LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.16528 4.16528 4.16528 Created orthogonal box = (0 0 0) to (41.6528 41.6528 41.6528) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000782013 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJB8gJv/ffield.reax.AuO with DATE: 2011-02-18 Initial system volume: 72266.011377637 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.4 | 618.4 | 618.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -342813.74 -14865.81 -345831.35 -14996.667 253.15 253.15 72266.011 72266.011 1908.7661 1934.0573 1000 -339559.03 -14724.673 -342765.1 -14863.702 268.95984 268.95984 72855.95 72855.95 1503.9517 1523.8791 Loop time of 634.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.161 hours/ns, 1.577 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.22 | 535.22 | 535.22 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19595 | 0.19595 | 0.19595 | 0.0 | 0.03 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 98.654 | 98.654 | 98.654 | 0.0 | 15.56 Other | | 0.1099 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 977312 ave 977312 max 977312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977312 Ave neighs/atom = 244.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -339559.03 -14724.673 -342765.1 -14863.702 268.95984 268.95984 72855.95 72855.95 1503.9517 1523.8791 2000 -339863.58 -14737.88 -342938.96 -14871.241 257.99595 257.99595 72884.702 72884.702 308.13903 312.22188 Loop time of 650.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.694 hours/ns, 1.537 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 550.12 | 550.12 | 550.12 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 100.19 | 100.19 | 100.19 | 0.0 | 15.40 Other | | 0.03042 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983826 ave 983826 max 983826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983826 Ave neighs/atom = 245.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 2000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -338915.18 -14696.753 -342448.71 -14849.981 296.43084 296.43084 72987.363 72987.363 137.84909 139.67559 3000 -338668.08 -14686.038 -342174.89 -14838.108 294.18953 294.18953 72995.942 72995.942 793.43417 803.94717 Loop time of 635.663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.573 hours/ns, 1.573 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 537.08 | 537.08 | 537.08 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21606 | 0.21606 | 0.21606 | 0.0 | 0.03 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 98.296 | 98.296 | 98.296 | 0.0 | 15.46 Other | | 0.06572 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983827 ave 983827 max 983827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983827 Ave neighs/atom = 245.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 3000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -338668.08 -14686.038 -342174.89 -14838.108 294.18953 294.18953 72995.942 72995.942 793.43417 803.94717 4000 -338921.8 -14697.04 -342391.14 -14847.485 291.04586 291.04586 73052.27 73052.27 -975.67421 -988.60189 Loop time of 657.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 182.542 hours/ns, 1.522 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 554.65 | 554.65 | 554.65 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18649 | 0.18649 | 0.18649 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 102.27 | 102.27 | 102.27 | 0.0 | 15.56 Other | | 0.04301 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984250 ave 984250 max 984250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984250 Ave neighs/atom = 246.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 4000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -338921.8 -14697.04 -342391.14 -14847.485 291.04586 291.04586 73052.27 73052.27 -975.67421 -988.60189 5000 -338716.1 -14688.12 -342175.17 -14838.12 290.18403 290.18403 73035.88 73035.88 -16.878035 -17.101669 Loop time of 648.844 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.234 hours/ns, 1.541 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.79 | 548.79 | 548.79 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.02 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 99.863 | 99.863 | 99.863 | 0.0 | 15.39 Other | | 0.0301 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983766 ave 983766 max 983766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983766 Ave neighs/atom = 245.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 297.361245697753, Press = 365.325468991191 Setting up Verlet run ... Unit style : real Current step : 5000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -338716.1 -14688.12 -342175.17 -14838.12 290.18403 290.18403 73035.88 73035.88 -16.878034 -17.101668 6000 -338834.01 -14693.233 -342315.23 -14844.193 292.04216 292.04216 72946.408 72946.408 1269.2914 1286.1095 Loop time of 654.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.729 hours/ns, 1.529 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 553.3 | 553.3 | 553.3 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19134 | 0.19134 | 0.19134 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 100.71 | 100.71 | 100.71 | 0.0 | 15.39 Other | | 0.02986 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983941 ave 983941 max 983941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983941 Ave neighs/atom = 245.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43097444256, Press = 26.1233485744469 Setting up Verlet run ... Unit style : real Current step : 6000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -338834.01 -14693.233 -342315.23 -14844.193 292.04216 292.04216 72946.408 72946.408 1269.2914 1286.1095 7000 -338787.57 -14691.22 -342189.87 -14838.757 285.42168 285.42168 73112.827 73112.827 -1519.2744 -1539.4048 Loop time of 648.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.109 hours/ns, 1.542 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.31 | 548.31 | 548.31 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 99.952 | 99.952 | 99.952 | 0.0 | 15.42 Other | | 0.02907 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984132 ave 984132 max 984132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984132 Ave neighs/atom = 246.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.16112244338, Press = 10.5534346419077 Setting up Verlet run ... Unit style : real Current step : 7000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -338787.57 -14691.22 -342189.87 -14838.757 285.42168 285.42168 73112.827 73112.827 -1519.2744 -1539.4048 8000 -338820.81 -14692.661 -342351.59 -14845.77 296.20005 296.20005 73029.692 73029.692 -389.44396 -394.60409 Loop time of 638.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.277 hours/ns, 1.567 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 539.17 | 539.17 | 539.17 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13218 | 0.13218 | 0.13218 | 0.0 | 0.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 98.846 | 98.846 | 98.846 | 0.0 | 15.49 Other | | 0.05132 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983658 ave 983658 max 983658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983658 Ave neighs/atom = 245.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.260728917875, Press = 11.8806357032817 Setting up Verlet run ... Unit style : real Current step : 8000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -338820.81 -14692.661 -342351.59 -14845.77 296.20005 296.20005 73029.692 73029.692 -389.44396 -394.60409 9000 -338760.5 -14690.045 -342300.76 -14843.566 296.99535 296.99535 73010.194 73010.194 213.62163 216.45212 Loop time of 629.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 174.809 hours/ns, 1.589 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 530.96 | 530.96 | 530.96 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1878 | 0.1878 | 0.1878 | 0.0 | 0.03 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 98.124 | 98.124 | 98.124 | 0.0 | 15.59 Other | | 0.04315 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983865 ave 983865 max 983865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983865 Ave neighs/atom = 245.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.55512597908, Press = 12.8570537839979 Setting up Verlet run ... Unit style : real Current step : 9000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -338760.5 -14690.045 -342300.76 -14843.566 296.99535 296.99535 73010.194 73010.194 213.62164 216.45212 10000 -338892.47 -14695.768 -342352.93 -14845.828 290.30052 290.30052 72981.977 72981.977 516.64017 523.48566 Loop time of 652.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.141 hours/ns, 1.533 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 551.81 | 551.81 | 551.81 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 100.12 | 100.12 | 100.12 | 0.0 | 15.35 Other | | 0.04432 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983728 ave 983728 max 983728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983728 Ave neighs/atom = 245.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.310381274497, Press = -4.43005140844916 Setting up Verlet run ... Unit style : real Current step : 10000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -338892.47 -14695.768 -342352.93 -14845.828 290.30052 290.30052 72981.977 72981.977 516.64017 523.48566 11000 -338821 -14692.669 -342328.44 -14844.766 294.24248 294.24248 73083.601 73083.601 -1253.2809 -1269.8868 Loop time of 646.245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.513 hours/ns, 1.547 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 545.63 | 545.63 | 545.63 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13561 | 0.13561 | 0.13561 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 100.42 | 100.42 | 100.42 | 0.0 | 15.54 Other | | 0.05631 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984003 ave 984003 max 984003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984003 Ave neighs/atom = 246.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945342108939, Press = 0.832608618672087 Setting up Verlet run ... Unit style : real Current step : 11000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -338821 -14692.669 -342328.44 -14844.766 294.24248 294.24248 73083.601 73083.601 -1253.2809 -1269.8868 12000 -338762.62 -14690.137 -342213.16 -14839.767 289.46916 289.46916 72997.971 72997.971 610.80575 618.89892 Loop time of 648.458 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.127 hours/ns, 1.542 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 547.85 | 547.85 | 547.85 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2281 | 0.2281 | 0.2281 | 0.0 | 0.04 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 100.35 | 100.35 | 100.35 | 0.0 | 15.48 Other | | 0.02966 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 0 Neighs: 984000 ave 984000 max 984000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984000 Ave neighs/atom = 246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.312740999285, Press = 5.10254997226792 Setting up Verlet run ... Unit style : real Current step : 12000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -339804.73 -14735.328 -342742.58 -14862.725 246.45875 246.45875 72958.781 72958.781 -538.80371 -545.94286 13000 -339743.64 -14732.679 -342698.21 -14860.801 247.86054 247.86054 72993.808 72993.808 -1037.3467 -1051.0916 Loop time of 657.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 182.721 hours/ns, 1.520 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 557.41 | 557.41 | 557.41 | 0.0 | 84.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16913 | 0.16913 | 0.16913 | 0.0 | 0.03 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 100.15 | 100.15 | 100.15 | 0.0 | 15.23 Other | | 0.05763 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983751 ave 983751 max 983751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983751 Ave neighs/atom = 245.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.42600331511, Press = -0.887754490199507 Setting up Verlet run ... Unit style : real Current step : 13000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -339743.64 -14732.679 -342698.21 -14860.801 247.86054 247.86054 72993.808 72993.808 -1037.3467 -1051.0916 14000 -339769.24 -14733.789 -342731.25 -14862.233 248.4855 248.4855 72949.131 72949.131 -345.70768 -350.28831 Loop time of 663.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.170 hours/ns, 1.508 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 560.06 | 560.06 | 560.06 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15526 | 0.15526 | 0.15526 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 102.76 | 102.76 | 102.76 | 0.0 | 15.50 Other | | 0.03359 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983652 ave 983652 max 983652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983652 Ave neighs/atom = 245.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375283026854, Press = -0.687300302436309 Setting up Verlet run ... Unit style : real Current step : 14000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -339769.24 -14733.789 -342731.25 -14862.233 248.4855 248.4855 72949.131 72949.131 -345.70768 -350.28831 15000 -339879.2 -14738.557 -342877.68 -14868.584 251.54494 251.54494 72986.156 72986.156 -1457.1187 -1476.4256 Loop time of 656.981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.495 hours/ns, 1.522 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 555.91 | 555.91 | 555.91 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16903 | 0.16903 | 0.16903 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 100.85 | 100.85 | 100.85 | 0.0 | 15.35 Other | | 0.05764 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983650 ave 983650 max 983650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983650 Ave neighs/atom = 245.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.33506580793, Press = -3.54074342753446 Setting up Verlet run ... Unit style : real Current step : 15000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -339879.2 -14738.557 -342877.68 -14868.584 251.54494 251.54494 72986.156 72986.156 -1457.1187 -1476.4256 16000 -339837.19 -14736.735 -342825.6 -14866.325 250.70042 250.70042 72893.872 72893.872 459.29329 465.37893 Loop time of 646.468 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.574 hours/ns, 1.547 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 547.15 | 547.15 | 547.15 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22964 | 0.22964 | 0.22964 | 0.0 | 0.04 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 99.053 | 99.053 | 99.053 | 0.0 | 15.32 Other | | 0.03719 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983507 ave 983507 max 983507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983507 Ave neighs/atom = 245.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.303122214731, Press = 0.262732983998536 Setting up Verlet run ... Unit style : real Current step : 16000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -339837.19 -14736.735 -342825.6 -14866.325 250.70042 250.70042 72893.872 72893.872 459.2933 465.37893 17000 -339707.22 -14731.099 -342732.76 -14862.299 253.81468 253.81468 72963.363 72963.363 -510.8673 -517.63629 Loop time of 641.268 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.130 hours/ns, 1.559 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 542.63 | 542.63 | 542.63 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13201 | 0.13201 | 0.13201 | 0.0 | 0.02 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 98.457 | 98.457 | 98.457 | 0.0 | 15.35 Other | | 0.04632 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983808 ave 98380ax 984058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984058 Ave neighs/atom = 246.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.515778226977, Press = 2.7080359061788 Setting up Verlet run ... Unit style : real Current step : 17000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -338915.43 -14696.764 -342357.35 -14846.02 288.7458 288.7458 72909.072 72909.072 1836.5041 1860.8378 18000 -338789.03 -14691.283 -342362.82 -14846.257 299.80806 299.80806 73033.444 73033.444 -374.13855 -379.09589 Loop time of 630.524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 175.145 hours/ns, 1.586 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.25 | 532.25 | 532.25 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14659 | 0.14659 | 0.14659 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 98.07 | 98.07 | 98.07 | 0.0 | 15.55 Other | | 0.05485 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984257 ave 984257 max 984257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984257 Ave neighs/atom = 246.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.49592408118, Press = -0.983585177539203 Setting up Verlet run ... Unit style : real Current step : 18000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -338789.03 -14691.283 -342362.82 -14846.257 299.80806 299.80806 73033.444 73033.444 -374.13855 -379.09588 19000 -338891.62 -14695.731 -342386.73 -14847.294 293.20781 293.20781 73048.168 73048.168 -757.99871 -768.04219 Loop time of 600.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.693 hours/ns, 1.666 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.45 | 507.45 | 507.45 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 92.451 | 92.451 | 92.451 | 0.0 | 15.41 Other | | 0.07386 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983835 ave 983835 max 983835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983835 Ave neighs/atom = 245.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.40250094211, Press = 0.995409244949538 Setting up Verlet run ... Unit style : real Current step : 19000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -338891.62 -14695.731 -342386.73 -14847.294 293.20781 293.20781 73048.168 73048.168 -757.99871 -768.04219 20000 -338756.96 -14689.892 -342393.29 -14847.578 305.05469 305.05469 73009.798 73009.798 -58.811159 -59.590407 Loop time of 624.125 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.368 hours/ns, 1.602 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.35 | 527.35 | 527.35 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13548 | 0.13548 | 0.13548 | 0.0 | 0.02 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 96.582 | 96.582 | 96.582 | 0.0 | 15.47 Other | | 0.05595 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983806 ave 983806 max 983806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983806 Ave neighs/atom = 245.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.613450608978, Press = 2.11500621882178 Setting up Verlet run ... Unit style : real Current step : 20000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -338756.96 -14689.892 -342393.29 -14847.578 305.05469 305.05469 73009.798 73009.798 -58.811159 -59.590406 21000 -338922.06 -14697.051 -342325.97 -14844.659 285.55676 285.55676 73006.693 73006.693 101.39986 102.74341 Loop time of 557.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.155 ns/day, 154.724 hours/ns, 1.795 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 470.85 | 470.85 | 470.85 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13694 | 0.13694 | 0.13694 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 85.974 | 85.974 | 85.974 | 0.0 | 15.43 Other | | 0.04614 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983846 ave 983846 max 983846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983846 Ave neighs/atom = 245.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.646513364539, Press = 0.41941093352276 Setting up Verlet run ... Unit style : real Current step : 21000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -338922.06 -14697.051 -342325.97 -14844.659 285.55676 285.55676 73006.693 73006.693 101.39986 102.74341 22000 -338851.39 -14693.987 -342300.13 -14843.538 289.31736 289.31736 73012.446 73012.446 69.844676 70.770118 Loop time of 570.387 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.441 hours/ns, 1.753 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.32 | 481.32 | 481.32 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18822 | 0.18822 | 0.18822 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 88.851 | 88.851 | 88.851 | 0.0 | 15.58 Other | | 0.02917 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983899 ave 983899 max 983899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983899 Ave neighs/atom = 245.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.655874599073, Press = 3.12141012549771 Setting up Verlet run ... Unit style : real Current step : 22000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -338851.39 -14693.987 -342300.13 -14843.538 289.31736 289.31736 73012.446 73012.446 69.844677 70.770119 23000 -338816.07 -14692.455 -342321.69 -14844.473 294.08894 294.08894 72968.026 72968.026 888.5151 900.28792 Loop time of 577.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 160.524 hours/ns, 1.730 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.88 | 487.88 | 487.88 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21222 | 0.21222 | 0.21222 | 0.0 | 0.04 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 89.747 | 89.747 | 89.747 | 0.0 | 15.53 Other | | 0.04267 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984023 ave 984023 max 984023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984023 Ave neighs/atom = 246.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.728173384931, Press = 2.83593226499701 Setting up Verlet run ... Unit style : real Current step : 23000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -338816.07 -14692.455 -342321.69 -14844.473 294.08894 294.08894 72968.026 72968.026 888.5151 900.28792 24000 -338710.93 -14687.896 -342280.75 -14842.698 299.47513 299.47513 72940.843 72940.843 1509.575 1529.5769 Loop time of 571.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.626 hours/ns, 1.751 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.69 | 481.69 | 481.69 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16647 | 0.16647 | 0.16647 | 0.0 | 0.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 89.113 | 89.113 | 89.113 | 0.0 | 15.61 Other | | 0.08316 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984180 ave 984180 max 984180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984180 Ave neighs/atom = 246.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788035369424, Press = 0.401370246415711 Setting up Verlet run ... Unit style : real Current step : 24000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -338710.93 -14687.896 -342280.75 -14842.698 299.47513 299.47513 72940.843 72940.843 1509.575 1529.5769 25000 -338873.89 -14694.962 -342297.4 -14843.42 287.20134 287.20134 73007.311 73007.311 139.05658 140.89908 Loop time of 560.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 155.664 hours/ns, 1.784 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 473.2 | 473.2 | 473.2 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1258 | 0.1258 | 0.1258 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 87.037 | 87.037 | 87.037 | 0.0 | 15.53 Other | | 0.02969 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984170 ave 984170 max 984170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984170 Ave neighs/atom = 246.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.805275119516, Press = -0.493605730631667 Setting up Verlet run ... Unit style : real Current step : 25000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -338873.89 -14694.962 -342297.4 -14843.42 287.20134 287.20134 73007.311 73007.311 139.05658 140.89908 26000 -338821.95 -14692.71 -342308.62 -14843.906 292.49912 292.49912 73013.357 73013.357 32.849312 33.284565 Loop time of 533.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.259 hours/ns, 1.874 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 450.37 | 450.37 | 450.37 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11879 | 0.11879 | 0.11879 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 83.213 | 83.213 | 83.213 | 0.0 | 15.59 Other | | 0.03488 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984020 ave 984020 max 984020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984020 Ave neighs/atom = 246.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.71779537307, Press = 0.703143544739356 Setting up Verlet run ... Unit style : real Current step : 26000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -338821.95 -14692.71 -342308.62 -14843.906 292.49912 292.49912 73013.357 73013.357 32.849313 33.284566 27000 -338798.99 -14691.714 -342268.73 -14842.177 291.07972 291.07972 73036.6 73036.6 -280.84456 -284.56575 Loop time of 518.256 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.960 hours/ns, 1.930 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 436.81 | 436.81 | 436.81 | 0.0 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14419 | 0.14419 | 0.14419 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 81.244 | 81.244 | 81.244 | 0.0 | 15.68 Other | | 0.0538 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983928 ave 983928 max 983928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983928 Ave neighs/atom = 245.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760901658551, Press = -0.844678555789196 Setting up Verlet run ... Unit style : real Current step : 27000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -338798.99 -14691.714 -342268.73 -14842.177 291.07972 291.07972 73036.6 73036.6 -280.84456 -284.56575 28000 -338866.96 -14694.662 -342335.19 -14845.059 290.95256 290.95256 73072.698 73072.698 -1149.0544 -1164.2793 Loop time of 522.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.251 hours/ns, 1.912 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 441.17 | 441.17 | 441.17 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11938 | 0.11938 | 0.11938 | 0.0 | 0.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 81.579 | 81.579 | 81.579 | 0.0 | 15.60 Other | | 0.02945 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984197 ave 984197 max 984197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984197 Ave neighs/atom = 246.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.798841588935, Press = 0.318659366317476 Setting up Verlet run ... Unit style : real Current step : 28000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -338866.96 -14694.662 -342335.19 -14845.059 290.95256 290.95256 73072.698 73072.698 -1149.0544 -1164.2793 29000 -338702.67 -14687.538 -342235.93 -14840.755 296.40832 296.40832 73035.037 73035.037 -158.70104 -160.80383 Loop time of 528.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.769 hours/ns, 1.893 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.74 | 445.74 | 445.74 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 82.483 | 82.483 | 82.483 | 0.0 | 15.61 Other | | 0.04271 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983809 ave 983809 max 983809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983809 Ave neighs/atom = 245.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.79532089635, Press = 2.11150944700532 Setting up Verlet run ... Unit style : real Current step : 29000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -338702.67 -14687.538 -342235.93 -14840.755 296.40832 296.40832 73035.037 73035.037 -158.70104 -160.80383 30000 -338856.08 -14694.19 -342324.66 -14844.602 290.98232 290.98232 72893.405 72893.405 2174.3125 2203.1221 Loop time of 525.215 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.893 hours/ns, 1.904 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.52 | 442.52 | 442.52 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14998 | 0.14998 | 0.14998 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 82.511 | 82.511 | 82.511 | 0.0 | 15.71 Other | | 0.0292 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983781 ave 983781 max 983781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983781 Ave neighs/atom = 245.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818942082271, Press = 0.780066017536857 Setting up Verlet run ... Unit style : real Current step : 30000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -338856.08 -14694.19 -342324.66 -14844.602 290.98232 290.98232 72893.405 72893.405 2174.3125 2203.1221 31000 -338760.25 -14690.035 -342302.25 -14843.63 297.14168 297.14168 73021.802 73021.802 -63.96298 -64.810489 Loop time of 521.573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.881 hours/ns, 1.917 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.01 | 440.01 | 440.01 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1201 | 0.1201 | 0.1201 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 81.387 | 81.387 | 81.387 | 0.0 | 15.60 Other | | 0.0604 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984450 ave 984450 max 984450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984450 Ave neighs/atom = 246.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85015405647, Press = 0.194533989045949 Setting up Verlet run ... Unit style : real Current step : 31000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -338760.25 -14690.035 -342302.25 -14843.63 297.14168 297.14168 73021.802 73021.802 -63.962979 -64.810488 32000 -338741.48 -14689.221 -342217.59 -14839.959 291.61308 291.61308 73086.924 73086.924 -1070.1407 -1084.3201 Loop time of 523.378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.383 hours/ns, 1.911 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.12 | 442.12 | 442.12 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16598 | 0.16598 | 0.16598 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 81.066 | 81.066 | 81.066 | 0.0 | 15.49 Other | | 0.02963 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983819 ave 983819 max 983819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983819 Ave neighs/atom = 245.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818440809452, Press = 1.21267186559836 Setting up Verlet run ... Unit style : real Current step : 32000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -338741.48 -14689.221 -342217.59 -14839.959 291.61308 291.61308 73086.924 73086.924 -1070.1407 -1084.3201 33000 -338799.81 -14691.75 -342274.16 -14842.412 291.46572 291.46572 72977.348 72977.348 755.63144 765.64356 Loop time of 521.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.869 hours/ns, 1.917 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.35 | 439.35 | 439.35 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14309 | 0.14309 | 0.14309 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 81.987 | 81.987 | 81.987 | 0.0 | 15.72 Other | | 0.04254 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983686 ave 983686 max 983686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983686 Ave neighs/atom = 245.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802253071728, Press = 1.61304568993228 Setting up Verlet run ... Unit style : real Current step : 33000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -338799.81 -14691.75 -342274.16 -14842.412 291.46572 291.46572 72977.348 72977.348 755.63144 765.64356 34000 -338663.6 -14685.844 -342209.06 -14839.589 297.4313 297.4313 72956.674 72956.674 1409.057 1427.727 Loop time of 524.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.760 hours/ns, 1.906 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.47 | 442.47 | 442.47 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11786 | 0.11786 | 0.11786 | 0.0 | 0.02 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 82.091 | 82.091 | 82.091 | 0.0 | 15.64 Other | | 0.05557 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984114 ave 984114 max 984114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984114 Ave neighs/atom = 246.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883327894259, Press = 0.251425563901569 Setting up Verlet run ... Unit style : real Current step : 34000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -338663.6 -14685.844 -342209.06 -14839.589 297.4313 297.4313 72956.674 72956.674 1409.057 1427.727 35000 -338806.38 -14692.035 -342303.2 -14843.672 293.35131 293.35131 73066.345 73066.345 -886.31042 -898.05403 Loop time of 526.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.220 hours/ns, 1.900 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 444.13 | 444.13 | 444.13 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11249 | 0.11249 | 0.11249 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 82.104 | 82.104 | 82.104 | 0.0 | 15.60 Other | | 0.04143 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984271 ave 984271 max 984271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984271 Ave neighs/atom = 246.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898613611847, Press = -0.372143956807591 Setting up Verlet run ... Unit style : real Current step : 35000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -338806.38 -14692.035 -342303.2 -14843.672 293.35131 293.35131 73066.345 73066.345 -886.31042 -898.05403 36000 -338882.42 -14695.332 -342336.76 -14845.127 289.78767 289.78767 73043.089 73043.089 -572.38911 -579.97326 Loop time of 524.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.758 hours/ns, 1.906 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.18 | 443.18 | 443.18 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 81.407 | 81.407 | 81.407 | 0.0 | 15.51 Other | | 0.02953 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983690 ave 983690 max 983690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983690 Ave neighs/atom = 245.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918018675584, Press = 1.02588550424218 Setting up Verlet run ... Unit style : real Current step : 36000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -338882.42 -14695.332 -342336.76 -14845.127 289.78767 289.78767 73043.089 73043.089 -572.38911 -579.97326 37000 -338729.36 -14688.695 -342294.01 -14843.273 299.04135 299.04135 72984.205 72984.205 645.54302 654.09647 Loop time of 524.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.599 hours/ns, 1.908 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.45 | 443.45 | 443.45 | 0.0 | 84.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091225 | 0.091225 | 0.091225 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 80.585 | 80.585 | 80.585 | 0.0 | 15.37 Other | | 0.02945 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983920 ave 983920 max 983920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983920 Ave neighs/atom = 245.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90080607909, Press = 0.843339823150224 Setting up Verlet run ... Unit style : real Current step : 37000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -338729.36 -14688.695 -342294.01 -14843.273 299.04135 299.04135 72984.205 72984.205 645.54302 654.09647 38000 -338877.86 -14695.135 -342304.01 -14843.707 287.42244 287.42244 73006.871 73006.871 125.38818 127.04957 Loop time of 527.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.560 hours/ns, 1.895 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.33 | 445.33 | 445.33 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14428 | 0.14428 | 0.14428 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 82.112 | 82.112 | 82.112 | 0.0 | 15.56 Other | | 0.02977 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983876 ave 983876 max 983876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983876 Ave neighs/atom = 245.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865524297422, Press = -0.261156940455098 Setting up Verlet run ... Unit style : real Current step : 38000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -338877.86 -14695.135 -342304.01 -14843.707 287.42244 287.42244 73006.871 73006.871 125.38818 127.04957 39000 -338714.16 -14688.036 -342252.86 -14841.489 296.86427 296.86427 73134.524 73134.524 -2003.6978 -2030.2468 Loop time of 508.882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.356 hours/ns, 1.965 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.55 | 429.55 | 429.55 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1168 | 0.1168 | 0.1168 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 79.175 | 79.175 | 79.175 | 0.0 | 15.56 Other | | 0.04249 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983794 ave 983794 max 983794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983794 Ave neighs/atom = 245.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871138353275, Press = -0.299756012215482 Setting up Verlet run ... Unit style : real Current step : 39000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -338714.16 -14688.036 -342252.86 -14841.489 296.86427 296.86427 73134.524 73134.524 -2003.6978 -2030.2468 40000 -338844.71 -14693.697 -342296.04 -14843.361 289.53461 289.53461 73045.661 73045.661 -531.57586 -538.61924 Loop time of 523.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.310 hours/ns, 1.912 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 441.95 | 441.95 | 441.95 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10511 | 0.10511 | 0.10511 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 80.993 | 80.993 | 80.993 | 0.0 | 15.48 Other | | 0.0617 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983402 ave 983402 max 983402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983402 Ave neighs/atom = 245.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925385037053, Press = 1.34322009649489 Setting up Verlet run ... Unit style : real Current step : 40000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -338844.71 -14693.697 -342296.04 -14843.361 289.53461 289.53461 73045.661 73045.661 -531.57586 -538.61924 41000 -338817.6 -14692.522 -342345.42 -14845.502 295.95151 295.95151 73031.138 73031.138 -422.08017 -427.67273 Loop time of 527.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.566 hours/ns, 1.895 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 444.94 | 444.94 | 444.94 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09054 | 0.09054 | 0.09054 | 0.0 | 0.02 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 82.56 | 82.56 | 82.56 | 0.0 | 15.65 Other | | 0.04213 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983891 ave 983891 max 983891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983891 Ave neighs/atom = 245.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.947461130499, Press = 0.802791637504414 Setting up Verlet run ... Unit style : real Current step : 41000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -338817.6 -14692.522 -342345.42 -14845.502 295.95151 295.95151 73031.138 73031.138 -422.08017 -427.67273 42000 -338796.96 -14691.626 -342288.72 -14843.044 292.92696 292.92696 73035.694 73035.694 -296.33561 -300.26205 Loop time of 525.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.877 hours/ns, 1.904 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.75 | 443.75 | 443.75 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10552 | 0.10552 | 0.10552 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 81.271 | 81.271 | 81.271 | 0.0 | 15.48 Other | | 0.02968 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983864 ave 983864 max 983864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983864 Ave neighs/atom = 245.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895911077916, Press = 1.28322881529699 Setting up Verlet run ... Unit style : real Current step : 42000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -338796.96 -14691.626 -342288.72 -14843.044 292.92696 292.92696 73035.694 73035.694 -296.33561 -300.26205 43000 -338704.75 -14687.628 -342288.49 -14843.034 300.64299 300.64299 72991.308 72991.308 520.12294 527.01457 Loop time of 524.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.619 hours/ns, 1.908 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.7 | 442.7 | 442.7 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13262 | 0.13262 | 0.13262 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 81.352 | 81.352 | 81.352 | 0.0 | 15.52 Other | | 0.04331 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983769 ave 983769 max 983769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983769 Ave neighs/atom = 245.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927961751641, Press = 1.1948308193712 Setting up Verlet run ... Unit style : real Current step : 43000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -338704.75 -14687.628 -342288.49 -14843.034 300.64299 300.64299 72991.308 72991.308 520.12294 527.01457 44000 -338846.43 -14693.772 -342320.03 -14844.401 291.40327 291.40327 72948.891 72948.891 1171.4086 1186.9298 Loop time of 524.942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.817 hours/ns, 1.905 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.16 | 443.16 | 443.16 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099229 | 0.099229 | 0.099229 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 81.648 | 81.648 | 81.648 | 0.0 | 15.55 Other | | 0.03013 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984255 ave 984255 max 984255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984255 Ave neighs/atom = 246.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.947980754846, Press = 0.461054267630005 Setting up Verlet run ... Unit style : real Current step : 44000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -338846.43 -14693.772 -342320.03 -14844.401 291.40327 291.40327 72948.891 72948.891 1171.4086 1186.9298 45000 -338700.94 -14687.463 -342186.93 -14838.629 292.44189 292.44189 73027.967 73027.967 78.206673 79.242911 Loop time of 530.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 147.234 hours/ns, 1.887 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.51 | 447.51 | 447.51 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14658 | 0.14658 | 0.14658 | 0.0 | 0.03 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 82.354 | 82.354 | 82.354 | 0.0 | 15.54 Other | | 0.02961 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984187 ave 984187 max 984187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984187 Ave neighs/atom = 246.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.997971061579, Press = 0.579490656606509 Setting up Verlet run ... Unit style : real Current step : 45000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -338700.94 -14687.463 -342186.93 -14838.629 292.44189 292.44189 73027.967 73027.967 78.206673 79.242912 46000 -338741.68 -14689.229 -342253.16 -14841.502 294.58074 294.58074 73039.137 73039.137 -274.22502 -277.8585 Loop time of 533.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.108 hours/ns, 1.876 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.13 | 449.13 | 449.13 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14744 | 0.14744 | 0.14744 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 83.839 | 83.839 | 83.839 | 0.0 | 15.72 Other | | 0.07291 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984022 ave 984022 max 984022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984022 Ave neighs/atom = 246.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.991090929256, Press = 1.04558183413322 Setting up Verlet run ... Unit style : real Current step : 46000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -338741.68 -14689.229 -342253.16 -14841.502 294.58074 294.58074 73039.137 73039.137 -274.22502 -277.8585 47000 -338804.93 -14691.972 -342294.03 -14843.274 292.70311 292.70311 72947.137 72947.137 1320.133 1337.6247 Loop time of 521.518 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.866 hours/ns, 1.917 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.75 | 439.75 | 439.75 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13973 | 0.13973 | 0.13973 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 81.598 | 81.598 | 81.598 | 0.0 | 15.65 Other | | 0.02916 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983958 ave 983958 max 983958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983958 Ave neighs/atom = 245.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.037783319282, Press = 0.54253147135059 Setting up Verlet run ... Unit sty step : 47000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -339290.39 -14713.024 -342495.16 -14851.996 268.85096 268.85096 72909.865 72909.865 1248.2583 1264.7977 48000 -339248.07 -14711.189 -342510.96 -14852.681 273.72639 273.72639 72914.237 72914.237 1096.7502 1111.2822 Loop time of 520.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.710 hours/ns, 1.920 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.79 | 440.79 | 440.79 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12911 | 0.12911 | 0.12911 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 80.005 | 80.005 | 80.005 | 0.0 | 15.36 Other | | 0.03025 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984191 ave 984191 max 984191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984191 Ave neighs/atom = 246.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361661767359, Press = 0.682269855683734 Setting up Verlet run ... Unit style : real Current step : 48000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -339248.07 -14711.189 -342510.96 -14852.681 273.72639 273.72639 72914.237 72914.237 1096.7502 1111.2822 49000 -339283.43 -14712.722 -342549.54 -14854.354 273.9968 273.9968 72890.427 72890.427 1454.2964 1473.5659 Loop time of 510.772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 141.881 hours/ns, 1.958 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.3 | 431.3 | 431.3 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.03 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 79.267 | 79.267 | 79.267 | 0.0 | 15.52 Other | | 0.05526 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984094 ave 984094 max 984094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984094 Ave neighs/atom = 246.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395330596432, Press = 0.866774684005133 Setting up Verlet run ... Unit style : real Current step : 49000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -339283.43 -14712.722 -342549.54 -14854.354 273.9968 273.9968 72890.427 72890.427 1454.2964 1473.5659 50000 -339281.42 -14712.635 -342542.76 -14854.06 273.59598 273.59598 72872.236 72872.236 1810.829 1834.8225 Loop time of 572.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.100 hours/ns, 1.746 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.98 | 482.98 | 482.98 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14335 | 0.14335 | 0.14335 | 0.0 | 0.03 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 89.564 | 89.564 | 89.564 | 0.0 | 15.64 Other | | 0.07374 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984180 ave 984180 max 984180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984180 Ave neighs/atom = 246.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380053295407, Press = 1.36763538079692 Setting up Verlet run ... Unit style : real Current step : 50000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -339281.42 -14712.635 -342542.76 -14854.06 273.59598 273.59598 72872.236 72872.236 1810.829 1834.8225 51000 -339231.79 -14710.482 -342598.23 -14856.465 282.41362 282.41362 72936.172 72936.172 505.07828 511.77057 Loop time of 623.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 173.171 hours/ns, 1.604 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 525.14 | 525.14 | 525.14 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17826 | 0.17826 | 0.17826 | 0.0 | 0.03 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 98.069 | 98.069 | 98.069 | 0.0 | 15.73 Other | | 0.0292 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984392 ave 984392 max 984392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984392 Ave neighs/atom = 246.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393881591125, Press = 1.00742220554196 Setting up Verlet run ... Unit style : real Current step : 51000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -339231.79 -14710.482 -342598.23 -14856.465 282.41362 282.41362 72936.172 72936.172 505.07828 511.77057 52000 -339328.99 -14714.698 -342573.16 -14855.378 272.15566 272.15566 72945.971 72945.971 341.85838 346.388 Loop time of 635.939 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.650 hours/ns, 1.572 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.34 | 535.34 | 535.34 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088855 | 0.088855 | 0.088855 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 100.45 | 100.45 | 100.45 | 0.0 | 15.80 Other | | 0.05503 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983931 ave 983931 max 983931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983931 Ave neighs/atom = 245.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.400321513649, Press = 0.892403296224696 Setting up Verlet run ... Unit style : real Current step : 52000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -339328.99 -14714.698 -342573.16 -14855.378 272.15566 272.15566 72945.971 72945.971 341.85838 346.38801 53000 -339272.19 -14712.234 -342527.59 -14853.402 273.09858 273.09858 72983.012 72983.012 -230.21998 -233.27039 Loop time of 625.413 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.726 hours/ns, 1.599 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.5 | 527.5 | 527.5 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19055 | 0.19055 | 0.19055 | 0.0 | 0.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 97.695 | 97.695 | 97.695 | 0.0 | 15.62 Other | | 0.02913 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983996 ave 983996 max 983996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983996 Ave neighs/atom = 245.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385459207611, Press = 0.966275271312412 Setting up Verlet run ... Unit style : real Current step : 53000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -339272.19 -14712.234 -342527.59 -14853.402 273.09858 273.09858 72983.012 72983.012 -230.21998 -233.27039 54000 -339309.08 -14713.834 -342589.69 -14856.095 275.21259 275.21259 72899.585 72899.585 1199.8615 1215.7596 Loop time of 616.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.210 hours/ns, 1.622 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.97 | 519.97 | 519.97 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1197 | 0.1197 | 0.1197 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 96.242 | 96.242 | 96.242 | 0.0 | 15.61 Other | | 0.02913 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983844 ave 983844 max 983844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983844 Ave neighs/atom = 245.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358349709809, Press = 1.32839259070877 Setting up Verlet run ... Unit style : real Current step : 54000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -339309.08 -14713.834 -342589.69 -14856.095 275.21259 275.21259 72899.585 72899.585 1199.8615 1215.7596 55000 -339237.48 -14710.73 -342513.47 -14852.79 274.82493 274.82493 72908.981 72908.981 1191.3731 1207.1588 Loop time of 647.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.748 hours/ns, 1.545 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 545.19 | 545.19 | 545.19 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14378 | 0.14378 | 0.14378 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 101.72 | 101.72 | 101.72 | 0.0 | 15.72 Other | | 0.0419 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984128 ave 984128 max 984128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984128 Ave neighs/atom = 246.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.36401846653, Press = 1.4887720138881 Setting up Verlet run ... Unit style : real Current step : 55000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -339237.48 -14710.73 -342513.47 -14852.79 274.82493 274.82493 72908.981 72908.981 1191.3731 1207.1588 56000 -339335.97 -14715 -342549.69 -14854.36 269.60158 269.60158 72964.251 72964.251 50.818925 51.492276 Loop time of 637.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.187 hours/ns, 1.568 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 537.34 | 537.34 | 537.34 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19021 | 0.19021 | 0.19021 | 0.0 | 0.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 100.3 | 100.3 | 100.3 | 0.0 | 15.72 Other | | 0.04282 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984125 ave 984125 max 984125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984125 Ave neighs/atom = 246.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366690363148, Press = 0.819057736854806 Setting up Verlet run ... Unit style : real Current step : 56000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -339335.97 -14715 -342549.69 -14854.36 269.60158 269.60158 72964.251 72964.251 50.818925 51.492276 57000 -339256.82 -14711.568 -342461.85 -14850.551 268.87192 268.87192 73002.363 73002.363 -368.04804 -372.92467 Loop time of 649.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.336 hours/ns, 1.540 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.98 | 548.98 | 548.98 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20164 | 0.20164 | 0.20164 | 0.0 | 0.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 99.988 | 99.988 | 99.988 | 0.0 | 15.40 Other | | 0.04245 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984019 ave 984019 max 984019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984019 Ave neighs/atom = 246.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.394209814245, Press = 0.732189764393757 Setting up Verlet run ... Unit style : real Current step : 57000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -339256.82 -14711.568 -342461.85 -14850.551 268.87192 268.87192 73002.363 73002.363 -368.04804 -372.92467 58000 -339294.94 -14713.221 -342548.63 -14854.314 272.95414 272.95414 73006.999 73006.999 -708.59713 -717.98604 Loop time of 644.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.161 hours/ns, 1.550 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 544.33 | 544.33 | 544.33 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15511 | 0.15511 | 0.15511 | 0.0 | 0.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 100.43 | 100.43 | 100.43 | 0.0 | 15.57 Other | | 0.06857 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983736 ave 983736 max 983736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983736 Ave neighs/atom = 245.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396093662488, Press = 1.10640361663624 Setting up Verlet run ... Unit style : real Current step : 58000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -339294.94 -14713.221 -342548.63 -14854.314 272.95414 272.95414 73006.999 73006.999 -708.59713 -717.98604 59000 -339315.4 -14714.108 -342502.54 -14852.316 267.37175 267.37175 73071.903 73071.903 -1825.0516 -1849.2336 Loop time of 641.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.114 hours/ns, 1.560 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 540.57 | 540.57 | 540.57 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18011 | 0.18011 | 0.18011 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 100.4 | 100.4 | 100.4 | 0.0 | 15.66 Other | | 0.05521 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983878 ave 983878 max 983878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983878 Ave neighs/atom = 245.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412550401785, Press = 1.37704899626643 Setting up Verlet run ... Unit style : real Current step : 59000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -339315.4 -14714.108 -342502.54 -14852.316 267.37175 267.37175 73071.903 73071.903 -1825.0516 -1849.2336 60000 -339281.93 -14712.657 -342545.19 -14854.165 273.75694 273.75694 72998.123 72998.123 -496.49255 -503.07108 Loop time of 630.041 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 175.012 hours/ns, 1.587 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 531.67 | 531.67 | 531.67 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11423 | 0.11423 | 0.11423 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 98.191 | 98.191 | 98.191 | 0.0 | 15.58 Other | | 0.06188 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983958 ave 983958 max 983958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983958 Ave neighs/atom = 245.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410944714749, Press = 0.995824486257041 Setting up Verlet run ... Unit style : real Current step : 60000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -339281.93 -14712.657 -342545.19 -14854.165 273.75694 273.75694 72998.123 72998.123 -496.49255 -503.07107 61000 -339374.93 -14716.69 -342597.37 -14856.428 270.33337 270.33337 72960.292 72960.292 -53.560763 -54.270444 Loop time of 634.738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.316 hours/ns, 1.575 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.87 | 535.87 | 535.87 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13756 | 0.13756 | 0.13756 | 0.0 | 0.02 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 98.663 | 98.663 | 98.663 | 0.0 | 15.54 Other | | 0.06836 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983923 ave 983923 max 983923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983923 Ave neighs/atom = 245.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39631447676, Press = 0.791808284757094 Setting up Verlet run ... Unit style : real Current step : 61000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -339374.93 -14716.69 -342597.37 -14856.428 270.33337 270.33337 72960.292 72960.292 -53.560763 -54.270443 62000 -339260.06 -14711.709 -342551.96 -14854.459 276.16029 276.16029 72962.822 72962.822 119.14003 120.71864 Loop time of 637.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 177.015 hours/ns, 1.569 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 537.16 | 537.16 | 537.16 | 0.0 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13971 | 0.13971 | 0.13971 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 99.92 | 99.92 | 99.92 | 0.0 | 15.68 Other | | 0.03169 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983965 ave 983965 max 983965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983965 Ave neighs/atom = 245.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374379704878, Press = 0.323257760589419 Setting up Verlet run ... Unit style : real Current step : 62000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -339260.06 -14711.709 -342551.96 -14854.459 276.16029 276.16029 72962.822 72962.822 119.14003 120.71864 63000 -339368.32 -14716.403 -342613.25 -14857.116 272.21903 272.21903 72961.062 72961.062 -70.899527 -71.838946 Loop time of 638.362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.323 hours/ns, 1.567 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538.23 | 538.23 | 538.23 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 99.885 | 99.885 | 99.885 | 0.0 | 15.65 Other | | 0.09798 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983659 ave 983659 max 983659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983659 Ave neighs/atom = 245.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.349327043527, Press = 0.504368545717324 Setting up Verlet run ... Unit style : real Current step : 63000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -339368.32 -14716.403 -342613.25 -14857.116 272.21903 272.21903 72961.062 72961.062 -70.899527 -71.838946 64000 -339294.1 -14713.184 -342501.14 -14852.255 269.04144 269.04144 72954.135 72954.135 368.52415 373.40709 Loop time of 638.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.369 hours/ns, 1.566 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538 | 538 | 538 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17833 | 0.17833 | 0.17833 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 100.28 | 100.28 | 100.28 | 0.0 | 15.71 Other | | 0.06781 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983616 ave 983616 max 983616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983616 Ave neighs/atom = 245.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.345830092437, Press = 0.548940563517065 Setting up Verlet run ... Unit style : real Current step : 64000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -339294.1 -14713.184 -342501.14 -14852.255 269.04144 269.04144 72954.135 72954.135 368.52415 373.40709 65000 -339243.33 -14710.983 -342533.91 -14853.676 276.04933 276.04933 72946.555 72946.555 443.59435 449.47198 Loop time of 640.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.048 hours/ns, 1.560 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 540.44 | 540.44 | 540.44 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 100.35 | 100.35 | 100.35 | 0.0 | 15.66 Other | | 0.02916 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984006 ave 984006 max 984006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984006 Ave neighs/atom = 246.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.324758789332, Press = 0.849533964941121 Setting up Verlet run ... Unit style : real Current step : 65000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -339243.33 -14710.983 -342533.91 -14853.676 276.04933 276.04933 72946.555 72946.555 443.59435 449.47198 66000 -339354.42 -14715.801 -342563.95 -14854.979 269.24979 269.24979 72949.123 72949.123 281.71756 285.45031 Loop time of 639.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.517 hours/ns, 1.565 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538.92 | 538.92 | 538.92 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19717 | 0.19717 | 0.19717 | 0.0 | 0.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 99.902 | 99.902 | 99.902 | 0.0 | 15.63 Other | | 0.04241 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983550 ave 983550 max 983550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983550 Ave neighs/atom = 245.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.315646039827, Press = 1.0220722000985 Setting up Verlet run ... Unit style : real Current step : 66000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -339354.42 -14715.801 -342563.95 -14854.979 269.24979 269.24979 72949.123 72949.123 281.71756 285.45032 67000 -339206.89 -14709.403 -342516.93 -14852.94 277.6824 277.6824 72937.327 72937.327 685.58854 694.67259 Loop time of 646.151 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.486 hours/ns, 1.548 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 544.49 | 544.49 | 544.49 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17123 | 0.17123 | 0.17123 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 101.42 | 101.42 | 101.42 | 0.0 | 15.70 Other | | 0.06852 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983949 ave 983949 max 983949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983949 Ave neighs/atom = 245.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.330399751389, Press = 1.20116136218625 Setting up Verlet run ... Unit style : real Current step : 67000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -339206.89 -14709.403 -342516.93 -14852.94 277.6824 277.6824 72937.327 72937.327 685.58854 694.67259 68000 -339280.07 -14712.576 -342563.77 -14854.971 275.47147 275.47147 72916.288 72916.288 979.54624 992.52523 Loop time of 618.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.850 hours/ns, 1.616 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.83 | 521.83 | 521.83 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19169 | 0.19169 | 0.19169 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 96.581 | 96.581 | 96.581 | 0.0 | 15.61 Other | | 0.0583 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984029 ave 984029 max 984029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984029 Ave neighs/atom = 246.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.327664233869, Press = 0.790334607508621 Setting up Verlet run ... Unit style : real Current step : 68000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -339280.07 -14712.576 -342563.77 -14854.971 275.47147 275.47147 72916.288 72916.288 979.54624 992.52523 69000 -339220.3 -14709.984 -342496.79 -14852.066 274.86712 274.86712 72967.093 72967.093 162.91228 165.07086 Loop time of 642.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.365 hours/ns, 1.557 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 541.54 | 541.54 | 541.54 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15854 | 0.15854 | 0.15854 | 0.0 | 0.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 100.38 | 100.38 | 100.38 | 0.0 | 15.63 Other | | 0.04232 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984317 ave 984317 max 984317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984317 Ave neighs/atom = 246.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.339452528259, Press = 0.666540192393332 Setting up Verlet run ... Unit style : real Current step : 69000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -339220.3 -14709.984 -342496.79 -14852.066 274.86712 274.86712 72967.093 72967.093 162.91228 165.07086 70000 -339361.51 -14716.108 -342515.76 -14852.889 264.61228 264.61228 72919.138 72919.138 935.92738 948.32842 Loop time of 620.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.374 hours/ns, 1.611 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.57 | 523.57 | 523.57 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18203 | 0.18203 | 0.18203 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 96.749 | 96.749 | 96.749 | 0.0 | 15.59 Other | | 0.04368 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984054 ave 984054 max 984054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984054 Ave neighs/atom = 246.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.328821312688, Press = 0.629695152949912 Setting up Verlet run ... Unit style : real Current step : 70000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -339361.51 -14716.108 -342515.76 -14852.889 264.61228 264.61228 72919.138 72919.138 935.92738 948.32842 71000 -339325.55 -14714.548 -342558.5 -14854.742 271.21426 271.21426 72925.062 72925.062 742.18862 752.02262 Loop time of 648.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.226 hours/ns, 1.541 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 546.7 | 546.7 | 546.7 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13478 | 0.13478 | 0.13478 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 101.93 | 101.93 | 101.93 | 0.0 | 15.71 Other | | 0.0419 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984034 ave 984034 max 984034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984034 Ave neighs/atom = 246.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.323408090418, Press = 1.06186309775486 Setting up Verlet run ... Unit style : real Current step : 71000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -339325.55 -14714.548 -342558.5 -14854.742 271.21426 271.21426 72925.062 72925.062 742.18862 752.02262 72000 -339117.09 -14705.509 -342481.35 -14851.397 282.23017 282.23017 72954.118 72954.118 571.72546 579.30082 Loop time of 624.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.387 hours/ns, 1.602 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.54 | 526.54 | 526.54 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 97.475 | 97.475 | 97.475 | 0.0 | 15.62 Other | | 0.02918 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983683 ave 983683 max 983683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983683 Ave neighs/atom = 245.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.321879601925, Press = 0.894286922348665 Setting up Verlet run ... Unit style : real Current step : 72000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -339117.09 -14705.509 -342481.35 -14851.397 282.23017 282.23017 72954.118 72954.118 571.72546 579.30082 73000 -339341.76 -14715.251 -342568.52 -14855.177 270.69545 270.69545 72950.626 72950.626 301.54271 305.53815 Loop time of 620.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.472 hours/ns, 1.611 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.23 | 523.23 | 523.23 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19108 | 0.19108 | 0.19108 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 97.446 | 97.446 | 97.446 | 0.0 | 15.69 Other | | 0.02935 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984089 ave 984089 max 984089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984089 Ave neighs/atom = 246.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.337859346097, Press = 0.732267522428118 Setting up Verlet run ... Unit style : real Current step : 73000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -339341.76 -14715.251 -342568.52 -14855.177 270.69545 270.69545 72950.626 72950.626 301.54271 305.53815 74000 -339271.11 -14712.187 -342515.95 -14852.897 272.21222 272.21222 72979.007 72979.007 -62.145441 -62.968868 Loop time of 628.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 174.673 hours/ns, 1.590 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 530.42 | 530.42 | 530.42 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13901 | 0.13901 | 0.13901 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 98.206 | 98.206 | 98.206 | 0.0 | 15.62 Other | | 0.05535 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984089 ave 984089 max 984089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984089 Ave neighs/atom = 246.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.327816745766, Press = 0.556100491505215 Setting up Verlet run ... Unit style : real Current step : 74000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -339271.11 -14712.187 -342515.95 -14852.897 272.21222 272.21222 72979.007 72979.007 -62.14544 -62.968867 75000 -339342.23 -14715.272 -342622.69 -14857.526 275.20067 275.20067 72936.449 72936.449 468.13885 474.34169 Loop time of 644.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.013 hours/ns, 1.552 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.32 | 543.32 | 543.32 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19749 | 0.19749 | 0.19749 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 100.84 | 100.84 | 100.84 | 0.0 | 15.65 Other | | 0.0851 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983773 ave 983773 max 983773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983773 Ave neighs/atom = 245.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.293652716039, Press = 0.576764924077283 Setting up Verlet run ... Unit style : real Current step : 75000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -339342.23 -14715.272 -342622.69 -14857.526 275.20067 275.20067 72936.449 72936.449 468.13885 474.34169 76000 -339247.94 -14711.183 -342510.36 -14852.655 273.68703 273.68703 72897.995 72897.995 1467.165 1486.605 Loop time of 626.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.892 hours/ns, 1.597 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.17 | 527.17 | 527.17 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 98.672 | 98.672 | 98.672 | 0.0 | 15.76 Other | | 0.05239 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983750 ave 983750 max 983750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983750 Ave neighs/atom = 245.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.287701444946, Press = 0.928257403922234 Setting up Verlet run ... Unit style : real Current step : 76000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -339247.94 -14711.183 -342510.36 -14852.655 273.68703 273.68703 72897.995 72897.995 1467.165 1486.605 77000 -339350.3 -14715.622 -342593.25 -14856.249 272.05327 272.05327 72932.512 72932.512 588.73287 596.53358 Loop time of 654.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.788 hours/ns, 1.528 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 551.89 | 551.89 | 551.89 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 102.37 | 102.37 | 102.37 | 0.0 | 15.64 Other | | 0.02902 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984058 ave 984058 max 984058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984058 Ave neighs/atom = 246.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.273529186752, Press = 0.530425112506871 Setting up Verlet run ... Unit style : real Current step : 77000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -339350.3 -14715.622 -342593.25 -14856.249 272.05327 272.05327 72932.512 72932.512 588.73287 596.53358 78000 -339385.51 -14717.149 -342575.63 -14855.485 267.62132 267.62132 72910.686 72910.686 983.25127 996.27935 Loop time of 627.686 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.357 hours/ns, 1.593 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.36 | 529.36 | 529.36 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16449 | 0.16449 | 0.16449 | 0.0 | 0.03 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 98.118 | 98.118 | 98.118 | 0.0 | 15.63 Other | | 0.04207 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984136 ave 984136 max 984136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984136 Ave neighs/atom = 246.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.282018652008, Press = 0.378638835259307 Setting up Verlet run ... Unit style : real Current step : 78000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -339385.51 -14717.149 -342575.63 -14855.485 267.62132 267.62132 72910.686 72910.686 983.25127 996.27935 79000 -339257.29 -14711.588 -342499.56 -14852.186 271.99633 271.99633 72868.161 72868.161 2027.2741 2054.1355 Loop time of 618.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.848 hours/ns, 1.616 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 520.46 | 520.46 | 520.46 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12393 | 0.12393 | 0.12393 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 98.034 | 98.034 | 98.034 | 0.0 | 15.85 Other | | 0.02912 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984079 ave 984079 max 984079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984079 Ave neighs/atom = 246.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.27328467812, Press = 0.862147134149883 Setting up Verlet run ... Unit style : real Current step : 79000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -339257.29 -14711.588 -342499.56 -14852.186 271.99633 271.99633 72868.161 72868.161 2027.2741 2054.1355 80000 -339294.88 -14713.218 -342554.51 -14854.57 273.45325 273.45325 72919.19 72919.19 944.10446 956.61385 Loop time of 632.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 175.710 hours/ns, 1.581 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.1 | 532.1 | 532.1 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17187 | 0.17187 | 0.17187 | 0.0 | 0.03 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 100.25 | 100.25 | 100.25 | 0.0 | 15.85 Other | | 0.02888 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984234 ave 984234 max 984234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984234 Ave neighs/atom = 246.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.274877344859, Press = 0.619898909176415 Setting up Verlet run ... Unit style : real Current step : 80000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -339294.88 -14713.218 -342554.51 -14854.57 273.45325 273.45325 72919.19 72919.19 944.10446 956.61385 81000 -339184.3 -14708.423 -342460.93 -14850.511 274.87944 274.87944 72955.976 72955.976 513.58252 520.38749 Loop time of 628.753 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 174.654 hours/ns, 1.590 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.7 | 528.7 | 528.7 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15262 | 0.15262 | 0.15262 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 99.857 | 99.857 | 99.857 | 0.0 | 15.88 Other | | 0.04227 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983996 ave 983996 max 983996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983996 Ave neighs/atom = 245.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.282902715578, Press = 0.657673549632992 Setting up Verlet run ... Unit style : real Current step : 81000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -339184.3 -14708.423 -342460.93 -14850.511 274.87944 274.87944 72955.976 72955.976 513.58252 520.38749 82000 -339262.45 -14711.812 -342571.24 -14855.295 277.57752 277.57752 72937.498 72937.498 565.35487 572.84582 Loop time of 636.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.923 hours/ns, 1.570 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 537.15 | 537.15 | 537.15 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11253 | 0.11253 | 0.11253 | 0.0 | 0.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 99.625 | 99.625 | 99.625 | 0.0 | 15.64 Other | | 0.03426 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983922 ave 983922 max 983922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983922 Ave neighs/atom = 245.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.305295213788, Press = 0.83636709062687 Setting up Verlet run ... Unit style : real Current step : 82000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -339262.45 -14711.812 -342571.24 -14855.295 277.57752 277.57752 72937.498 72937.498 565.35487 572.84582 83000 -339256.65 -14711.56 -342523.46 -14853.223 274.05588 274.05588 72954.192 72954.192 351.01934 355.67035 Loop time of 651.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.896 hours/ns, 1.536 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.59 | 548.59 | 548.59 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 102.41 | 102.41 | 102.41 | 0.0 | 15.73 Other | | 0.06513 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984014 ave 984014 max 984014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984014 Ave neighs/atom = 246.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.300295999667, Press = 0.560703850942303 Setting up Verlet run ... Unit style : real Current step : 83000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -339256.65 -14711.56 -342523.46 -14853.223 274.05588 274.05588 72954.192 72954.192 351.01934 355.67035 84000 -339278.16 -14712.493 -342524.49 -14853.267 272.33709 272.33709 72994.372 72994.372 -404.66873 -410.03059 Loop time of 616.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.208 hours/ns, 1.622 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.37 | 519.37 | 519.37 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15548 | 0.15548 | 0.15548 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 96.769 | 96.769 | 96.769 | 0.0 | 15.70 Other | | 0.05975 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983945 ave 983945 max 983945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983945 Ave neighs/atom = 245.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.299814189435, Press = 0.831761199559095 Setting up Verlet run ... Unit style : real Current step : 84000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -339278.16 -14712.493 -342524.49 -14853.267 272.33709 272.33709 72994.372 72994.372 -404.66873 -410.03059 85000 -339289.15 -14712.97 -342587.76 -14856.011 276.7233 276.7233 73025.487 73025.487 -1093.8624 -1108.3561 Loop time of 626.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.134 hours/ns, 1.595 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.5 | 528.5 | 528.5 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 98.184 | 98.184 | 98.184 | 0.0 | 15.66 Other | | 0.04209 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984116 ave 984116 max 984116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984116 Ave neighs/atom = 246.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.320802356697, Press = 0.767933293745096 Setting up Verlet run ... Unit style : real Current step : 85000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -339289.15 -14712.97 -342587.76 -14856.011 276.7233 276.7233 73025.487 73025.487 -1093.8624 -1108.3561 86000 -339261.69 -14711.779 -342505.23 -14852.432 272.10301 272.10301 73003.043 73003.043 -479.95897 -486.31842 Loop time of 622.85 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 173.014 hours/ns, 1.606 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.85 | 524.85 | 524.85 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 0.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 97.84 | 97.84 | 97.84 | 0.0 | 15.71 Other | | 0.02947 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983655 ave 983655 max 983655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983655 Ave neighs/atom = 245.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.310923395911, Press = 0.546132119382482 Setting up Verlet run ... Unit style : real Current step : 86000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -339261.69 -14711.779 -342505.23 -14852.432 272.10301 272.10301 73003.043 73003.043 -479.95896 -486.31842 87000 -339298.14 -14713.36 -342556.31 -14854.647 273.33043 273.33043 72995.891 72995.891 -502.99081 -509.65543 Loop time of 633.961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.100 hours/ns, 1.577 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 534.18 | 534.18 | 534.18 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10521 | 0.10521 | 0.10521 | 0.0 | 0.02 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 99.639 | 99.639 | 99.639 | 0.0 | 15.72 Other | | 0.04218 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983910 ave 983910 max 983910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983910 Ave neighs/atom = 245.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.30961174682, Press = 0.464929266961926 Setting up Verlet run ... Unit style : real Current step : 87000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -339298.14 -14713.36 -342556.31 -14854.647 273.33043 273.33043 72995.891 72995.891 -502.9908 -509.65543 88000 -339214.95 -14709.752 -342528.93 -14853.46 278.01297 278.01297 72989.578 72989.578 -286.31855 -290.11227 Loop time of 644.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.899 hours/ns, 1.553 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.46 | 543.46 | 543.46 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17083 | 0.17083 | 0.17083 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 100.35 | 100.35 | 100.35 | 0.0 | 15.58 Other | | 0.05304 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983758 ave 983758 max 983758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983758 Ave neighs/atom = 245.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.308750537247, Press = 0.462423436993141 Setting up Verlet run ... Unit style : real Current step : 88000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -339214.95 -14709.752 -342528.93 -14853.46 278.01297 278.01297 72989.578 72989.578 -286.31855 -290.11227 89000 -339334.01 -14714.915 -342534.64 -14853.708 268.50279 268.50279 73034.601 73034.601 -1214.1214 -1230.2085 Loop time of 628.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 174.722 hours/ns, 1.590 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 530.07 | 530.07 | 530.07 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17697 | 0.17697 | 0.17697 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 98.717 | 98.717 | 98.717 | 0.0 | 15.69 Other | | 0.03787 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983979 ave 983979 max 983979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983979 Ave neighs/atom = 245.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.30601792004, Press = 0.369430120606588 Setting up Verlet run ... Unit style : real Current step : 89000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -339334.01 -14714.915 -342534.64 -14853.708 268.50279 268.50279 73034.601 73034.601 -1214.1214 -1230.2085 90000 -339350.69 -14715.639 -342583.16 -14855.812 271.17396 271.17396 73081.282 73081.282 -2157.5703 -2186.1581 Loop time of 639.274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.576 hours/ns, 1.564 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 539.18 | 539.18 | 539.18 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15349 | 0.15349 | 0.15349 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 99.913 | 99.913 | 99.913 | 0.0 | 15.63 Other | | 0.03166 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983631 ave 983631 max 983631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983631 Ave neighs/atom = 245.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.311331549035, Press = 0.339226432840768 Setting up Verlet run ... Unit style : real Current step : 90000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -339350.69 -14715.639 -342583.16 -14855.812 271.17396 271.17396 73081.282 73081.282 -2157.5703 -2186.1581 91000 -339248.52 -14711.208 -342535.92 -14853.763 275.78274 275.78274 73034.548 73034.548 -1097.1832 -1111.7209 Loop time of 632.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 175.591 hours/ns, 1.582 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.33 | 532.33 | 532.33 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16885 | 0.16885 | 0.16885 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 99.578 | 99.578 | 99.578 | 0.0 | 15.75 Other | | 0.05522 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983155 ave 983155 max 983155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983155 Ave neighs/atom = 245.789 Neighbor list builds = 0 Dangerous builds = 0 72970.7520052432 LAMMPS calculation completed