LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.4522535 3.4522535 3.4522535 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (34.522535 34.522535 34.522535) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 41144.1430241516 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3213.681 -3213.681 -3294.5961 -3294.5961 313.15 313.15 41144.143 41144.143 2100.5917 2100.5917 1000 -3128.5028 -3128.5028 -3208.7277 -3208.7277 310.47839 310.47839 42969.359 42969.359 205.70793 205.70793 Loop time of 39.8823 on 1 procs for 1000 steps with 2000 atoms Performance: 2.166 ns/day, 11.078 hours/ns, 25.074 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 | 39.581 | 39.581 | 39.581 | 0.0 | 99.25 Neigh | 0.15769 | 0.15769 | 0.15769 | 0.0 | 0.40 Comm | 0.043608 | 0.043608 | 0.043608 | 0.0 | 0.11 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.08932 | 0.08932 | 0.08932 | 0.0 | 0.22 Other | | 0.01024 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134.00 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119130.0 ave 119130 max 119130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119130 Ave neighs/atom = 59.565000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3128.5028 -3128.5028 -3208.7277 -3208.7277 310.47839 310.47839 42969.359 42969.359 205.70793 205.70793 2000 -3134.3674 -3134.3674 -3216.5127 -3216.5127 317.91099 317.91099 42973.308 42973.308 -49.325723 -49.325723 Loop time of 39.3178 on 1 procs for 1000 steps with 2000 atoms Performance: 2.197 ns/day, 10.922 hours/ns, 25.434 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.947 | 38.947 | 38.947 | 0.0 | 99.06 Neigh | 0.17967 | 0.17967 | 0.17967 | 0.0 | 0.46 Comm | 0.023688 | 0.023688 | 0.023688 | 0.0 | 0.06 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.13617 | 0.13617 | 0.13617 | 0.0 | 0.35 Other | | 0.03104 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137.00 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119068.0 ave 119068 max 119068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119068 Ave neighs/atom = 59.534000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3144.0937 -3144.0937 -3220.5703 -3220.5703 295.97256 295.97256 42914.757 42914.757 -280.9818 -280.9818 3000 -3141.0256 -3141.0256 -3217.9096 -3217.9096 297.54934 297.54934 42900.083 42900.083 -103.48384 -103.48384 Loop time of 38.7441 on 1 procs for 1000 steps with 2000 atoms Performance: 2.230 ns/day, 10.762 hours/ns, 25.810 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.429 | 38.429 | 38.429 | 0.0 | 99.19 Neigh | 0.15498 | 0.15498 | 0.15498 | 0.0 | 0.40 Comm | 0.063411 | 0.063411 | 0.063411 | 0.0 | 0.16 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.086559 | 0.086559 | 0.086559 | 0.0 | 0.22 Other | | 0.0101 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149.00 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118996.0 ave 118996 max 118996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118996 Ave neighs/atom = 59.498000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3141.0256 -3141.0256 -3217.9096 -3217.9096 297.54934 297.54934 42900.083 42900.083 -103.48384 -103.48384 4000 -3143.0741 -3143.0741 -3219.6165 -3219.6165 296.22704 296.22704 42714.945 42714.945 285.97915 285.97915 Loop time of 39.2663 on 1 procs for 1000 steps with 2000 atoms Performance: 2.200 ns/day, 10.907 hours/ns, 25.467 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.922 | 38.922 | 38.922 | 0.0 | 99.12 Neigh | 0.16399 | 0.16399 | 0.16399 | 0.0 | 0.42 Comm | 0.043522 | 0.043522 | 0.043522 | 0.0 | 0.11 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.12691 | 0.12691 | 0.12691 | 0.0 | 0.32 Other | | 0.01018 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3159.00 ave 3159 max 3159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119172.0 ave 119172 max 119172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119172 Ave neighs/atom = 59.586000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3143.0741 -3143.0741 -3219.6165 -3219.6165 296.22704 296.22704 42714.945 42714.945 285.97915 285.97915 5000 -3140.8442 -3140.8442 -3215.5401 -3215.5401 289.08095 289.08095 42780.693 42780.693 208.82223 208.82223 Loop time of 39.7064 on 1 procs for 1000 steps with 2000 atoms Performance: 2.176 ns/day, 11.030 hours/ns, 25.185 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.412 | 39.412 | 39.412 | 0.0 | 99.26 Neigh | 0.13386 | 0.13386 | 0.13386 | 0.0 | 0.34 Comm | 0.023111 | 0.023111 | 0.023111 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12784 | 0.12784 | 0.12784 | 0.0 | 0.32 Other | | 0.009818 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165.00 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119196.0 ave 119196 max 119196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119196 Ave neighs/atom = 59.598000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 297.448569709163, Press = 281.039518459908 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3140.8442 -3140.8442 -3215.5401 -3215.5401 289.08095 289.08095 42780.693 42780.693 208.82223 208.82223 6000 -3142.5225 -3142.5225 -3217.6392 -3217.6392 290.70963 290.70963 43006.359 43006.359 -446.7872 -446.7872 Loop time of 39.526 on 1 procs for 1000 steps with 2000 atoms Performance: 2.186 ns/day, 10.979 hours/ns, 25.300 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 | 39.209 | 39.209 | 39.209 | 0.0 | 99.20 Neigh | 0.15386 | 0.15386 | 0.15386 | 0.0 | 0.39 Comm | 0.042837 | 0.042837 | 0.042837 | 0.0 | 0.11 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.11039 | 0.11039 | 0.11039 | 0.0 | 0.28 Other | | 0.009784 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139.00 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119054.0 ave 119054 max 119054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119054 Ave neighs/atom = 59.527000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 292.981285945522, Press = 61.4338610813877 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3142.5225 -3142.5225 -3217.6392 -3217.6392 290.70963 290.70963 43006.359 43006.359 -446.7872 -446.7872 7000 -3143.7721 -3143.7721 -3219.9148 -3219.9148 294.68041 294.68041 42907.614 42907.614 -329.89173 -329.89173 Loop time of 38.0326 on 1 procs for 1000 steps with 2000 atoms Performance: 2.272 ns/day, 10.565 hours/ns, 26.293 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.787 | 37.787 | 37.787 | 0.0 | 99.36 Neigh | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.32 Comm | 0.02302 | 0.02302 | 0.02302 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.091242 | 0.091242 | 0.091242 | 0.0 | 0.24 Other | | 0.009851 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171.00 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118972.0 ave 118972 max 118972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118972 Ave neighs/atom = 59.486000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.415459703859, Press = -2.1501427092847 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3143.7721 -3143.7721 -3219.9148 -3219.9148 294.68041 294.68041 42907.614 42907.614 -329.89173 -329.89173 8000 -3143.2675 -3143.2675 -3219.1902 -3219.1902 293.82872 293.82872 42838.122 42838.122 -49.919425 -49.919425 Loop time of 39.5366 on 1 procs for 1000 steps with 2000 atoms Performance: 2.185 ns/day, 10.982 hours/ns, 25.293 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 | 39.214 | 39.214 | 39.214 | 0.0 | 99.18 Neigh | 0.13754 | 0.13754 | 0.13754 | 0.0 | 0.35 Comm | 0.063073 | 0.063073 | 0.063073 | 0.0 | 0.16 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.092122 | 0.092122 | 0.092122 | 0.0 | 0.23 Other | | 0.02962 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132.00 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119070.0 ave 119070 max 119070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119070 Ave neighs/atom = 59.535000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.154837616236, Press = -2.54763650822961 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3143.2675 -3143.2675 -3219.1902 -3219.1902 293.82872 293.82872 42838.122 42838.122 -49.919425 -49.919425 9000 -3139.7144 -3139.7144 -3216.6096 -3216.6096 297.59206 297.59206 42939.616 42939.616 -192.97877 -192.97877 Loop time of 41.8457 on 1 procs for 1000 steps with 2000 atoms Performance: 2.065 ns/day, 11.624 hours/ns, 23.897 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.391 | 41.391 | 41.391 | 0.0 | 98.91 Neigh | 0.22256 | 0.22256 | 0.22256 | 0.0 | 0.53 Comm | 0.030814 | 0.030814 | 0.030814 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.17043 | 0.17043 | 0.17043 | 0.0 | 0.41 Other | | 0.03073 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154.00 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119024.0 ave 119024 max 119024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119024 Ave neighs/atom = 59.512000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 292.781339541757, Press = 5.77099587633556 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3139.7144 -3139.7144 -3216.6096 -3216.6096 297.59206 297.59206 42939.616 42939.616 -192.97877 -192.97877 10000 -3142.611 -3142.611 -3217.3714 -3217.3714 289.33048 289.33048 42871.879 42871.879 -128.41648 -128.41648 Loop time of 39.5045 on 1 procs for 1000 steps with 2000 atoms Performance: 2.187 ns/day, 10.973 hours/ns, 25.314 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.072 | 39.072 | 39.072 | 0.0 | 98.90 Neigh | 0.198 | 0.198 | 0.198 | 0.0 | 0.50 Comm | 0.043106 | 0.043106 | 0.043106 | 0.0 | 0.11 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.18166 | 0.18166 | 0.18166 | 0.0 | 0.46 Other | | 0.009971 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112.00 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119112.0 ave 119112 max 119112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119112 Ave neighs/atom = 59.556000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 292.832421990217, Press = 4.16418126916614 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3142.611 -3142.611 -3217.3714 -3217.3714 289.33048 289.33048 42871.879 42871.879 -128.41648 -128.41648 11000 -3140.9746 -3140.9746 -3216.3471 -3216.3471 291.69936 291.69936 42837.751 42837.751 107.58676 107.58676 Loop time of 39.7267 on 1 procs for 1000 steps with 2000 atoms Performance: 2.175 ns/day, 11.035 hours/ns, 25.172 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 | 39.447 | 39.447 | 39.447 | 0.0 | 99.30 Neigh | 0.15594 | 0.15594 | 0.15594 | 0.0 | 0.39 Comm | 0.023121 | 0.023121 | 0.023121 | 0.0 | 0.06 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.090374 | 0.090374 | 0.090374 | 0.0 | 0.23 Other | | 0.0099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3189.00 ave 3189 max 3189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119124.0 ave 119124 max 119124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119124 Ave neighs/atom = 59.562000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.578408408279, Press = 0.563688061669842 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avn/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3119.5912 -3119.5912 -3204.4824 -3204.4824 328.53787 328.53787 43156.62 43156.62 -26.410191 -26.410191 12000 -3119.1151 -3119.1151 -3205.7575 -3205.7575 335.31509 335.31509 43230.848 43230.848 -233.20438 -233.20438 Loop time of 39.373 on 1 procs for 1000 steps with 2000 atoms Performance: 2.194 ns/day, 10.937 hours/ns, 25.398 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.06 | 39.06 | 39.06 | 0.0 | 99.20 Neigh | 0.14756 | 0.14756 | 0.14756 | 0.0 | 0.37 Comm | 0.023193 | 0.023193 | 0.023193 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13279 | 0.13279 | 0.13279 | 0.0 | 0.34 Other | | 0.009717 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137.00 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118920.0 ave 118920 max 118920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118920 Ave neighs/atom = 59.460000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.776483708697, Press = -8.88339529675812 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3119.1151 -3119.1151 -3205.7575 -3205.7575 335.31509 335.31509 43230.848 43230.848 -233.20438 -233.20438 13000 -3121.975 -3121.975 -3205.6175 -3205.6175 323.70513 323.70513 43078.414 43078.414 222.29059 222.29059 Loop time of 38.8659 on 1 procs for 1000 steps with 2000 atoms Performance: 2.223 ns/day, 10.796 hours/ns, 25.729 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.595 | 38.595 | 38.595 | 0.0 | 99.30 Neigh | 0.14751 | 0.14751 | 0.14751 | 0.0 | 0.38 Comm | 0.023296 | 0.023296 | 0.023296 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.090135 | 0.090135 | 0.090135 | 0.0 | 0.23 Other | | 0.00962 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149.00 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119232.0 ave 119232 max 119232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119232 Ave neighs/atom = 59.616000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.284250784251, Press = -3.86308696829873 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3121.975 -3121.975 -3205.6175 -3205.6175 323.70513 323.70513 43078.414 43078.414 222.29059 222.29059 14000 -3115.6617 -3115.6617 -3206.7026 -3206.7026 352.3377 352.3377 43079.377 43079.377 250.78225 250.78225 Loop time of 33.6153 on 1 procs for 1000 steps with 2000 atoms Performance: 2.570 ns/day, 9.338 hours/ns, 29.748 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.344 | 33.344 | 33.344 | 0.0 | 99.19 Neigh | 0.12536 | 0.12536 | 0.12536 | 0.0 | 0.37 Comm | 0.043482 | 0.043482 | 0.043482 | 0.0 | 0.13 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.092129 | 0.092129 | 0.092129 | 0.0 | 0.27 Other | | 0.009961 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185.00 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119206.0 ave 119206 max 119206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119206 Ave neighs/atom = 59.603000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.281317408382, Press = -1.58888409739183 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3115.6617 -3115.6617 -3206.7026 -3206.7026 352.3377 352.3377 43079.377 43079.377 250.78225 250.78225 15000 -3118.7527 -3118.7527 -3205.8807 -3205.8807 337.19455 337.19455 43021.601 43021.601 400.31001 400.31001 Loop time of 36.8658 on 1 procs for 1000 steps with 2000 atoms Performance: 2.344 ns/day, 10.241 hours/ns, 27.125 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.481 | 36.481 | 36.481 | 0.0 | 98.96 Neigh | 0.18653 | 0.18653 | 0.18653 | 0.0 | 0.51 Comm | 0.023552 | 0.023552 | 0.023552 | 0.0 | 0.06 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.16522 | 0.16522 | 0.16522 | 0.0 | 0.45 Other | | 0.009826 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145.00 ave 3145 max 3145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119326.0 ave 119326 max 119326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119326 Ave neighs/atom = 59.663000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.383434065543, Press = 2.45265530633279 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3118.7527 -3118.7527 -3205.8807 -3205.8807 337.19455 337.19455 43021.601 43021.601 400.31001 400.31001 16000 -3120.9102 -3120.9102 -3205.8669 -3205.8669 328.79091 328.79091 43150.939 43150.939 -110.39902 -110.39902 Loop time of 36.0628 on 1 procs for 1000 steps with 2000 atoms Performance: 2.396 ns/day, 10.017 hours/ns, 27.729 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.769 | 35.769 | 35.769 | 0.0 | 99.18 Neigh | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.42 Comm | 0.023507 | 0.023507 | 0.023507 | 0.0 | 0.07 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.11073 | 0.11073 | 0.11073 | 0.0 | 0.31 Other | | 0.009731 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178.00 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119072.0 ave 119072 max 119072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119072 Ave neighs/atom = 59.536000 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 333.433317572042, Press = 1.60837494271338 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3120.9102 -3120.9102 -3205.8669 -3205.8669 328.79091 328.79091 43150.939 43150.939 -110.39902 -110.39902 17000 -3121.1557 -3121.1557 -3205.8765 -3205.8765 327.87793 327.87793 43304.646 43304.646 -441.60776 -441.60776 Loop time of 34.6218 on 1 procs for 1000 steps with 2000 atoms Performance: 2.496 ns/day, 9.617 hours/ns, 28.884 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.29 | 34.29 | 34.29 | 0.0 | 99.04 Neigh | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.35 Comm | 0.043088 | 0.043088 | 0.043088 | 0.0 | 0.12 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.15722 | 0.15722 | 0.15722 | 0.0 | 0.45 Other | | 0.009779 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110.00 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118860.0 ave 118860 max 118860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118860 Ave neighs/atom = 59.430000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.394778449384, Press = 0.576560419475192 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3121.1557 -3121.1557 -3205.8765 -3205.8765 327.87793 327.87793 43304.646 43304.646 -441.60776 -441.60776 18000 -3116.7365 -3116.7365 -3201.5936 -3201.5936 328.40559 328.40559 43374.796 43374.796 -443.95266 -443.95266 Loop time of 36.5429 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.151 hours/ns, 27.365 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.232 | 36.232 | 36.232 | 0.0 | 99.15 Neigh | 0.12533 | 0.12533 | 0.12533 | 0.0 | 0.34 Comm | 0.023424 | 0.023424 | 0.023424 | 0.0 | 0.06 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.15192 | 0.15192 | 0.15192 | 0.0 | 0.42 Other | | 0.01005 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135.00 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118864.0 ave 118864 max 118864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118864 Ave neighs/atom = 59.432000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.292898074355, Press = -1.82320406520073 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3116.7365 -3116.7365 -3201.5936 -3201.5936 328.40559 328.40559 43374.796 43374.796 -443.95266 -443.95266 19000 -3121.3665 -3121.3665 -3207.3374 -3207.3374 332.71633 332.71633 43265.065 43265.065 -434.74668 -434.74668 Loop time of 36.7721 on 1 procs for 1000 steps with 2000 atoms Performance: 2.350 ns/day, 10.214 hours/ns, 27.195 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.377 | 36.377 | 36.377 | 0.0 | 98.93 Neigh | 0.16924 | 0.16924 | 0.16924 | 0.0 | 0.46 Comm | 0.043133 | 0.043133 | 0.043133 | 0.0 | 0.12 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.17246 | 0.17246 | 0.17246 | 0.0 | 0.47 Other | | 0.009911 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125.00 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118968.0 ave 118968 max 118968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118968 Ave neighs/atom = 59.484000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.432796828542, Press = -3.46120235555723 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3121.3665 -3121.3665 -3207.3374 -3207.3374 332.71633 332.71633 43265.065 43265.065 -434.74668 -434.74668 20000 -3122.1667 -3122.1667 -3208.1216 -3208.1216 332.6541 332.6541 43153.903 43153.903 -127.20273 -127.20273 Loop time of 36.5866 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.163 hours/ns, 27.332 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.194 | 36.194 | 36.194 | 0.0 | 98.93 Neigh | 0.18196 | 0.18196 | 0.18196 | 0.0 | 0.50 Comm | 0.043356 | 0.043356 | 0.043356 | 0.0 | 0.12 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.15728 | 0.15728 | 0.15728 | 0.0 | 0.43 Other | | 0.009787 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3156.00 ave 3156 max 3156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118900.0 ave 118900 max 118900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118900 Ave neighs/atom = 59.450000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.233497757572, Press = -2.143116675828 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3122.1667 -3122.1667 -3208.1216 -3208.1216 332.6541 332.6541 43153.903 43153.903 -127.20273 -127.20273 21000 -3120.6563 -3120.6563 -3206.0547 -3206.0547 330.50056 330.50056 43101.368 43101.368 89.501431 89.501431 Loop time of 37.7125 on 1 procs for 1000 steps with 2000 atoms Performance: 2.291 ns/day, 10.476 hours/ns, 26.516 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.403 | 37.403 | 37.403 | 0.0 | 99.18 Neigh | 0.1251 | 0.1251 | 0.1251 | 0.0 | 0.33 Comm | 0.043321 | 0.043321 | 0.043321 | 0.0 | 0.11 Output | 6.15e-05 | 6.15e-05 | 6.15e-05 | 0.0 | 0.00 Modify | 0.13146 | 0.13146 | 0.13146 | 0.0 | 0.35 Other | | 0.009743 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154.00 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119016.0 ave 119016 max 119016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119016 Ave neighs/atom = 59.508000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.314069536239, Press = -5.57469417738637 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3120.6563 -3120.6563 -3206.0547 -3206.0547 330.50056 330.50056 43101.368 43101.368 89.501431 89.501431 22000 -3118.2116 -3118.2116 -3205.0506 -3205.0506 336.07588 336.07588 43106.92 43106.92 185.10772 185.10772 Loop time of 35.0233 on 1 procs for 1000 steps with 2000 atoms Performance: 2.467 ns/day, 9.729 hours/ns, 28.552 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.754 | 34.754 | 34.754 | 0.0 | 99.23 Neigh | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.36 Comm | 0.023087 | 0.023087 | 0.023087 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.32 Other | | 0.009732 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101.00 ave 3101 max 3101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118918.0 ave 118918 max 118918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118918 Ave neighs/atom = 59.459000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.25327053528, Press = -3.446621711301 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3118.2116 -3118.2116 -3205.0506 -3205.0506 336.07588 336.07588 43106.92 43106.92 185.10772 185.10772 23000 -3119.9626 -3119.9626 -3206.9538 -3206.9538 336.66521 336.66521 43003.048 43003.048 364.0211 364.0211 Loop time of 31.1596 on 1 procs for 1000 steps with 2000 atoms Performance: 2.773 ns/day, 8.655 hours/ns, 32.093 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.914 | 30.914 | 30.914 | 0.0 | 99.21 Neigh | 0.12041 | 0.12041 | 0.12041 | 0.0 | 0.39 Comm | 0.023438 | 0.023438 | 0.023438 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091544 | 0.091544 | 0.091544 | 0.0 | 0.29 Other | | 0.00983 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3148.00 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119146.0 ave 119146 max 119146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119146 Ave neighs/atom = 59.573000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.312520968644, Press = -1.39938030943196 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3119.9626 -3119.9626 -3206.9538 -3206.9538 336.66521 336.66521 43003.048 43003.048 364.0211 364.0211 24000 -3117.7827 -3117.7827 -3204.7979 -3204.7979 336.75766 336.75766 43167.471 43167.471 5.8238309 5.8238309 Loop time of 32.6574 on 1 procs for 1000 steps with 2000 atoms Performance: 2.646 ns/day, 9.072 hours/ns, 30.621 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.391 | 32.391 | 32.391 | 0.0 | 99.18 Neigh | 0.12295 | 0.12295 | 0.12295 | 0.0 | 0.38 Comm | 0.022835 | 0.022835 | 0.022835 | 0.0 | 0.07 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.1114 | 0.1114 | 0.1114 | 0.0 | 0.34 Other | | 0.009632 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3155.00 ave 3155 max 3155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118930.0 ave 118930 max 118930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118930 Ave neighs/atom = 59.465000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.446712511607, Press = -2.20933726468854 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3117.7827 -3117.7827 -3204.7979 -3204.7979 336.75766 336.75766 43167.471 43167.471 5.8238309 5.8238309 25000 -3124.1075 -3124.1075 -3209.0876 -3209.0876 328.88153 328.88153 42984.781 42984.781 183.02252 183.02252 Loop time of 34.7805 on 1 procs for 1000 steps with 2000 atoms Performance: 2.484 ns/day, 9.661 hours/ns, 28.752 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.415 | 34.415 | 34.415 | 0.0 | 98.95 Neigh | 0.22154 | 0.22154 | 0.22154 | 0.0 | 0.64 Comm | 0.042948 | 0.042948 | 0.042948 | 0.0 | 0.12 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.091795 | 0.091795 | 0.091795 | 0.0 | 0.26 Other | | 0.009669 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145.00 ave 3145 max 3145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118952.0 ave 118952 max 118952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118952 Ave neighs/atom = 59.476000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.35307316959, Press = -2.73072767883201 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3124.1075 -3124.1075 -3209.0876 -3209.0876 328.88153 328.88153 42984.781 42984.781 183.02252 183.02252 26000 -3117.3372 -3117.3372 -3204.4447 -3204.4447 337.11505 337.11505 43248.517 43248.517 -156.96469 -156.96469 Loop time of 32.161 on 1 procs for 1000 steps with 2000 atoms Performance: 2.686 ns/day, 8.934 hours/ns, 31.094 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.918 | 31.918 | 31.918 | 0.0 | 99.24 Neigh | 0.11879 | 0.11879 | 0.11879 | 0.0 | 0.37 Comm | 0.023236 | 0.023236 | 0.023236 | 0.0 | 0.07 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.091235 | 0.091235 | 0.091235 | 0.0 | 0.28 Other | | 0.009852 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3147.00 ave 3147 max 3147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118878.0 ave 118878 max 118878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118878 Ave neighs/atom = 59.439000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.297691423342, Press = -2.30285051458667 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3117.3372 -3117.3372 -3204.4447 -3204.4447 337.11505 337.11505 43248.517 43248.517 -156.96469 -156.96469 27000 -3119.8585 -3119.8585 -3206.28 -3206.28 334.46013 334.46013 43072.418 43072.418 158.48953 158.48953 Loop time of 29.5468 on 1 procs for 1000 steps with 2000 atoms Performance: 2.924 ns/day, 8.207 hours/ns, 33.845 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.284 | 29.284 | 29.284 | 0.0 | 99.11 Neigh | 0.14001 | 0.14001 | 0.14001 | 0.0 | 0.47 Comm | 0.023331 | 0.023331 | 0.023331 | 0.0 | 0.08 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.090179 | 0.090179 | 0.090179 | 0.0 | 0.31 Other | | 0.009699 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3163.00 ave 3163 max 3163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119034.0 ave 119034 max 119034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119034 Ave neighs/atom = 59.517000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.426488482272, Press = -2.72737188942172 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3119.8585 -3119.8585 -3206.28 -3206.28 334.46013 334.46013 43072.418 43072.418 158.48953 158.48953 28000 -3116.4399 -3116.4399 -3204.8486 -3204.8486 342.1507 342.1507 43118.688 43118.688 177.69321 177.69321 Loop time of 31.2285 on 1 procs for 1000 steps with 2000 atoms Performance: 2.767 ns/day, 8.675 hours/ns, 32.022 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.942 | 30.942 | 30.942 | 0.0 | 99.08 Neigh | 0.16393 | 0.16393 | 0.16393 | 0.0 | 0.52 Comm | 0.022872 | 0.022872 | 0.022872 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.090452 | 0.090452 | 0.090452 | 0.0 | 0.29 Other | | 0.009627 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139.00 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119048.0 ave 119048 max 119048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119048 Ave neighs/atom = 59.524000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.390020652555, Press = -0.899189634543103 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3116.4399 -3116.4399 -3204.8486 -3204.8486 342.1507 342.1507 43118.688 43118.688 177.69321 177.69321 29000 -3124.267 -3124.267 -3206.4753 -3206.4753 318.15461 318.15461 42679.519 42679.519 1144.6566 1144.6566 Loop time of 30.8591 on 1 procs for 1000 steps with 2000 atoms Performance: 2.800 ns/day, 8.572 hours/ns, 32.405 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.619 | 30.619 | 30.619 | 0.0 | 99.22 Neigh | 0.11766 | 0.11766 | 0.11766 | 0.0 | 0.38 Comm | 0.023006 | 0.023006 | 0.023006 | 0.0 | 0.07 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089864 | 0.089864 | 0.089864 | 0.0 | 0.29 Other | | 0.009819 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138.00 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119446.0 ave 119446 max 119446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119446 Ave neighs/atom = 59.723000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.401614411616, Press = -0.652457838585538 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3124.267 -3124.267 -3206.4753 -3206.4753 318.15461 318.15461 42679.519 42679.519 1144.6566 1144.6566 30000 -3118.613 -3118.613 -3205.8131 -3205.8131 337.47364 337.47364 42989.722 42989.722 457.72684 457.72684 Loop time of 29.2842 on 1 procs for 1000 steps with 2000 atoms Performance: 2.950 ns/day, 8.134 hours/ns, 34.148 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | varavg| %total --------------------------------------------------------------- Pair | 30.349 | 30.349 | 30.349 | 0.0 | 99.19 Neigh | 0.1256 | 0.1256 | 0.1256 | 0.0 | 0.41 Comm | 0.022675 | 0.022675 | 0.022675 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090897 | 0.090897 | 0.090897 | 0.0 | 0.30 Other | | 0.01005 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3155.00 ave 3155 max 3155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119042.0 ave 119042 max 119042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119042 Ave neighs/atom = 59.521000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.313239927932, Press = -0.747671076367129 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3165.549 -3165.549 -3229.6776 -3229.6776 248.18429 248.18429 42626.626 42626.626 -334.34178 -334.34178 31000 -3163.7935 -3163.7935 -3228.3371 -3228.3371 249.79032 249.79032 42478.292 42478.292 277.28832 277.28832 Loop time of 31.5105 on 1 procs for 1000 steps with 2000 atoms Performance: 2.742 ns/day, 8.753 hours/ns, 31.735 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.26 | 31.26 | 31.26 | 0.0 | 99.20 Neigh | 0.10693 | 0.10693 | 0.10693 | 0.0 | 0.34 Comm | 0.022815 | 0.022815 | 0.022815 | 0.0 | 0.07 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091047 | 0.091047 | 0.091047 | 0.0 | 0.29 Other | | 0.02996 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114.00 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119110.0 ave 119110 max 119110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119110 Ave neighs/atom = 59.555000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.253807897453, Press = 0.645149137011709 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3163.7935 -3163.7935 -3228.3371 -3228.3371 249.79032 249.79032 42478.292 42478.292 277.28832 277.28832 32000 -3163.162 -3163.162 -3229.3385 -3229.3385 256.10979 256.10979 42592.597 42592.597 -105.87188 -105.87188 Loop time of 31.4958 on 1 procs for 1000 steps with 2000 atoms Performance: 2.743 ns/day, 8.749 hours/ns, 31.750 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.205 | 31.205 | 31.205 | 0.0 | 99.08 Neigh | 0.097884 | 0.097884 | 0.097884 | 0.0 | 0.31 Comm | 0.032527 | 0.032527 | 0.032527 | 0.0 | 0.10 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.15094 | 0.15094 | 0.15094 | 0.0 | 0.48 Other | | 0.009887 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3166.00 ave 3166 max 3166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119102.0 ave 119102 max 119102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119102 Ave neighs/atom = 59.551000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.286245207675, Press = 0.383878545267822 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3163.162 -3163.162 -3229.3385 -3229.3385 256.10979 256.10979 42592.597 42592.597 -105.87188 -105.87188 33000 -3166.7949 -3166.7949 -3229.6886 -3229.6886 243.40514 243.40514 42466.949 42466.949 147.77796 147.77796 Loop time of 30.0704 on 1 procs for 1000 steps with 2000 atoms Performance: 2.873 ns/day, 8.353 hours/ns, 33.255 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.833 | 29.833 | 29.833 | 0.0 | 99.21 Neigh | 0.1071 | 0.1071 | 0.1071 | 0.0 | 0.36 Comm | 0.022529 | 0.022529 | 0.022529 | 0.0 | 0.07 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.097379 | 0.097379 | 0.097379 | 0.0 | 0.32 Other | | 0.009863 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141.00 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119190.0 ave 119190 max 119190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119190 Ave neighs/atom = 59.595000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.239083681081, Press = 0.475046098537372 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3166.7949 -3166.7949 -3229.6886 -3229.6886 243.40514 243.40514 42466.949 42466.949 147.77796 147.77796 34000 -3163.2258 -3163.2258 -3228.8019 -3228.8019 253.78611 253.78611 42666.183 42666.183 -268.83969 -268.83969 Loop time of 31.2029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.769 ns/day, 8.667 hours/ns, 32.048 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.928 | 30.928 | 30.928 | 0.0 | 99.12 Neigh | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.34 Comm | 0.025427 | 0.025427 | 0.025427 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.1318 | 0.1318 | 0.1318 | 0.0 | 0.42 Other | | 0.01004 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160.00 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119056.0 ave 119056 max 119056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119056 Ave neighs/atom = 59.528000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.205090062547, Press = 0.579882713272536 Setting up Verlet run ... Unit style : metal Current step : 3400t step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3127.6413 -3127.6413 -3208.3413 -3208.3413 312.3172 312.3172 43073.831 43073.831 -45.578952 -45.578952 35000 -3127.7021 -3127.7021 -3212.2499 -3212.2499 327.20886 327.20886 42889.507 42889.507 369.01816 369.01816 Loop time of 30.51 on 1 procs for 1000 steps with 2000 atoms Performance: 2.832 ns/day, 8.475 hours/ns, 32.776 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.26 | 30.26 | 30.26 | 0.0 | 99.18 Neigh | 0.12595 | 0.12595 | 0.12595 | 0.0 | 0.41 Comm | 0.023154 | 0.023154 | 0.023154 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.09131 | 0.09131 | 0.09131 | 0.0 | 0.30 Other | | 0.009879 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142.00 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119164.0 ave 119164 max 119164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119164 Ave neighs/atom = 59.582000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 312.737019220346, Press = -0.131064353707113 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3127.7021 -3127.7021 -3212.2499 -3212.2499 327.20886 327.20886 42889.507 42889.507 369.01816 369.01816 36000 -3130.4496 -3130.4496 -3211.6767 -3211.6767 314.35737 314.35737 42897.128 42897.128 275.78702 275.78702 Loop time of 27.9127 on 1 procs for 1000 steps with 2000 atoms Performance: 3.095 ns/day, 7.754 hours/ns, 35.826 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.674 | 27.674 | 27.674 | 0.0 | 99.14 Neigh | 0.11723 | 0.11723 | 0.11723 | 0.0 | 0.42 Comm | 0.022557 | 0.022557 | 0.022557 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.089507 | 0.089507 | 0.089507 | 0.0 | 0.32 Other | | 0.009534 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3181.00 ave 3181 max 3181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119146.0 ave 119146 max 119146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119146 Ave neighs/atom = 59.573000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.73944946338, Press = 1.42695253661065 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3130.4496 -3130.4496 -3211.6767 -3211.6767 314.35737 314.35737 42897.128 42897.128 275.78702 275.78702 37000 -3127.2186 -3127.2186 -3211.2107 -3211.2107 325.05794 325.05794 43182.169 43182.169 -403.87629 -403.87629 Loop time of 27.0154 on 1 procs for 1000 steps with 2000 atoms Performance: 3.198 ns/day, 7.504 hours/ns, 37.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.779 | 26.779 | 26.779 | 0.0 | 99.12 Neigh | 0.11394 | 0.11394 | 0.11394 | 0.0 | 0.42 Comm | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090374 | 0.090374 | 0.090374 | 0.0 | 0.33 Other | | 0.009558 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121.00 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118978.0 ave 118978 max 118978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118978 Ave neighs/atom = 59.489000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.784012646855, Press = 2.1160312544649 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -3127.2186 -3127.2186 -3211.2107 -3211.2107 325.05794 325.05794 43182.169 43182.169 -403.87629 -403.87629 38000 -3134.5971 -3134.5971 -3214.6396 -3214.6396 309.77281 309.77281 43076.625 43076.625 -396.97566 -396.97566 Loop time of 26.8843 on 1 procs for 1000 steps with 2000 atoms Performance: 3.214 ns/day, 7.468 hours/ns, 37.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.651 | 26.651 | 26.651 | 0.0 | 99.13 Neigh | 0.11202 | 0.11202 | 0.11202 | 0.0 | 0.42 Comm | 0.022351 | 0.022351 | 0.022351 | 0.0 | 0.08 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.089169 | 0.089169 | 0.089169 | 0.0 | 0.33 Other | | 0.009609 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142.00 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119072.0 ave 119072 max 119072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119072 Ave neighs/atom = 59.536000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 312.775241830907, Press = -0.0268062358573144 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -3134.5971 -3134.5971 -3214.6396 -3214.6396 309.77281 309.77281 43076.625 43076.625 -396.97566 -396.97566 39000 -3128.1269 -3128.1269 -3206.0036 -3206.0036 301.39078 301.39078 43212.468 43212.468 -354.8294 -354.8294 Loop time of 26.8413 on 1 procs for 1000 steps with 2000 atoms Performance: 3.219 ns/day, 7.456 hours/ns, 37.256 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.603 | 26.603 | 26.603 | 0.0 | 99.11 Neigh | 0.1183 | 0.1183 | 0.1183 | 0.0 | 0.44 Comm | 0.022183 | 0.022183 | 0.022183 | 0.0 | 0.08 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.088679 | 0.088679 | 0.088679 | 0.0 | 0.33 Other | | 0.009372 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3182.00 ave 3182 max 3182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119020.0 ave 119020 max 119020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119020 Ave neighs/atom = 59.510000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.756442487451, Press = -0.438245079038535 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -3128.1269 -3128.1269 -3206.0036 -3206.0036 301.39078 301.39078 43212.468 43212.468 -354.8294 -354.8294 40000 -3130.9725 -3130.9725 -3212.1143 -3212.1143 314.02713 314.02713 43051.883 43051.883 -121.81296 -121.81296 Loop time of 26.8495 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.458 hours/ns, 37.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.611 | 26.611 | 26.611 | 0.0 | 99.11 Neigh | 0.11793 | 0.11793 | 0.11793 | 0.0 | 0.44 Comm | 0.022425 | 0.022425 | 0.022425 | 0.0 | 0.08 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.088736 | 0.088736 | 0.088736 | 0.0 | 0.33 Other | | 0.009451 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141.00 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118990.0 ave 118990 max 118990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118990 Ave neighs/atom = 59.495000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.76786539096, Press = -0.610127796520933 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -3130.9725 -3130.9725 -3212.1143 -3212.1143 314.02713 314.02713 43051.883 43051.883 -121.81296 -121.81296 41000 -3131.3791 -3131.3791 -3213.275 -3213.275 316.94557 316.94557 42790.86 42790.86 602.78671 602.78671 Loop time of 26.852 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.459 hours/ns, 37.241 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.614 | 26.614 | 26.614 | 0.0 | 99.11 Neigh | 0.11754 | 0.11754 | 0.11754 | 0.0 | 0.44 Comm | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.08 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.088646 | 0.088646 | 0.088646 | 0.0 | 0.33 Other | | 0.009603 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165.00 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119222.0 ave 119222 max 119222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119222 Ave neighs/atom = 59.611000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 312.817311311496, Press = -0.327577285634537 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -3131.3791 -3131.3791 -3213.275 -3213.275 316.94557 316.94557 42790.86 42790.86 602.78671 602.78671 42000 -3131.8576 -3131.8576 -3213.265 -3213.265 315.05516 315.05516 42796.261 42796.261 508.46575 508.46575 Loop time of 27.0277 on 1 procs for 1000 steps with 2000 atoms Performance: 3.197 ns/day, 7.508 hours/ns, 36.999 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.798 | 26.798 | 26.798 | 0.0 | 99.15 Neigh | 0.10902 | 0.10902 | 0.10902 | 0.0 | 0.40 Comm | 0.022018 | 0.022018 | 0.022018 | 0.0 | 0.08 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.088835 | 0.088835 | 0.088835 | 0.0 | 0.33 Other | | 0.009488 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179.00 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119182.0 ave 119182 max 119182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119182 Ave neighs/atom = 59.591000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 312.756768447618, Press = 0.721586125981914 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -3131.8576 -3131.8576 -3213.265 -3213.265 315.05516 315.05516 42796.261 42796.261 508.46575 508.46575 43000 -3130.146 -3130.146 -3211.6468 -3211.6468 315.41644 315.41644 42986.711 42986.711 18.923689 18.923689 Loop time of 27.0441 on 1 procs for 1000 steps with 2000 atoms Performance: 3.195 ns/day, 7.512 hours/ns, 36.977 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.808 | 26.808 | 26.808 | 0.0 | 99.13 Neigh | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.42 Comm | 0.023524 | 0.023524 | 0.023524 | 0.0 | 0.09 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.089671 | 0.089671 | 0.089671 | 0.0 | 0.33 Other | | 0.00972 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3161.00 ave 3161 max 3161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119186.0 ave 119186 max 119186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119186 Ave neighs/atom = 59.593000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 312.764827975523, Press = 0.290630952273313 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -3130.146 -3130.146 -3211.6468 -3211.6468 315.41644 315.41644 42986.711 42986.711 18.923689 18.923689 44000 -3130.3024 -3130.3024 -3210.4884 -3210.4884 310.32804 310.32804 43083.19 43083.19 -173.29063 -173.29063 Loop time of 26.9119 on 1 procs for 1000 steps with 2000 atoms Performance: 3.210 ns/day, 7.476 hours/ns, 37.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.673 | 26.673 | 26.673 | 0.0 | 99.11 Neigh | 0.11741 | 0.11741 | 0.11741 | 0.0 | 0.44 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 0.08 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.089766 | 0.089766 | 0.089766 | 0.0 | 0.33 Other | | 0.009459 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139.00 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118996.0 ave 118996 max 118996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118996 Ave neighs/atom = 59.498000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.739413502196, Press = 0.783205676220559 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -3130.3024 -3130.3024 -3210.4884 -3210.4884 310.32804 310.32804 43083.19 43083.19 -173.29063 -173.29063 45000 -3134.0359 -3134.0359 -3213.7079 -3213.7079 308.33871 308.33871 42931.427 42931.427 74.644026 74.644026 Loop time of 26.8751 on 1 procs for 1000 steps with 2000 atoms Performance: 3.215 ns/day, 7.465 hours/ns, 37.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.636 | 26.636 | 26.636 | 0.0 | 99.11 Neigh | 0.11768 | 0.11768 | 0.11768 | 0.0 | 0.44 Comm | 0.022418 | 0.022418 | 0.022418 | 0.0 | 0.08 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.089436 | 0.089436 | 0.089436 | 0.0 | 0.33 Other | | 0.009522 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160.00 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119096.0 ave 119096 max 119096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119096 Ave neighs/atom = 59.548000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.775148340805, Press = -0.19110294581117 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -3134.0359 -3134.0359 -3213.7079 -3213.7079 308.33871 308.33871 42931.427 42931.427 74.644026 74.644026 46000 -3129.842 -3129.842 -3209.9131 -3209.9131 309.88313 309.88313 43016.539 43016.539 35.556425 35.556425 Loop time of 26.8711 on 1 procs for 1000 steps with 2000 atoms Performance: 3.215 ns/day, 7.464 hours/ns, 37.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.646 | 26.646 | 26.646 | 0.0 | 99.16 Neigh | 0.10484 | 0.10484 | 0.10484 | 0.0 | 0.39 Comm | 0.021987 | 0.021987 | 0.021987 | 0.0 | 0.08 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.088366 | 0.088366 | 0.088366 | 0.0 | 0.33 Other | | 0.00951 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3155.00 ave 3155 max 3155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118972.0 ave 118972 max 118972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118972 Ave neighs/atom = 59.486000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 312.768378725728, Press = -0.490332521570465 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -3129.842 -3129.842 -3209.9131 -3209.9131 309.88313 309.88313 43016.539 43016.539 35.556425 35.556425 47000 -3134.7766 -3134.7766 -3213.4908 -3213.4908 304.63209 304.63209 42899.544 42899.544 167.16 167.16 Loop time of 26.8819 on 1 procs for 1000 steps with 2000 atoms Performance: 3.214 ns/day, 7.467 hours/ns, 37.200 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.647 | 26.647 | 26.647 | 0.0 | 99.13 Neigh | 0.11486 | 0.11486 | 0.11486 | 0.0 | 0.43 Comm | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.08 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.088795 | 0.088795 | 0.088795 | 0.0 | 0.33 Other | | 0.009273 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3124.00 ave 3124 max 3124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119126.0 ave 119126 max 119126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119126 Ave neighs/atom = 59.563000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.71331995359, Press = -0.106201968628963 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -3134.7766 -3134.7766 -3213.4908 -3213.4908 304.63209 304.63209 42899.544 42899.544 167.16 167.16 48000 -3131.0603 -3131.0603 -3211.2639 -3211.2639 310.39613 310.39613 42975.851 42975.851 7.297411 7.297411 Loop time of 26.9211 on 1 procs for 1000 steps with 2000 atoms Performance: 3.209 ns/day, 7.478 hours/ns, 37.146 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.691 | 26.691 | 26.691 | 0.0 | 99.14 Neigh | 0.11041 | 0.11041 | 0.11041 | 0.0 | 0.41 Comm | 0.022217 | 0.022217 | 0.022217 | 0.0 | 0.08 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.088566 | 0.088566 | 0.088566 | 0.0 | 0.33 Other | | 0.009399 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3183.00 ave 3183 max 3183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119110.0 ave 119110 max 119110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119110 Ave neighs/atom = 59.555000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.71214155801, Press = -0.328362108783364 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -3131.0603 -3131.0603 -3211.2639 -3211.2639 310.39613 310.39613 42975.851 42975.851 7.297411 7.297411 49000 -3133.6104 -3133.6104 -3213.8485 -3213.8485 310.5299 310.5299 43018.065 43018.065 -170.54252 -170.54252 Loop time of 26.9637 on 1 procs for 1000 steps with 2000 atoms Performance: 3.204 ns/day, 7.490 hours/ns, 37.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.726 | 26.726 | 26.726 | 0.0 | 99.12 Neigh | 0.11691 | 0.11691 | 0.11691 | 0.0 | 0.43 Comm | 0.022261 | 0.022261 | 0.022261 | 0.0 | 0.08 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088839 | 0.088839 | 0.088839 | 0.0 | 0.33 Other | | 0.009423 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3150.00 ave 3150 max 3150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118938.0 ave 118938 max 118938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118938 Ave neighs/atom = 59.469000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.683452846563, Press = -0.543601211365819 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -3133.6104 -3133.6104 -3213.8485 -3213.8485 310.5299 310.5299 43018.065 43018.065 -170.54252 -170.54252 50000 -3129.7904 -3129.7904 -3212.3291 -3212.3291 319.43324 319.43324 43022.422 43022.422 -52.075268 -52.075268 Loop time of 26.8474 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.458 hours/ns, 37.248 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.614 | 26.614 | 26.614 | 0.0 | 99.13 Neigh | 0.11282 | 0.11282 | 0.11282 | 0.0 | 0.42 Comm | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.08 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088952 | 0.088952 | 0.088952 | 0.0 | 0.33 Other | | 0.009418 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3152.00 ave 3152 max 3152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118950.0 ave 118950 max 118950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118950 Ave neighs/atom = 59.475000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.692937329283, Press = -1.52909100863181 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -3129.7904 -3129.7904 -3212.3291 -3212.3291 319.43324 319.43324 43022.422 43022.422 -52.075268 -52.075268 51000 -3129.2996 -3129.2996 -3209.6895 -3209.6895 311.11705 311.11705 42804.569 42804.569 573.84572 573.84572 Loop time of 26.8195 on 1 procs for 1000 steps with 2000 atoms Performance: 3.222 ns/day, 7.450 hours/ns, 37.286 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.585 | 26.585 | 26.585 | 0.0 | 99.13 Neigh | 0.11407 | 0.11407 | 0.11407 | 0.0 | 0.43 Comm | 0.022333 | 0.022333 | 0.022333 | 0.0 | 0.08 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.088468 | 0.088468 | 0.088468 | 0.0 | 0.33 Other | | 0.009416 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3164.00 ave 3164 max 3164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119252.0 ave 119252 max 119252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119252 Ave neighs/atom = 59.626000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 312.671170664862, Press = -0.218820913522105 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -3129.2996 -3129.2996 -3209.6895 -3209.6895 311.11705 311.11705 42804.569 42804.569 573.84572 573.84572 52000 -3131.3622 -3131.3622 -3214.3278 -3214.3278 321.08538 321.08538 42790.328 42790.328 460.8443 460.8443 Loop time of 27.1179 on 1 procs for 1000 steps with 2000 atoms Performance: 3.186 ns/day, 7.533 hours/ns, 36.876 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.886 | 26.886 | 26.886 | 0.0 | 99.14 Neigh | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.41 Comm | 0.022277 | 0.022277 | 0.022277 | 0.0 | 0.08 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.089288 | 0.089288 | 0.089288 | 0.0 | 0.33 Other | | 0.009475 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3188.00 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119262.0 ave 119262 max 119262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119262 Ave neighs/atom = 59.631000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.728324526721, Press = -0.0460475594814435 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -3131.3622 -3131.3622 -3214.3278 -3214.3278 321.08538 321.08538 42790.328 42790.328 460.8443 460.8443 53000 -3131.9881 -3131.9881 -3210.3762 -3210.3762 303.37017 303.37017 42990.338 42990.338 -52.322713 -52.322713 Loop time of 26.7006 on 1 procs for 1000 steps with 2000 atoms Performance: 3.236 ns/day, 7.417 hours/ns, 37.452 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.462 | 26.462 | 26.462 | 0.0 | 99.10 Neigh | 0.11932 | 0.11932 | 0.11932 | 0.0 | 0.45 Comm | 0.022154 | 0.022154 | 0.022154 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088254 | 0.088254 | 0.088254 | 0.0 | 0.33 Other | | 0.009321 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154.00 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119218.0 ave 119218 max 119218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119218 Ave neighs/atom = 59.609000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 312.752745779955, Press = 0.353010278066155 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -3131.9881 -3131.9881 -3210.3762 -3210.3762 303.37017 303.37017 42990.338 42990.338 -52.322713 -52.322713 54000 -3128.979 -3128.979 -3208.3664 -3208.3664 307.23753 307.23753 43063.239 43063.239 -100.96816 -100.96816 Loop time of 26.701 on 1 procs for 1000 steps with 2000 atoms Performance: 3.236 ns/day, 7.417 hours/ns, 37.452 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.466 | 26.466 | 26.466 | 0.0 | 99.12 Neigh | 0.11512 | 0.11512 | 0.11512 | 0.0 | 0.43 Comm | 0.022164 | 0.022164 | 0.022164 | 0.0 | 0.08 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.088235 | 0.088235 | 0.088235 | 0.0 | 0.33 Other | | 0.009374 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165.00 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119012.0 ave 119012 max 119012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119012 Ave neighs/atom = 59.506000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.803430044233, Press = -0.240090887293942 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -3128.979 -3128.979 -3208.3664 -3208.3664 307.23753 307.23753 43063.239 43063.239 -100.96816 -100.96816 55000 -3129.939 -3129.939 -3210.0273 -3210.0273 309.9498 309.9498 43028.142 43028.142 -12.187749 -12.187749 Loop time of 26.5927 on 1 procs for 1000 steps with 2000 atoms Performance: 3.249 ns/day, 7.387 hours/ns, 37.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.363 | 26.363 | 26.363 | 0.0 | 99.14 Neigh | 0.11033 | 0.11033 | 0.11033 | 0.0 | 0.41 Comm | 0.022196 | 0.022196 | 0.022196 | 0.0 | 0.08 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.087978 | 0.087978 | 0.087978 | 0.0 | 0.33 Other | | 0.009431 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3111.00 ave 3111 max 3111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119032.0 ave 119032 max 119032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119032 Ave neighs/atom = 59.516000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 312.789128093585, Press = -0.0491066484102724 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -3129.939 -3129.939 -3210.0273 -3210.0273 309.9498 309.9498 43028.142 43028.142 -12.187749 -12.187749 56000 -3126.7541 -3126.7541 -3208.9741 -3208.9741 318.20017 318.20017 42927.331 42927.331 294.78421 294.78421 Loop time of 26.9379 on 1 procs for 1000 steps with 2000 atoms Performance: 3.207 ns/day, 7.483 hours/ns, 37.122 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.702 | 26.702 | 26.702 | 0.0 | 99.12 Neigh | 0.11583 | 0.11583 | 0.11583 | 0.0 | 0.43 Comm | 0.022418 | 0.022418 | 0.022418 | 0.0 | 0.08 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.088566 | 0.088566 | 0.088566 | 0.0 | 0.33 Other | | 0.00946 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3159.00 ave 3159 max 3159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119236.0 ave 119236 max 119236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119236 Ave neighs/atom = 59.618000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.788426766896, Press = 0.183643300622478 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -3126.7541 -3126.7541 -3208.9741 -3208.9741 318.20017 318.20017 42927.331 42927.331 294.78421 294.78421 57000 -3133.4095 -3133.4095 -3212.8752 -3212.8752 307.54055 307.54055 42814.317 42814.317 350.64244 350.64244 Loop time of 26.8348 on 1 procs for 1000 steps with 2000 atoms Performance: 3.220 ns/day, 7.454 hours/ns, 37.265 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.601 | 26.601 | 26.601 | 0.0 | 99.13 Neigh | 0.11363 | 0.11363 | 0.11363 | 0.0 | 0.42 Comm | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.08 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.089066 | 0.089066 | 0.089066 | 0.0 | 0.33 Other | | 0.00935 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139.00 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119362.0 ave 119362 max 119362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119362 Ave neighs/atom = 59.681000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.815599283049, Press = 1.18134836348011 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -3133.4095 -3133.4095 -3212.8752 -3212.8752 307.54055 307.54055 42814.317 42814.317 350.64244 350.64244 58000 -3126.9439 -3126.9439 -3209.9658 -3209.9658 321.30351 321.30351 43077.763 43077.763 -37.019904 -37.019904 Loop time of 26.9051 on 1 procs for 1000 steps with 2000 atoms Performance: 3.211 ns/day, 7.474 hours/ns, 37.168 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.664 | 26.664 | 26.664 | 0.0 | 99.10 Neigh | 0.12022 | 0.12022 | 0.12022 | 0.0 | 0.45 Comm | 0.022528 | 0.022528 | 0.022528 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088866 | 0.088866 | 0.088866 | 0.0 | 0.33 Other | | 0.009515 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3168.00 ave 3168 max 3168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119106.0 ave 119106 max 119106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119106 Ave neighs/atom = 59.553000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.854109065049, Press = 0.629052397613585 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -3126.9439 -3126.9439 -3209.9658 -3209.9658 321.30351 321.30351 43077.763 43077.763 -37.019904 -37.019904 59000 -3132.6459 -3132.6459 -3214.3187 -3214.3187 316.08195 316.08195 42984.925 42984.925 -64.934661 -64.934661 Loop time of 26.719 on 1 procs for 1000 steps with 2000 atoms Performance: 3.234 ns/day, 7.422 hours/ns, 37.427 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.485 | 26.485 | 26.485 | 0.0 | 99.13 Neigh | 0.11414 | 0.11414 | 0.11414 | 0.0 | 0.43 Comm | 0.021979 | 0.021979 | 0.021979 | 0.0 | 0.08 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088045 | 0.088045 | 0.088045 | 0.0 | 0.33 Other | | 0.009313 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141.00 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119100.0 ave 119100 max 119100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119100 Ave neighs/atom = 59.550000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.884453554168, Press = 0.260196120353454 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -3132.6459 -3132.6459 -3214.3187 -3214.3187 316.08195 316.08195 42984.925 42984.925 -64.934661 -64.934661 60000 -3127.3227 -3127.3227 -3208.2053 -3208.2053 313.024 313.024 43086.37 43086.37 -54.824023 -54.824023 Loop time of 28.178 on 1 procs for 1000 steps with 2000 atoms Performance: 3.066 ns/day, 7.827 hours/ns, 35.489 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.932 | 27.932 | 27.932 | 0.0 | 99.13 Neigh | 0.11999 | 0.11999 | 0.11999 | 0.0 | 0.43 Comm | 0.023384 | 0.023384 | 0.023384 | 0.0 | 0.08 Output | 6.45e-05 | 6.45e-05 | 6.45e-05 | 0.0 | 0.00 Modify | 0.092625 | 0.092625 | 0.092625 | 0.0 | 0.33 Other | | 0.01028 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3175.00 ave 3175 max 3175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119160.0 ave 119160 max 119160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119160 Ave neighs/atom = 59.580000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.929450411657, Press = -0.0307767662149241 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -3127.3227 -3127.3227 -3208.2053 -3208.2053 313.024 313.024 43086.37 43086.37 -54.824023 -54.824023 61000 -3132.1889 -3132.1889 -3211.4075 -3211.4075 306.58415 306.58415 42985.953 42985.953 -16.918483 -16.918483 Loop time of 27.2859 on 1 procs for 1000 steps with 2000 atoms Performance: 3.166 ns/day, 7.579 hours/ns, 36.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.049 | 27.049 | 27.049 | 0.0 | 99.13 Neigh | 0.11398 | 0.11398 | 0.11398 | 0.0 | 0.42 Comm | 0.02259 | 0.02259 | 0.02259 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.09095 | 0.09095 | 0.09095 | 0.0 | 0.33 Other | | 0.009669 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119.00 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119018.0 ave 119018 max 119018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119018 Ave neighs/atom = 59.509000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.970632970616, Press = 0.213122791537222 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -3132.1889 -3132.1889 -3211.4075 -3211.4075 306.58415 306.58415 42985.953 42985.953 -16.918483 -16.918483 62000 -3128.6697 -3128.6697 -3211.3044 -3211.3044 319.80479 319.80479 43187.541 43187.541 -432.09109 -432.09109 Loop time of 26.9093 on 1 procs for 1000 steps with 2000 atoms Performance: 3.211 ns/day, 7.475 hours/ns, 37.162 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.667 | 26.667 | 26.667 | 0.0 | 99.10 Neigh | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.45 Comm | 0.02233 | 0.02233 | 0.02233 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.088807 | 0.088807 | 0.088807 | 0.0 | 0.33 Other | | 0.009492 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119.00 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118966.0 ave 118966 max 118966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118966 Ave neighs/atom = 59.483000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.986862206384, Press = -0.330775737050936 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -3128.6697 -3128.6697 -3211.3044 -3211.3044 319.80479 319.80479 43187.541 43187.541 -432.09109 -432.09109 63000 -3131.4651 -3131.4651 -3212.4934 -3212.4934 313.58792 313.58792 43098.937 43098.937 -277.64792 -277.64792 Loop time of 26.8147 on 1 procs for 1000 steps with 2000 atoms Performance: 3.222 ns/day, 7.449 hours/ns, 37.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.582 | 26.582 | 26.582 | 0.0 | 99.13 Neigh | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.42 Comm | 0.022088 | 0.022088 | 0.022088 | 0.0 | 0.08 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088319 | 0.088319 | 0.088319 | 0.0 | 0.33 Other | | 0.009312 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133.00 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118842.0 ave 118842 max 118842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118842 Ave neighs/atom = 59.421000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.993991081649, Press = -0.362936915529418 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -3131.4651 -3131.4651 -3212.4934 -3212.4934 313.58792 313.58792 43098.937 43098.937 -277.64792 -277.64792 64000 -3129.7316 -3129.7316 -3211.2494 -3211.2494 315.4824 315.4824 42932.965 42932.965 247.85693 247.85693 Loop time of 27.7564 on 1 procs for 1000 steps with 2000 atoms Performance: 3.113 ns/day, 7.710 hours/ns, 36.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.519 | 27.519 | 27.519 | 0.0 | 99.14 Neigh | 0.11681 | 0.11681 | 0.11681 | 0.0 | 0.42 Comm | 0.022294 | 0.022294 | 0.022294 | 0.0 | 0.08 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088934 | 0.088934 | 0.088934 | 0.0 | 0.32 Other | | 0.009401 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3093.00 ave 3093 max 3093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119044.0 ave 119044 max 119044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119044 Ave neighs/atom = 59.522000 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 313.011885682848, Press = -0.826553158706251 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -3129.7316 -3129.7316 -3211.2494 -3211.2494 315.4824 315.4824 42932.965 42932.965 247.85693 247.85693 65000 -3129.8802 -3129.8802 -3212.5444 -3212.5444 319.91897 319.91897 42598.984 42598.984 1180.2496 1180.2496 Loop time of 26.2001 on 1 procs for 1000 steps with 2000 atoms Performance: 3.298 ns/day, 7.278 hours/ns, 38.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.976 | 25.976 | 25.976 | 0.0 | 99.15 Neigh | 0.10766 | 0.10766 | 0.10766 | 0.0 | 0.41 Comm | 0.021443 | 0.021443 | 0.021443 | 0.0 | 0.08 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.08559 | 0.08559 | 0.08559 | 0.0 | 0.33 Other | | 0.008922 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3197.00 ave 3197 max 3197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119470.0 ave 119470 max 119470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119470 Ave neighs/atom = 59.735000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.038562135741, Press = 0.314954530063428 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -3129.8802 -3129.8802 -3212.5444 -3212.5444 319.91897 319.91897 42598.984 42598.984 1180.2496 1180.2496 66000 -3129.4242 -3129.4242 -3212.3763 -3212.3763 321.03305 321.03305 42872.824 42872.824 333.35499 333.35499 Loop time of 26.2216 on 1 procs for 1000 steps with 2000 atoms Performance: 3.295 ns/day, 7.284 hours/ns, 38.136 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.985 | 25.985 | 25.985 | 0.0 | 99.10 Neigh | 0.12018 | 0.12018 | 0.12018 | 0.0 | 0.46 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.086063 | 0.086063 | 0.086063 | 0.0 | 0.33 Other | | 0.009057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3157.00 ave 3157 max 3157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119258.0 ave 119258 max 119258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119258 Ave neighs/atom = 59.629000 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 313.068942590729, Press = 0.302807251107845 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -3129.4242 -3129.4242 -3212.3763 -3212.3763 321.03305 321.03305 42872.824 42872.824 333.35499 333.35499 67000 -3131.8662 -3131.8662 -3213.3861 -3213.3861 315.49036 315.49036 42990.193 42990.193 -7.0404612 -7.0404612 Loop time of 26.3961 on 1 procs for 1000 steps with 2000 atoms Performance: 3.273 ns/day, 7.332 hours/ns, 37.884 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.169 | 26.169 | 26.169 | 0.0 | 99.14 Neigh | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.42 Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 0.08 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.085847 | 0.085847 | 0.085847 | 0.0 | 0.33 Other | | 0.009091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3157.00 ave 3157 max 3157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119126.0 ave 119126 max 119126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119126 Ave neighs/atom = 59.563000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.069692490148, Press = 0.640267331125993 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -3131.8662 -3131.8662 -3213.3861 -3213.3861 315.49036 315.49036 42990.193 42990.193 -7.0404612 -7.0404612 68000 -3129.3263 -3129.3263 -3211.9559 -3211.9559 319.78532 319.78532 43086.741 43086.741 -246.83611 -246.83611 Loop time of 26.0545 on 1 procs for 1000 steps with 2000 atoms Performance: 3.316 ns/day, 7.237 hours/ns, 38.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.829 | 25.829 | 25.829 | 0.0 | 99.14 Neigh | 0.10954 | 0.10954 | 0.10954 | 0.0 | 0.42 Comm | 0.02131 | 0.02131 | 0.02131 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.085418 | 0.085418 | 0.085418 | 0.0 | 0.33 Other | | 0.008892 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139.00 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119024.0 ave 119024 max 119024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119024 Ave neighs/atom = 59.512000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 313.088265572043, Press = 0.214707216497379 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -3129.3263 -3129.3263 -3211.9559 -3211.9559 319.78532 319.78532 43086.741 43086.741 -246.83611 -246.83611 69000 -3133.6886 -3133.6886 -3214.0548 -3214.0548 311.0253 311.0253 43001.693 43001.693 -159.04426 -159.04426 Loop time of 25.8958 on 1 procs for 1000 steps with 2000 atoms Performance: 3.336 ns/day, 7.193 hours/ns, 38.616 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.671 | 25.671 | 25.671 | 0.0 | 99.13 Neigh | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.42 Comm | 0.021279 | 0.021279 | 0.021279 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.085341 | 0.085341 | 0.085341 | 0.0 | 0.33 Other | | 0.008946 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3168.00 ave 3168 max 3168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119070.0 ave 119070 max 119070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119070 Ave neighs/atom = 59.535000 Neighbor list builds = 23 Dangerous builds = 0 42994.6766705305 LAMMPS calculation completed