 47793.019 47793.019 147.57591 147.57591 69000 -13892.61 -13892.61 -14023.933 -14023.933 254.05244 254.05244 47812.406 47812.406 -75.868397 -75.868397 Loop time of 24.447 on 1 procs for 1000 steps with 4000 atoms Performance: 3.534 ns/day, 6.791 hours/ns, 40.905 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.91 | 23.91 | 23.91 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084618 | 0.084618 | 0.084618 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43031 | 0.43031 | 0.43031 | 0.0 | 1.76 Other | | 0.0219 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564150 ave 564150 max 564150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564150 Ave neighs/atom = 141.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921222580577, Press = -1.03715621022825 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13892.61 -13892.61 -14023.933 -14023.933 254.05244 254.05244 47812.406 47812.406 -75.868397 -75.868397 70000 -13898.123 -13898.123 -14024.896 -14024.896 245.25149 245.25149 47795.487 47795.487 231.45723 231.45723 Loop time of 25.4723 on 1 procs for 1000 steps with 4000 atoms Performance: 3.392 ns/day, 7.076 hours/ns, 39.258 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.907 | 24.907 | 24.907 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18519 | 0.18519 | 0.18519 | 0.0 | 0.73 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.35805 | 0.35805 | 0.35805 | 0.0 | 1.41 Other | | 0.02217 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564226 ave 564226 max 564226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564226 Ave neighs/atom = 141.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.936378366227, Press = -0.74827169618505 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13898.123 -13898.123 -14024.896 -14024.896 245.25149 245.25149 47795.487 47795.487 231.45723 231.45723 71000 -13898.045 -13898.045 -14026.442 -14026.442 248.3937 248.3937 47814.344 47814.344 -458.77607 -458.77607 Loop time of 25.0828 on 1 procs for 1000 steps with 4000 atoms Performance: 3.445 ns/day, 6.967 hours/ns, 39.868 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.544 | 24.544 | 24.544 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074649 | 0.074649 | 0.074649 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4023 | 0.4023 | 0.4023 | 0.0 | 1.60 Other | | 0.06227 | | | 0.25 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: 564544 ave 564544 max 564544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564544 Ave neighs/atom = 141.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.941388802017, Press = -0.414416286815535 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13898.045 -13898.045 -14026.442 -14026.442 248.3937 248.3937 47814.344 47814.344 -458.77607 -458.77607 72000 -13895.01 -13895.01 -14023.57 -14023.57 248.70722 248.70722 47809.774 47809.774 -5.1435551 -5.1435551 Loop time of 24.3588 on 1 procs for 1000 steps with 4000 atoms Performance: 3.547 ns/day, 6.766 hours/ns, 41.053 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.851 | 23.851 | 23.851 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.64 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29113 | 0.29113 | 0.29113 | 0.0 | 1.20 Other | | 0.06216 | | | 0.26 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: 564256 ave 564256 max 564256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564256 Ave neighs/atom = 141.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.947719570963, Press = -0.417406496108259 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13895.01 -13895.01 -14023.57 -14023.57 248.70722 248.70722 47809.774 47809.774 -5.1435551 -5.1435551 73000 -13895.817 -13895.817 -14025.97 -14025.97 251.78883 251.78883 47837.374 47837.374 -1028.9841 -1028.9841 Loop time of 22.8466 on 1 procs for 1000 steps with 4000 atoms Performance: 3.782 ns/day, 6.346 hours/ns, 43.770 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.419 | 22.419 | 22.419 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074503 | 0.074503 | 0.074503 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33102 | 0.33102 | 0.33102 | 0.0 | 1.45 Other | | 0.02193 | | | 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: 564350 ave 564350 max 564350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564350 Ave neighs/atom = 141.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942638413526, Press = 0.0666395528028601 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13895.817 -13895.817 -14025.97 -14025.97 251.78883 251.78883 47837.374 47837.374 -1028.9841 -1028.9841 74000 -13897.514 -13897.514 -14026.491 -14026.491 249.5154 249.5154 47839.413 47839.413 -1213.1524 -1213.1524 Loop time of 22.3397 on 1 procs for 1000 steps with 4000 atoms Performance: 3.868 ns/day, 6.205 hours/ns, 44.763 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.935 | 21.935 | 21.935 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054903 | 0.054903 | 0.054903 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32775 | 0.32775 | 0.32775 | 0.0 | 1.47 Other | | 0.02177 | | | 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: 563946 ave 563946 max 563946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563946 Ave neighs/atom = 140.987 Neighbor list builds = 0 Dangerous builds = 0 47799.282465809 LAMMPS calculation completed